,BCUTi-1h,BCUTd-1h,TopoPSA(NO),BCUTs-1l,VR3_D,SMR_VSA1,BCUTv-1h,SlogP_VSA2,BCUTd-1l,BCUTc-1h,SMR_VSA5,SdsssP,IC0,BCUTm-1l,Mv,BCUTi-1l,EState_VSA1,BCUTc-1l,TopoPSA,PEOE_VSA8,BCUTdv-1h,Xch-7d,MID_h,MDEC-23,MDEC-33,Xch-6dv,BCUTm-1h,BCUTv-1l,AMID_N,smiles,Class,ld50,ld50_mg/kg
0,0.5815749289906422,0.7301463332564545,0.0250875908074189,0.34677750377614,0.3397011527746409,0.0248148841216949,0.0106874957333653,0.0102015890562109,0.3473598246578399,0.4357609798782011,9.134120781371808e-05,1.0,0.6943900931639144,0.3574364355404414,0.2603553059766647,0.9509709577919112,0.0048868076169572,0.5245150333824466,0.0227618038469136,0.0265388823119662,0.9952007686050112,0.0115556796277628,0.023831879820753,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0349593575611708,0.4852874604903393,0.1256213921868464,O=[N+]([O-])c1cccc(O)c1,2,2.271785415,744.0000001192129
1,0.5736000250499227,0.9349735834048336,0.0287891684316791,0.2695887957558281,0.433883472783087,0.0379022711918217,0.0111585212411001,0.0277641248902588,0.3524394646133718,0.3475332046810286,0.0576701923631538,1.0,0.5570614639488555,0.3570614315956956,0.1476626121120722,0.9490893359974544,0.0060587090966886,0.6154621795087598,0.0261202205420161,0.07720192077497,0.7122719246271025,0.01366484520812,0.0239536364164803,0.1332844245146256,0.0426752498792811,0.0052359735152472,0.0347538559392619,0.4882607849006245,0.0714415720756818,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,2,2.559425985,660.0000000355157
2,0.443393064146073,0.940064590981091,0.0171697777073972,0.031706242430954,0.2993397642057884,0.0311759196087684,0.1359086578505883,0.0210662722512296,0.3469214155624602,0.4219537446171397,0.0190403006249754,1.0,0.6635593574212316,0.3620643787493944,0.1724966267164061,0.8463624040657473,0.0100431069485116,0.5401255372316968,0.0185880282322515,0.0,0.8554443706300275,0.0155408083777263,0.0251908920757574,0.235579578111588,0.0376271162851974,0.0272069164664797,0.1745505486535389,0.4879657937063312,0.0,O=S1(=O)CCCCO1,1,2.435117812,499.9999997580203
3,0.4420488242244687,0.7094642546239177,0.0140659949721886,0.0633698323344899,0.3004116429590775,0.0311120553616738,0.1356941961574033,0.0231105019064798,0.3491413207772962,0.3828845208141086,0.0090982735100735,1.0,0.8089304071497382,0.3626905813397577,0.25192168792395,0.8497766598772808,0.0112770790637369,0.5767079810210309,0.0196620031967816,0.0,0.8546657026951062,0.0146520146520146,0.0315272288396908,0.0258174941318504,,0.0202302481765715,0.2040017829706975,0.4881266771452235,0.0,O=S1OCC(CCl)O1,0,3.717642769,30.000000027024814
4,0.5760725979619632,0.9363752194705072,0.0237217680476652,0.118438211743151,0.3994997324667163,0.0355504021401366,0.1356451982698461,0.0366014351417766,0.3490166330145292,0.4818570309202475,0.0287893285198262,1.0,0.7034897919970383,0.3611793072641219,0.1731002885716553,0.8493781185909465,0.0116075846498494,0.5028768458484676,0.0306100824338643,0.0559991900119529,0.8568577021179253,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0136034582332398,0.1745016958084395,0.4876695408716225,0.1720371265664554,CNC(=O)ON=C1SCCOC1(C)C,0,5.560858715,0.6000000006453813
5,0.4423417177936919,0.9378054063921244,0.0156139274332429,0.2516105316312984,0.4415382989230062,0.0345101948086376,0.0105489430732599,0.0060968568336358,0.3491515295600747,0.4173267190332132,0.0579548632381597,1.0,0.5243848211777805,0.3577396281782907,0.1987244297887999,0.9524172869911692,0.0,0.3681247826624774,0.0141664122411594,0.0724089952772026,0.8565829897058254,0.0740887701967468,0.0193410669688366,0.1328992960560521,0.0737783374074686,0.034533556990424,0.0348443075641061,0.487911728110233,0.0,CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1,1,2.928259385,273.9999998955452
6,0.4431737981690404,0.9396573693236908,0.042197984916566,0.0287578351112496,0.5390345026358352,0.1010366226710888,0.1358678918948225,0.0745441451401567,0.3514343262079069,0.4658939474595112,0.0377742633432466,0.4519912838520983,0.754750583241493,0.3637378150169238,0.2056678798828533,0.8681124708427289,0.0342217671148129,0.5315516762052558,0.0488568811623354,0.1286179336487108,0.8555433232265843,0.0,0.1081413841595045,0.0543347963069908,0.0048356959214902,0.0,0.2040369940042443,0.487986800848888,0.0,CC(OP(=O)(OCCCl)C(C)OP(=O)(CCCl)OCCCl)P(=O)(OCCCl)OCCCl,2,2.347974941,2739.9999977136645
7,0.5741483150770799,0.936384467876775,0.0184524634296007,0.2687138687237808,0.4845212766242116,0.0354438884111308,0.0114007751958871,0.0246666554867382,0.3489027426022294,0.3931805268274274,0.0287893285198262,1.0,0.567840480170806,0.3570108086012046,0.2313558615763153,0.9488408702337848,0.0055595223406923,0.3962151879074711,0.0167417970223235,0.079509350596697,0.8558762052054172,0.0350150244819709,0.0255798981904863,0.1889584133371621,0.0794975898013985,0.0147009118470518,0.0348180640796652,0.4879711634423395,0.060505773846051,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccccc3)ccc21,2,1.926251285,3500.00000164339
8,0.4394219104749028,0.5243764468337224,0.008008867950672,0.3020504758842241,0.3794758796189357,0.0126340903972739,0.0089158212886084,0.0119034857091006,0.352425423078561,0.2313214306341497,0.0861037541776324,1.0,0.4180255570060848,0.3591375596408127,0.1000616093512354,0.9592957502361285,0.0,0.6482366929698701,0.0072663924857671,0.0289035036829259,0.7110141160411992,0.0,0.0056717517997601,,0.1578272880352551,0.0,0.034735310912439,0.4883122553340179,0.0,CCCC/C=C\CCCCCCO,3,1.137503518,13429.99998800042
9,0.4427614048308741,0.9423466337159286,0.0135157069617371,0.0308212041294668,0.4571747978850784,0.0208265225705754,0.1359644654300826,0.0085720004606992,0.3468555101229413,0.4120829769470237,0.0145387629168595,1.0,0.741442772630172,0.3574639240327943,0.3972546710056353,0.8450162325569085,0.0097643157379881,0.5290929100243228,0.0152727142113108,0.0219728006738215,0.8550212443479955,0.028083028083028,0.0424536975676565,0.1662442973328504,0.0705467826163804,0.0105804675147421,0.2040281816423015,0.4879909836895527,0.0,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,3,1.674782231,7529.00000312506
10,0.5959646100811058,0.9361836737347836,0.026924523446624,0.2413988799448143,0.4670240997515911,0.0244962839219488,0.0665648552474783,0.0261841440261609,0.3472658389464689,0.4734146646646048,0.0056875572180734,1.0,0.8192314747108503,0.3574453397884627,0.4159433619070296,0.9507673341145232,0.0154706829522368,0.5246331921721075,0.0244284405811677,0.0219728006738215,0.8556603384606234,0.0518509404390175,0.0611030041224391,0.0876895792837468,0.0738832308180395,0.0125363552765121,0.2040426447505788,0.4879526901447226,0.1985761254295873,O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,3,1.6994630830000002,7499.999997441714
11,0.4394222789961546,0.7461356949759238,0.008008867950672,0.2760813193065247,0.440338095035352,0.0126340903972739,0.0115634268328419,0.0119034857091006,0.3527260018528278,0.2963181025328557,0.0838774673998598,1.0,0.4398737708698316,0.3568613808781796,0.1605398474848429,0.9481623602643796,0.0,0.5781965694486264,0.0072663924857671,0.0547929050857623,0.711015524797019,0.0426708298200402,0.0057891243557133,0.2553940232340986,0.0654095241471157,0.0566954492349342,0.0347353216703301,0.4883122223394091,0.0,OCC1CCc2cc(C3CCCCC3)ccc21,1,2.8925680860000003,294.99999998253105
12,0.4415798169460954,0.7566281863823413,0.0135157069617371,0.2845919387472446,0.4507052233479396,0.0237243870493498,0.0660273982064039,0.011754967018168,0.3489242325067531,0.3816184078551263,0.0088237253238037,1.0,0.5664728110288098,0.357066215315841,0.3143782060892544,0.9491195514329208,0.0058740282821991,0.5317690467307519,0.0122627107990158,0.0706502983327036,0.8558248047559153,0.0657863994994374,0.0177983648218863,0.244031252617998,0.1399420668643643,0.0315006468754609,0.2040017853692677,0.4879716171930639,0.0,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,1,2.947007568,290.00000017194117
13,0.576165747704297,0.9378633343345048,0.021120766444308,0.0293708014661818,0.5267211607148654,0.0336788742236962,0.135785732351687,0.0411922114423311,0.3516175233306447,0.4257853218489587,0.0192231771562905,0.8494574043235796,0.6881209982669069,0.3572485869236714,0.2295137180199487,0.8683011743174672,0.0075394442534882,0.463711075743105,0.0226863741671306,0.1081684278001357,0.8546015570304286,0.0496558485035871,0.052590971197944,0.2151166942567769,0.0387730376799495,0.0270057257270713,0.2040105860863885,0.4881256465089133,0.097927342642512,O=P(CCn1c(Cc2ccccc2)nc2ccccc21)(OCCCl)OCCCl,3,1.852337317,6200.000004207292
14,0.4423270771307475,0.9378638270466269,0.0177200657178487,0.015704693233855,0.4126566197898799,0.0459661554626285,0.1437061667834241,0.0314403350724544,0.3491093516711009,0.4122596028109886,0.0377457108392592,0.8922037128538151,0.7092661926354259,0.3620201142364708,0.1943952694658302,0.823499332635181,0.0056513233957859,0.4116952572456734,0.0402147949929059,0.0280895348853616,0.856551748003593,0.0109890109890109,0.0453593327627074,0.037655665811731,0.0145070877644708,0.020943894060989,0.1749161515745317,0.487928167486867,0.0,CCOP(=S)(OCC)SC1CCOC1=O,2,2.431865326,999.9999995967996
15,0.5740445721627789,0.9368128855468412,0.0122448979591836,0.0272774788586729,0.4491469758171779,0.0328512176329117,0.6409655574941604,0.0538004761016453,0.3548191156180762,0.546845998260439,9.134120781371808e-05,1.0,0.7014208741975119,0.3574699310491459,0.2306443205109649,0.4909012973877599,0.00873915549145,0.4925350402453998,0.0111097142651891,0.1305586238052608,0.8539520898909654,0.0109890109890109,0.0419557067132792,0.0892593226461427,0.0072535438822354,0.0060459814369954,0.2040017863180834,0.4882797919987671,0.0775937038916204,Clc1cccc([Si]23OCCN(CCO2)CCO3)c1,0,4.254669659,15.899999993959767
16,0.9965231374260524,0.9361524147486322,0.0113541439854312,0.2264175081678284,0.4386921848738424,0.032587057488373,0.2092551557399734,0.0101390340728975,0.3529959437989751,0.5011824586530842,0.009205005846731,1.0,0.8561951913205198,0.357359043125772,0.4973208742316408,0.9495306769441924,0.0119117249191058,0.5746674462346666,0.0103015391246565,0.0195670613903706,0.996616633012458,0.0534290731485759,0.0539079585017937,0.0565886558002029,0.1578272880352551,0.012526341759891,0.5909140137786214,0.4131886343696358,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Br)c2[nH]1,0,4.940012457,5.249999993984919
17,0.5736094411825119,0.7488991501238811,0.0231833567568637,0.3256239083872523,0.4918729948947657,0.0362157852837298,0.0124983902673978,0.017874965327617,0.3491419661912625,0.3935097948426913,0.0103079165089854,1.0,0.564306816219904,0.3559045593829562,0.2397873789586475,0.9434621222284456,0.0,0.3794041271308531,0.0210341049909304,0.024880933399369,0.8556617078736318,0.0353318902011331,0.0251652502997067,0.2706618298223077,0.0968625186908881,0.0166264489517376,0.034808585366086,0.4880048726259,0.0553826445619232,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,3,1.691682306,6250.999993130195
18,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)ON=C1[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2,0,3.98529711,24.999999977859133
19,0.4422697934545301,0.7107720322837505,0.0104119242265286,0.3160099104033738,0.3978239422556271,0.0235816948864559,0.0109403006683505,0.0127756549743119,0.3491453268829573,0.3897562799684683,0.038731355634728,1.0,0.4960293228111505,0.3572504149235844,0.1710030954837681,0.950065057250524,0.0,0.4107124328796795,0.0094466694204486,0.0561790697707233,0.856517880353525,0.0063445084526332,0.0123854846951463,0.0863747719086467,0.0036267719411177,0.0069812980203296,0.0348392783624303,0.4879543398933059,0.0,CCCC(=O)OCCc1ccccc1,2,1.624,4569.665598259255
20,0.9960904296802996,0.9352100133987988,0.0229774936162631,0.2803255618769414,0.4509340542336942,0.0451637077158107,0.0113606390997994,0.0114639721134142,0.3253617208824979,0.5906390044618913,0.009379643514098,1.0,0.7389322166964564,0.3569405599691244,0.3193772984628409,0.9485118763680316,0.0062479787554036,0.4803374374546953,0.0208473267362295,0.1028968682959475,0.9959149655506144,0.0693842793652305,0.0375019715916911,0.1585709691184917,0.0823457121221682,0.0226179247487238,0.0608525981184409,0.4132240864447555,0.1304442738780565,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,3,1.519719516,7499.999999095067
21,0.5740454032938958,0.7635778186837335,0.0085908272135236,0.304795494184463,0.5520484786123203,0.023439002723562,0.0124521081295111,0.0387297960058681,0.3524385976235845,0.3499704880983993,0.0394734512273189,1.0,0.492243940931336,0.356246905965863,0.1955786814582354,0.9451476267880976,0.0,0.375040380527465,0.0077944002442484,0.0286317194552897,0.853761226179959,0.0390496578112422,0.0200987969271701,0.4609443139902352,0.145213076251479,0.0250649820891923,0.0347649271170254,0.488180131904359,0.0412253042881153,CCN(CC)CCOc1ccc(C2=C(c3ccccc3)CCc3cc(OC)ccc32)cc1,2,2.893038182,547.0000002027235
22,0.5818454956663659,0.9361525757683906,0.038920010293157,0.2657277947931578,0.4732061892390306,0.0243615874488421,0.0111304976359677,0.0161239849026908,0.3468508420700091,0.4929815159711274,0.0775542465929575,1.0,0.6325924695280488,0.3570828000381446,0.1698975400541992,0.9493463425833798,0.0151484567601174,0.5251539542045384,0.0353118658070077,0.079509350596697,0.9953575780294178,0.0115350784838378,0.0429520577480804,0.0868935790356436,0.0673185671052542,0.0045344860777466,0.0349775755162665,0.485227540229879,0.1806851052256041,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],2,2.372023264,1253.9999987204233
23,0.5880136624264252,0.941016175760076,0.0366198855876006,0.0319091131685216,0.4991425729608368,0.0326887160952503,0.135921106568979,0.0206510865890209,0.3456970908940532,0.4233669716166251,0.0359213677193943,1.0,0.7342338489280265,0.3572287414588275,0.252532066036987,0.8463195267288751,0.015812355888072,0.5355877759725985,0.0362349814119717,0.024338748829441,0.8557253017629338,0.056575305684789,0.0499673911876672,0.2064653572942099,0.0920683606270011,0.0376552400402946,0.2040017902105986,0.4879326690116966,0.1556855559490961,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,2,2.086172308,2999.999999159181
24,0.5742297964805185,0.7477724763411093,0.0049367564678635,0.1188478144325017,0.4852359819540959,0.011719501361781,0.1356458067917132,0.032559387698256,0.3529448921017686,0.3539284290139871,0.0145387629168595,1.0,0.6114104805911271,0.3568510232888569,0.2426931601714422,0.8492495065239457,0.0,0.3821690397089121,0.0135665666924085,0.117776370994987,0.8536010325813093,0.0268451656611079,0.0262680103713715,0.2593593745954104,0.0940485987990575,0.0112819549522427,0.2040017890969835,0.4882402610989432,0.0566197537458033,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,1,3.035243952,305.9999997090737
25,0.5742559812787793,0.703354277382776,0.0115837605653318,0.3111073339393456,0.2666720494210046,0.0,0.0050382667933779,0.0324965859004493,0.3524214474120867,0.2072619168612278,0.0095658209163945,1.0,0.4699584163579938,0.3626656822696864,0.0722974045559172,0.9767187121971278,0.0,0.5308363395033756,0.0105098687164382,0.0,0.7117717300598684,0.0,0.0121844953368416,0.0,0.1029547416117872,0.0,0.0175212180139753,0.535530433187098,0.3276435712526138,CN(C)CCCN,2,1.94603679,1156.9999991001405
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27,0.4422711220796014,0.7280847242326733,0.0104119242265286,0.2890292005166313,0.3993929781233188,0.0235816948864559,0.0111934385937789,0.0060968568336358,0.3473058889956966,0.3923350448600213,0.0492224791221697,1.0,0.4960293228111505,0.3570422951319597,0.1710030954837681,0.9490438122307288,0.0,0.4152650033128394,0.0094466694204486,0.0302896683678868,0.8565178388066699,0.0094099417609976,0.0121326400183145,0.1157942418757433,0.0256924896526316,0.0060459814369954,0.0348392965495539,0.4879543205487018,0.0,CC(=O)OCc1ccc(C(C)C)cc1,2,2.122516418,1449.999999781516
28,0.4401090707649993,0.7515815097794498,0.011662938696332,0.3295059147382509,0.3403972358000342,0.0243535917590549,0.0109678628544694,0.0124118755421647,0.3526621338660966,0.3799808165026718,0.0103079165089854,1.0,0.5303441805156587,0.3572030541848793,0.1854275736169537,0.9497517726911648,0.0,0.3803558507936431,0.0105817065067078,0.0,0.8535890126547401,0.0161929921688284,0.0120779845553292,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347612805108821,0.4881968786804829,0.0,COc1cccc(C)c1O,3,1.44143118,5000.000003631057
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30,0.5761991980680043,0.7614167167019957,0.071644331835547,0.114072999515783,0.5753493393052092,0.1062954867995044,0.1358802277156484,0.090965038913992,0.3488763701938175,0.5447698739058146,0.0658743564012599,1.0,0.7382076873012104,0.3587564469265131,0.2169258441890231,0.8451079314036612,0.0473947085649539,0.444093997343739,0.0842334009805857,0.1100971103294324,0.8578856502757481,0.0983983867807227,0.1025537364785316,0.1063454230020012,0.2450599768884404,0.0955818070392029,0.1745175897024692,0.4876848452284322,0.1698495849999976,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,2,2.144268226,3999.9999979249874
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32,0.5771401648030354,0.5254173159943495,0.0188364773649517,0.4256307857024721,0.2363822512865371,0.0,0.0086316013965156,6.257541731269304e-05,0.3250245820490595,0.3562360137487211,9.134120781371808e-05,1.0,0.5845240895729156,0.3591805169346271,0.3319348261766807,0.9599618624288174,0.0,0.5096587105000452,0.017090210305131,0.053162224019951,0.7232703615189316,0.0,0.0112581581557316,0.1139684776612719,0.2355173357149334,0.0,0.0177939106039625,0.5348318923486418,0.3531898708601989,N#C/C=C/C#N,1,2.772,131.9794852971163
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38,0.4405354968686326,0.7580394837933944,0.011662938696332,0.2902128338504041,0.4120743724737643,0.0243535917590549,0.0661214898508714,0.011583181491932,0.3525595327352496,0.3471457371894736,0.0388129046009468,1.0,0.6622135822300219,0.357266956513335,0.2567384850446004,0.9497098671809366,0.006243389911178,0.5280703429453851,0.0105817065067078,0.0463115495032625,0.8533611344244371,0.0181055276248427,0.0298812244120939,0.1052499201533126,0.0654095241471157,0.0045344860777466,0.2040193822925494,0.4882167033506617,0.0,CCC(O)OCc1c(Cl)ccc(Cl)c1Cl,2,1.930960309,3160.0000028265704
39,0.5734065584351347,0.9410116102009792,0.0421267245986658,0.0322119442656456,0.3732488819438992,0.0320905086442613,0.1359165674284718,0.013174307200049,0.3457633112104722,0.4540220319011507,0.0073150520623366,1.0,0.7827537322089437,0.3574152234770613,0.2281249900785777,0.846193569956437,0.0100431069485116,0.5671466372474814,0.0412312997252204,0.024880933399369,0.8550248362889125,0.0149541498338411,0.0355369446559081,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885888187,0.4879633198372111,0.183106601811388,Nc1ccc(S(=O)(=O)O)c(N)c1,2,1.733058836,3479.999997830184
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103,0.9956566269249764,0.748244343227079,0.0304123201171836,0.2827046851433349,0.531365494852915,0.0461635487443613,0.066027573820161,0.0503632940989325,0.3491164592858674,0.3951163239656255,0.0289722050511413,1.0,0.6705363005273581,0.3572253987855185,0.2062602962316236,0.9497982707639115,0.0,0.3808811862863882,0.0275928952425423,0.1410657601331251,0.9951930749344542,0.0389081199790751,0.0509767529129526,0.2603160072840562,0.0895512734086586,0.0186920028050364,0.2040017898815299,0.4132594716142735,0.1298814808311431,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,2,2.148088271,2999.9999976666886
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107,0.5750277433251318,0.5175629935063136,0.0048932084958134,0.2863025596384249,0.1572283478293697,0.0,0.1358646261848082,0.0124044039884138,0.3411141144716708,0.2761783524829233,9.134120781371808e-05,1.0,0.7179401516282651,0.3665686194607867,0.2563433322372525,0.8452938826516406,0.0,0.5313625639154325,0.0159659488874122,0.0308318529378149,0.7163785890436538,0.0,0.0114154348039426,,0.1174785285572153,0.0,0.1745121527692284,0.5353483315576003,0.2783652010695759,CN=C=S,1,3.0127778339999995,71.00000000109537
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109,0.6089418065763372,0.7630753436023823,0.0302697994813832,0.2981320505403949,0.5022984870420862,0.0118621935246749,0.0660274737488094,0.0314994960818448,0.3491751860031528,0.3799225656270334,0.0095658209163945,1.0,0.6711336871170556,0.3566599954518212,0.2936584362956494,0.947211293390643,0.0,0.49222003817927,0.027463587220057,0.1250741922499003,0.8556575755431413,0.0600320999635806,0.0459766979507964,0.2770213000188098,0.095322907339077,0.0321246095655402,0.204001787756954,0.4880206028224939,0.267829807505987,O=C(c1ccc(Cl)cc1)n1cc(Cc2nn[nH]n2)c2ccccc21,2,2.449439828,1199.9999994605942
110,0.4422882699027144,0.7299425853454081,0.0184207921772006,0.3201084423765813,0.3863420181572656,0.0362157852837298,0.0109179796296756,0.0179377671254238,0.3491406437608166,0.4194911013119308,0.0197823962175663,1.0,0.5471564197897221,0.357254050742982,0.1940822604968649,0.9500133760265492,0.0,0.4145752023016925,0.0167130619062157,0.0,0.8565240007513802,0.0115556796277628,0.0182220716034064,0.1045765082670896,0.0190096627068851,0.0060459814369954,0.0348408766505889,0.4879419914547077,0.0,CCCOC(=O)c1ccc(O)cc1,3,1.25571859,10000.999988803665
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115,0.4398903341640996,0.937638541846974,0.00365407074566,0.0148171240500369,0.4105056042015187,0.0111922302880862,0.1437424628639082,0.0191273706652275,0.3503872197369321,0.3150549921357258,0.0073150520623366,0.9260464437651486,0.7516287027612294,0.3574705815620116,0.2727169925302713,0.823001911603355,0.0054260711863822,0.5162499542859822,0.0365402920206174,0.07449298885749,0.8531342644756571,0.0125062767852494,0.0380094906456575,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017928542027,0.4882573267251654,0.0,COP(C)(=S)SCSc1ccc(Cl)cc1,0,3.984050874,31.00000002131777
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120,0.9972751614085568,0.9744891762494016,0.0252103169104693,0.0303882961847697,0.500845255188122,0.1421693899221506,0.1359125323457315,0.0629068182872609,0.3416741507769473,0.578909607608589,0.0344369788524958,1.0,0.852369936108854,0.3596653478921961,0.2436293923554022,0.8464613141590157,0.0563047838375533,0.4157130898912116,0.0258831558341265,0.0860446844030801,0.9972752864776284,0.0,0.0883578830712268,0.0213118718430335,,0.0,0.1745499640724244,0.413058354911177,0.0519872099566268,C=CC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.174606872,2751.0000012951305
121,0.5740893717618463,0.765031573388501,0.033108335477741,0.2184482078652953,0.4979604482994231,0.0363584774466237,0.4201126534599941,0.0238464449461334,0.3472263337039948,0.4006019617270661,0.0095658209163945,1.0,0.7281198907892996,0.3572378322073268,0.3294317116545069,0.8652743303351617,0.0059250464290919,0.5170882737491346,0.0300389720012212,0.0847500132236549,0.8558337775202594,0.0234337045972246,0.0480286671789238,0.2026941051992138,0.1452361791575429,0.0109082781567651,0.99997381698377,0.4879123366017318,0.1038179653246199,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,2,2.373701926,2800.000001256589
122,0.5766560779865351,0.755509768958654,0.0407925730913121,0.2807948458867858,0.5281908229159524,0.047020697610018,0.0112973038455067,0.0687690042124744,0.3491229535027769,0.4596366870259842,0.0190403006249754,1.0,0.6408671835595988,0.3568686681308047,0.1901034635872568,0.9483044171369728,0.0,0.376301796961595,0.0370108295468831,0.1646291826758684,0.8565758046216627,0.0478061570484264,0.0597408671619293,0.1993494485220452,0.098909949662919,0.0272069164664797,0.0348441801757042,0.4879279165263022,0.2327567428924777,COc1cc2nc(N3CCN(C(=O)OCC4CC4)CC3)nc(N)c2cc1OC,2,2.527506616,1149.999999165548
123,0.5769668927199734,0.9587309331730248,0.0303964844909835,0.2354851265303292,0.5052999160595739,0.0369876821563288,0.0102122162288934,0.0283896348093085,0.3253589463118163,0.384893908824554,0.113124551084412,1.0,0.5327060709210447,0.3581768702768947,0.1713445161380688,0.9546478863878666,0.0,0.5136518436594648,0.0275785276844884,0.0236892679203112,0.8537641615977283,0.2543685252186732,0.0243394886747752,0.2364133645216674,0.0994396262511807,0.1958019572196284,0.0347637367287356,0.4882090902385699,0.0452298032807408,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,3,1.34168507,15000.00000753895
124,0.575177619465933,0.7410861837293502,0.0166867911082958,0.1126881733169348,0.403583879504689,0.0,0.1358733801896685,0.0299020392192443,0.3417802678591308,0.3304431820135827,0.0190403006249754,1.0,0.595326652042019,0.3596918830802404,0.1828554058751239,0.8450711678288624,0.0,0.5455169556194306,0.0252833102853756,0.1353210274906619,0.7167065788503857,0.0288820090740949,0.0266867056020374,0.0779110643279766,0.0274166778706938,0.0296779692896681,0.1745125496475797,0.5353678852235778,0.2681977875115979,C=CCN1CCc2nc(N)sc2CC1,1,2.71550153,403.00000030812595
125,0.5744512779834741,0.7519867126230174,0.0038480571666105,0.1188467369990919,0.5012709232491105,0.0,0.135645808927039,0.0567894305415244,0.3548423401494932,0.3293586601537804,0.0240132426254404,1.0,0.5394396130767601,0.3574209379195842,0.1952536927938887,0.8492503996368307,0.0,0.4939316737838958,0.0125787970762019,0.1859916993128832,0.7138486604689449,0.0454250679797629,0.0289321053543458,0.2129942788955011,0.0479013483916122,0.0304256503950077,0.1745017010826475,0.5355191993008248,0.1723069179352249,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,1,2.831880008,499.99999988860515
126,0.4427019766956332,0.9361186889896654,0.0324867871493893,0.237706246666729,0.4434526171545943,0.0715169815319668,0.066545488566719,0.0470135667554104,0.3472194052121548,0.4080435230212025,0.0429249294260248,1.0,0.7260691312605185,0.3619507937320851,0.2506518921862979,0.9726237194190114,0.0279166083966254,0.4137728329386775,0.029475045347605,0.0,0.8566315987949567,0.024384081499972,0.0539783850559793,0.078167467011202,0.0215683802248714,0.010321135910023,0.2040281869354743,0.4878636076995469,0.0,O=C(O)CCC(=O)OCC1COC(C(Cl)(Cl)Cl)O1,2,1.97575609,3400.000003014087
127,0.4405169886725455,0.937857432540971,0.00730814149132,0.0157210386119485,0.4103877273126303,0.0223844605761725,0.1437070847302999,0.0195771861397209,0.3513660258566036,0.3751356755625545,0.0073150520623366,0.9044518538339312,0.7127855003042922,0.3574733668130032,0.2448069574682795,0.8234934308027951,0.0056513233957859,0.526126026220354,0.0398556060415581,0.0836238253491196,0.8535440809218695,0.0063445084526332,0.0387045218473812,0.0456037057445697,0.1360111978789613,0.0069812980203296,0.174916707006846,0.4882537644088601,0.0,COP(=S)(OC)SCSc1ccccc1,0,4.243620853,15.999999996667134
128,0.4399793714389011,0.7037156571316141,0.011662938696332,0.2859431294851962,0.3131462271604935,0.0243535917590549,0.0065653845955256,0.0247526921573888,0.3524212595796746,0.2862815661575851,0.0397479994135888,1.0,0.4745543817229789,0.3613060495994976,0.0914804032066037,0.9698623832467388,0.0,0.4968771452025313,0.0105817065067078,0.0289035036829259,0.8532394044943911,0.0,0.0120522655337125,0.0298114743736508,0.0036267719411177,0.0,0.03475712370486,0.4882129080421096,0.0,CC(C)COCC(C)O,2,1.488784018,4290.000002467448
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130,0.5756404444841203,0.9389110799179196,0.017838832914349,0.2668256474057294,0.4803961993847717,0.0243535917590549,0.0115209588677158,0.0364962544154898,0.3526928894656268,0.3594314327812536,0.0085390544487978,1.0,0.5820270261171093,0.356910193317656,0.2334728732224563,0.9483984304983673,0.0056825382207575,0.3750912372762824,0.0161850541477344,0.1016479659436128,0.85358817678162,0.0915890714340486,0.0266610189323685,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.0347607511827336,0.4881986560129701,0.1284471306311291,COc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1,1,2.845604938,399.9999999930165
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132,0.995656349625792,0.9422949437862406,0.0160810784061442,0.0316037975299115,0.4452329853995507,0.0316888750666997,0.1358822337100701,0.0311346668647158,0.3467518187421301,0.4446294554131983,0.0058743952988237,1.0,0.8908735148358148,0.3574519491831854,0.2703692890240329,0.8477938189685262,0.0140237302819323,0.5518647193006797,0.0266877390851457,0.1139329665218768,0.995191032115771,0.0051802694592421,0.0559027882914399,0.0392661070671372,0.1622062136305423,0.0069812980203296,0.2040150019641287,0.4132596139097654,0.1448525161783849,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,1,2.823783212,499.99999965369017
133,0.4401957316415139,0.5099524290042363,0.0153170094419921,0.3216413221334305,0.312211514660581,0.0360730931208359,0.0074235659107994,0.031939880131129,0.3417794755090897,0.3284516774093066,9.134120781371808e-05,1.0,0.5372881108321136,0.3604081595524979,0.1227423945211071,0.9653837508141035,0.0,0.3764000248377421,0.0138970205276485,0.0,0.8534763779069557,0.0,0.0185466813528966,0.0129087470659252,,0.0,0.034768396441913,0.4881890146501901,0.0,C=COCCOCCO,2,1.428249825,4929.999995006559
134,0.6024113170311682,0.9413731307345632,0.0805360359468714,0.0320241081023988,0.5440885452689996,0.1005394947351465,0.1359580800846423,0.0553353756025087,0.3449565383230548,0.4657701341728906,0.0234540235641646,1.0,0.7955011218161581,0.357448845200338,0.2986005349261751,0.8461020226820289,0.0532593949658242,0.5280050790941817,0.0790898151972844,0.0,0.8561260033776126,0.0546060282198351,0.093261200265741,0.19846498119553,0.104507068883889,0.0237501420261397,0.174561082879528,0.4878236837962278,0.1701530619760147,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1,2,2.126572021,3500.000000897359
135,0.576115962602912,0.7532325809118636,0.0389595993586571,0.1188829371591935,0.4735810105724422,0.0354438884111308,0.1356455400673375,0.033609989652082,0.3418224362806553,0.4343977450933547,0.039656327758634,1.0,0.715006408821484,0.3591156132823717,0.2181325201699833,0.8493021012461232,0.0,0.4207200572743884,0.0444352651712433,0.1259199128469404,0.8565450679909775,0.0277486717965912,0.0512450411709738,0.1198788019731492,0.0624004672958034,0.0167450423423882,0.1745017007759554,0.4879128085918177,0.2360352106486824,C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3,1.608,7604.352881475926
136,0.5747665209641719,0.9349707934160894,0.008008867950672,0.2631870032131899,0.2693948746824149,0.0237255842306579,0.0036005960650781,0.0444244694088284,0.3524437865333862,0.37549016193993,9.134120781371808e-05,1.0,0.507071056965798,0.3639791196130292,0.0702935890603563,0.983010746863381,0.0,0.5180385328958814,0.0072663924857671,0.0,0.7110138484688711,0.0,0.0125072017329386,0.1113405471264513,0.0661023255532077,0.0,0.0347352994339087,0.4883122603420891,0.1856315946346415,C[N+](C)(C)CCO,2,1.353583466,4614.999998940734
137,0.5742607503554786,0.9388964280074262,0.0719016607612977,0.2503133021767827,0.552288640552616,0.0987570325603943,0.0660276192226763,0.0743833663559061,0.348908818262249,0.4334046376859258,0.0357528505756285,1.0,0.6845361784679802,0.356699876696156,0.2377898702652354,0.947201495780095,0.0749108221889605,0.5300839931136082,0.0652358973437976,0.1224713308363857,0.8560133494428891,0.0600812930556491,0.0656555447237003,0.1561316435108248,0.4796627286366337,0.0200161899427811,0.204001791219459,0.4879714848151829,0.0729968318891392,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,2,2.292205625,2371.999998265693
138,0.4421537042983776,0.9376389878135288,0.0140659949721886,0.0282421063050843,0.3819028140110481,0.0336788742236962,0.1394510644286374,0.0134201716986649,0.3503976971508989,0.4619206864452175,0.0409576424125007,0.8579381661607961,0.6153880543481898,0.3612976484289117,0.1319277819668228,0.841767368621953,0.0067472271147498,0.5417801345117041,0.0302221583664086,0.0,0.8545977528354395,0.0,0.0316018061584447,0.0230918687550078,0.0024178479607451,0.0,0.1745893778948495,0.488126163459405,0.0,CC(C)COP(=O)(S)OCC(C)C,3,1.558692833,6250.999994103592
139,0.5769653448581551,0.7034436020315301,0.0094182386824758,0.2155971522717499,0.204328640270571,0.0,0.2092861405106764,0.0038396888343642,0.3253303906959351,0.3446260163353449,0.0056047858859191,1.0,0.7475267506214781,0.3632800056111179,0.5046605881419162,0.97853540678764,0.0,0.5113183459286684,0.0085451051525655,0.0,0.7230422492258824,0.0,0.0165387673265194,0.0129087470659252,0.0855385818169762,0.0,0.5909067957362858,0.5348788713009609,0.2082107903580994,N#CC(Br)Br,1,2.837616832,289.00000018315137
140,0.5915195881303388,0.7059712010889582,0.0258674953977711,0.3150627506315089,0.3397515581940608,0.0,0.0037307728111158,0.0366534302656427,0.3416237812774887,0.2865594232085163,9.134120781371808e-05,1.0,0.7156880484790688,0.3638090418132843,0.1693908246686246,0.9827203464147756,0.0,0.5619758512737589,0.0234694060810689,0.0,0.8588050523228932,0.0103605389184842,0.0383414303209752,0.2007395190093971,0.1267488415850567,0.0108827665865919,0.0349106694725671,0.4858448127586885,0.5052819937522451,O=NN1CCN(N=O)CC1,1,2.954646457,159.99999987609363
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142,0.6024182109319132,0.7305296733528922,0.0413903679803638,0.3147917331748616,0.4641763922572202,0.0349714871712776,0.0089267610313468,0.0546311027801772,0.3472835432384185,0.5101692976571508,0.0097486974477096,1.0,0.7043031892349702,0.359140158050651,0.1985169287811956,0.9593423723986017,0.0048868076169572,0.4367833363964706,0.0375532048634183,0.1145268778211588,0.9952016238615904,0.0329289412558333,0.0583036508625218,0.0763943100938021,0.011975337097903,0.0198211324805836,0.0349620219462927,0.4852844688577148,0.322953968555665,CN1CCN(C(=O)N=NCc2ccc([N+](=O)[O-])o2)CC1,2,2.574065238,749.9999997903479
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172,0.996523855002842,0.9361536874576823,0.0455115896989251,0.2758462807163273,0.4760430449188274,0.0569486449372152,0.0660690668444207,0.0200928370484704,0.3468509477753976,0.5247804083395954,0.009205005846731,1.0,0.9096011061042388,0.3573129074043752,0.403921406100051,0.950358415977558,0.0538981577481383,0.5255946302670538,0.0412923618469495,0.0,0.996723228248023,0.0486125519997397,0.0785981673154162,0.1465372045870369,0.1578272880352551,0.012526341759891,0.2040105805562321,0.4131881337046744,0.2430484342318112,O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc2c1Cl,1,3.469658409,117.00000002400155
173,0.5741885590802942,0.9380052255167908,0.0586947485104614,0.1140209247975009,0.5276997576847089,0.0835218672195356,0.1358804945485542,0.0652158685935097,0.346839320775981,0.4647843219858959,0.0259431500092148,1.0,0.7554662031621687,0.358755555661969,0.2492273681332731,0.8450310570249365,0.034716438681156,0.4339218280548401,0.0724843303819974,0.1019882870064706,0.8567922309217857,0.1281567365270677,0.0752237628450717,0.1345887053652235,0.1089486740464655,0.1073276608815275,0.1745175811335828,0.4878631355877769,0.1337686696995901,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,3,1.630895481,10000.000009716654
174,0.5761607441415066,0.7672813620037293,0.0190779706645024,0.2978937473646688,0.477327496738674,0.0128832962891735,0.0660274373496579,0.0300843639154923,0.3525933722828401,0.3807920947847989,9.134120781371808e-05,1.0,0.6398261829259284,0.356039855189273,0.2586702345991178,0.9442578234559964,0.0,0.5063945560437948,0.0173093155654531,0.0999737283951324,0.7270500028748822,0.0216648962018657,0.0321972959580188,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017865370897,0.4877027671811907,0.1823435802199553,CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,1,2.883489062,391.9999998828285
175,0.4436973971276976,0.9409703470114282,0.0423484233654664,0.0315957977240065,0.5198275594110443,0.0792538984171732,0.1359165238124161,0.0439075501308378,0.3456000307645333,0.4729976139678315,0.1339746991102497,1.0,0.5515706289457686,0.3607710254431788,0.1326592057570708,0.8462431825851423,0.03347742769764,0.4103579760562122,0.0414324455379752,0.0,0.856938494107578,0.0,0.0488944040629493,0.1635479578811723,0.0404746742252927,0.0,0.1745516957997731,0.4878399310986034,0.0,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,2,2.097253404,3378.000003164695
176,0.4414210905336184,0.7418114715692546,0.0104119242265286,0.334558102373805,0.4471156529285383,0.0235816948864559,0.0116197551894701,0.0130959591914805,0.3491431856335952,0.358668587742906,0.0205244918101572,1.0,0.4925330247672419,0.3568380670223138,0.2177811497644537,0.9479870080445488,0.0,0.3752422593333238,0.0094466694204486,0.048677497658882,0.8556609854847387,0.0252205248358828,0.0122146106258831,0.1986779888852679,0.0806890550555168,0.0112819549522427,0.0348069452687286,0.4880095078620691,0.0,COc1ccc(C(=O)c2cccc(C)c2)cc1C,2,1.7786973940000002,4000.0000005832453
177,0.5769658949595289,0.7285736822042294,0.0198301629090045,0.3424639881733698,0.3154004750684419,0.0235816948864559,0.0090233007042241,0.0127756549743119,0.3253069957239216,0.4383339072183619,0.0103079165089854,1.0,0.653662099173727,0.3588713353641096,0.2081525691523136,0.958131317610254,0.0059250464290919,0.4150085151350341,0.0179917745730141,0.0,0.8565236324978865,0.0,0.017686301270975,0.0277427029091172,0.0145070877644708,0.0,0.0348392631674065,0.4879543335666921,0.1176854275479476,C=C(C#N)C(=O)OCC,3,1.342544177,5685.999998002269
178,0.5742584996897782,0.7260451104618361,0.010574239395079,0.2807426289149582,0.3451841723974597,0.0126340903972739,0.0050970815914507,0.0609975648243149,0.3527273273068785,0.2748754539604943,0.0090066018551187,1.0,0.5696616984298363,0.3625872224544346,0.1227524505913168,0.9763874379944724,0.0,0.5360040461772644,0.0095939368905012,0.169590183249213,0.7122838758071478,0.0347879755715306,0.0204992250665659,0.042623743686067,0.0847804887339965,0.0286542500045655,0.034735309793933,0.4883121885449258,0.2770335349819329,OCC1CN2CCN1CC2,2,1.713415114,2751.000001150775
179,0.5770273499305352,0.7194988029674474,0.015309091628892,0.2988205026051514,0.3207102610655415,0.0,0.0661042921770939,0.01517726340069,0.3545202965712821,0.3797808158649599,9.134120781371808e-05,1.0,0.6176325084941635,0.3660266296113255,0.5194889806069265,0.9946838436687496,0.0,0.5626646442707643,0.0138898367486216,0.0,0.7226400786229,0.0179449798006093,0.0369898002945446,0.0978300089035767,0.0217606316467063,0.0024334605870882,0.2040193572281891,0.5350445454182571,0.4093623082597296,Clc1nc(Cl)nc(Cl)n1,1,2.742045066,334.000000089821
180,0.5736084867385818,0.7119106624019023,0.0115204180605316,0.3610098371540781,0.3388082184791351,0.0118621935246749,0.0106779637466145,0.006034055035829,0.3473657992491203,0.3369275176191341,0.0103079165089854,1.0,0.5779876282767465,0.3574515293269883,0.2048834598401712,0.9510931254966236,0.0,0.5504168449968656,0.0104523984842226,0.0551706017672559,0.8556413492102688,0.0063445084526332,0.0121750705329429,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348051332809004,0.4880208535220669,0.1230125565642215,CC(=O)Nc1ccccc1,2,2.227777475,799.9999996511988
181,0.5758257883470119,0.7518264173358942,0.0176963122785486,0.3096269791798878,0.4462204264129741,0.0118621935246749,0.0112108492261224,0.0307521075603069,0.3491181566764409,0.4166883713505333,0.0394734512273189,1.0,0.5685291446011804,0.3569953392960681,0.1769801174696403,0.9488619767870644,0.0,0.4790620950316578,0.0160557461252491,0.1124340406778354,0.8556564311346723,0.0277486717965912,0.0262616631535691,0.1098577222805025,0.0596824975372054,0.0301384163955,0.0348052308696192,0.4880204147207514,0.2131084299348896,Cc1cccc(C)c1NC(=O)/N=C1\CCCN1C,2,2.471,829.3609400706862
182,0.4395922341765212,0.9375334959320262,0.016017735901344,0.2283222339196076,0.4744737658210979,0.0252681807945478,0.2092895444310555,0.0103867997195363,0.3540004536300589,0.3684619296278985,0.0285147803335563,1.0,0.6476066023612945,0.3568666333949942,0.3274244709176052,0.9476366973396708,0.0,0.6030802538454842,0.0145327849715342,0.0236892679203112,0.7124190403793061,0.0341880341880341,0.0349736822358636,0.1538557030548226,0.1256954949941451,0.0090689721554932,0.5909227437797809,0.4882607461001244,0.0,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,3,1.860437833,7499.999998429752
183,0.5745555255210373,0.7364523893295309,0.0209069854906074,0.3142787722330918,0.4557688753308969,0.0118621935246749,0.0106995318628149,0.0632692999931048,0.3491095385473509,0.3556861939715582,9.134120781371808e-05,1.0,0.5726356078070469,0.3574222720294472,0.1574259087538888,0.9510016970553886,0.0,0.5092903548349684,0.0189687685206802,0.1951205975577119,0.8556516089275455,0.0240619564130122,0.0330535587562903,0.1107347596979396,0.0140064392381388,0.0169287480235874,0.0348051529741923,0.4880206537482083,0.2693284210922596,CN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1,2,1.979402066,2750.999998719645
184,0.5753673975880786,0.9377808222967547,0.0452107128011243,0.262756558107559,0.6058227791126085,0.0597974801701858,0.0120022141640649,0.0695516590306165,0.3488699202093291,0.4655211477880744,0.1234323312619441,1.0,0.5971855249532602,0.3564244742635616,0.2029211313067175,0.9461583931454236,0.0114845687697843,0.4193039859540149,0.0410193782439251,0.1559359450849693,0.8570035738662438,0.1040272946715055,0.0666672704919069,0.4590622994709897,0.267252834319774,0.0643924353401446,0.0348679501194383,0.4878631181141502,0.1288821561034039,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,2,2.830388848,867.0000002094125
185,0.5737744290054947,0.9414562644102464,0.0660899859458817,0.0320144099853518,0.6077310500481019,0.0879054043378725,0.1359584369126472,0.0379784305836407,0.3449566987188339,0.4579113865437845,0.07583821472389,1.0,0.6545239098267872,0.3565856194755694,0.2489596289280788,0.8461006879481588,0.0315669451262282,0.5314908917911435,0.0659830103626012,0.0984393644576202,0.856118799957676,0.0694363088988007,0.0736922039775298,0.3857061261072344,0.5265068672033025,0.0218352923459229,0.1745610948195387,0.4878236837961851,0.0593140432344789,Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O,2,2.277545587,3349.9999982715476
186,0.5776079386219564,0.7467724812783378,0.0359112413151487,0.2962684610378164,0.4268263959322008,0.0,0.066067833476005,0.01517726340069,0.3544869589701812,0.3756808227063283,9.134120781371808e-05,1.0,0.7158552169636843,0.3572561165490419,0.3087022520765966,0.949840953317052,0.0,0.554970611610559,0.032582029776764,0.0463115495032625,0.7227004355716804,0.0308336656798019,0.0435050143316947,0.0922689895642572,0.0864221695984312,0.0076694341023355,0.2040105750533697,0.535011169039661,0.3734948177652387,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,2,1.946304414,2898.000000525214
187,0.6057358269039963,0.7120958457108294,0.01454898157129,0.2289974732046693,0.3561902767146697,0.0,0.2091794965462741,0.0071869615932461,0.3525450939522671,0.3183214948554443,9.134120781371808e-05,1.0,0.6625478171066529,0.3574509575260093,0.2469039940513241,0.950701711871509,0.0,0.5546680503559882,0.0132001939620337,0.0195670613903706,0.7396779031711425,0.0125062767852494,0.0250906994634755,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965420448391,0.5239155750155969,0.3294165978110433,C/N=N/Nc1ccc(Br)cc1,1,2.6615098930000003,466.70000011024894
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201,0.574187065664691,0.7611157692771081,0.0446287535382727,0.1172489622736517,0.4997654053309267,0.0482206709712987,0.1356451985980127,0.0455106214618501,0.3472255125329758,0.4413520357637338,0.0360680536554318,1.0,0.6977970301277727,0.3572443434251036,0.2339638695676583,0.8493890421965468,0.03497992647577,0.5283072016817951,0.0495788509545446,0.0251673370741379,0.8560078905958145,0.0932516254912574,0.0500809732610823,0.1421516801942001,0.1715436885241941,0.0840249613992311,0.1745016996436206,0.4879009125362681,0.157447377659165,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,3,1.540781386,10001.000006753227
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203,0.4421552514757803,0.939008972601947,0.0140659949721886,0.0296152162832473,0.4008085577074632,0.0336788742236962,0.1357858849054438,0.0134201716986649,0.3516468187338092,0.446296353143269,0.0205244918101572,0.8595002470530104,0.595326652042019,0.3574732173682127,0.1785022894537331,0.8681885622873743,0.0075394442534882,0.5336016668698405,0.0162856270541118,0.0,0.8545996601108142,0.0044862449501523,0.0263189157659075,0.046290622749712,,0.0069812980203296,0.1650809673907585,0.4881261441435436,0.0,CCOP(=O)(OCC)c1ccccc1,1,2.67760898,450.00000024282485
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205,0.5747727245670753,0.7627448970065233,0.0289079356281794,0.2519056772842494,0.553900337059093,0.058740198971799,0.0117401014143795,0.0699015029698188,0.3490163542547796,0.403953691636586,0.0656604808865529,1.0,0.5682886676249158,0.3566232527804318,0.1742484071607415,0.9470056393926516,0.0,0.3752695653416462,0.0262279772274204,0.2164166619989834,0.8565736760682278,0.0848900496824345,0.0459818356732905,0.3658067805443425,0.2801321114800383,0.0480906988419021,0.0348481745553544,0.4879173924247325,0.08635362330679,CCOC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C(=O)OC)C1OC,1,3.374126627,186.99999981975645
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210,0.5766555819941905,0.7555569228323915,0.0423405055523664,0.2746166924639778,0.5451461584073254,0.0462296961704186,0.0113133516859079,0.0624105102889669,0.3491042240162704,0.4167673981420774,0.0190403006249754,1.0,0.6292959411491849,0.3568686643864897,0.1982245683154931,0.9483043967801552,0.0,0.3763017847435185,0.0384152583466532,0.1668293161583937,0.8558474412285949,0.048756754205913,0.0594443024551302,0.242172902360703,0.1179061694901341,0.0255799234475997,0.0348246771561839,0.487962929488327,0.2082423548870125,COc1cc2nc(N3CCC(CN(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.628888337,999.9999998182602
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212,0.595629736725533,0.7391798342109024,0.0113541439854312,0.297037483782654,0.2764992474443263,0.0,0.0660270728178169,0.0103709377474063,0.3543473061418574,0.3408558481375094,0.0103079165089854,1.0,0.6952559932403728,0.3597116790634923,0.2405171872106252,0.9619856981509914,0.0,0.5700192283046912,0.0103015391246565,0.0,0.7152170741810051,0.0103605389184842,0.0187555424009999,0.0182557251738753,0.0145070877644708,0.0149901651543915,0.2040017811004658,0.5276571307621701,0.3493769466993858,Cc1[nH]ncc1Cl,1,2.492484736,375.0000003136741
213,0.5732583889341074,0.7465568938451087,0.0311249232961855,0.2968077713565185,0.4821157841598399,0.0471633897729119,0.0660679128766104,0.0122564220680477,0.3472385826320822,0.4687652710415048,0.0103079165089854,1.0,0.7062456127064249,0.3572153038594112,0.2962095175903811,0.949704720996454,0.011973108738249,0.4482381570978177,0.0282394353549684,0.0439456013476431,0.856947308035187,0.0298578373769484,0.0422866015394444,0.1925672762836447,0.1156376860525054,0.0104719470304945,0.2040105799492171,0.4878630737207688,0.0483650909579188,Cc1cc(OC(=O)c2cc(Cl)ccc2OC(N)=O)ccc1Cl,2,2.133745788,2499.9999979014674
214,0.4399472569904563,0.727958413689237,0.016017735901344,0.0592215758030531,0.3203385613453064,0.0242136386471583,0.1356415146131636,0.0099559285874069,0.3530655754008465,0.3204680738606512,9.134120781371808e-05,1.0,0.653662099173727,0.3574732187440185,0.2342970672275576,0.8702032753388066,0.0083133586330172,0.6227297350689364,0.0194141628203516,0.0232060734928646,0.7113594683455104,0.0051802694592421,0.0179929158778232,0.0392661070671372,0.0105601190229257,0.0069812980203296,0.1650577801419356,0.4883427951328781,0.0,OP(O)c1ccccc1,2,2.023853456,1344.9999988993284
215,0.4422710209884355,0.7069603768947752,0.0104119242265286,0.2995910899535662,0.3928925176885941,0.0235816948864559,0.007002125818951,0.0127756549743119,0.3473352793008292,0.3914400770409867,0.0963203294788042,1.0,0.4549299252087643,0.3610596596605116,0.1050752565993122,0.9686932600533644,0.0,0.4099080289800753,0.0094466694204486,0.0302896683678868,0.8565172911259995,0.0,0.0120628724285023,0.0216902242222355,0.0048356959214902,0.0,0.0348392950077715,0.4879543191924542,0.0,CCCCCCCCCCOC(C)=O,3,1.426667384,7500.000002144821
216,0.5735292024434415,0.9378605669038742,0.0219323422870603,0.0240878799484968,0.3359449567809988,0.0343488374602849,0.1391547281424954,0.0195451064924875,0.3472917198100292,0.4338434796960111,0.0103079165089854,0.8664325545281286,0.7884137579852835,0.3635228306048722,0.1779635189300739,0.8417361634690662,0.0066715834648809,0.544223668273007,0.0325101919864944,0.061393305533338,0.8556763867463253,0.0,0.0371932081278258,0.2377515285845141,0.0903420413050468,0.0,0.1745780031327192,0.4879896475242404,0.1199800378446931,COP(=O)(NC(C)=O)SC,2,2.340126516,837.0000008193394
217,0.3455333381378374,0.7636937313540024,0.0,0.28817055284596,0.4477159820723483,0.0,0.0662541096222348,6.257541731269304e-05,0.3542846424694969,0.3600809659887922,9.134120781371808e-05,1.0,0.5593394369276623,0.3566951755157055,0.4635419297346828,0.9469997880383152,0.0,0.6062107598016988,0.0,0.048677497658882,0.6080959961180675,0.0349435923730366,0.0350894182220476,0.1553884303510767,0.1630681332388064,0.0090689721554932,0.2040457700763375,0.7848257589819607,0.0,Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,2,2.046820211,3239.999998060674
218,0.4399786672859302,0.5084062396768333,0.011662938696332,0.3109097312243788,0.2904098105702824,0.0243535917590549,0.0059158282193116,0.0252610819904528,0.3524253841525919,0.2849825900169299,0.0292568759261472,1.0,0.4834678753255075,0.3619094687176221,0.0910319000786499,0.9728201037304196,0.0,0.4963519317234133,0.0105817065067078,0.0289035036829259,0.8532390605080205,0.0,0.0121241292649403,0.1238962341266122,0.0122104447609598,0.0,0.0347571070740502,0.4882129251121992,0.0,CCCCOCCO,2,1.950313408,1324.9999990787976
219,0.573246296666803,0.9349875735325724,0.0103010748431283,0.2723168938410603,0.2419520091259402,0.0,0.0116530545523083,0.0056617920940539,0.3253728647668773,0.2906570851332198,0.0286976568648714,1.0,0.4796836786201938,0.3564384083090077,0.1264237241050878,0.946116222846069,0.005497857406268,0.5431991186897795,0.0093460965140712,0.0,0.5905506952175976,0.0,0.0054852946330268,0.1350178423009342,0.0562755487149115,0.0,0.0174250802376978,0.5357766630613211,0.1720841434513476,C#CC(C)(C)N,2,1.752461342,1470.0000012696073
220,0.4422992819417064,0.7078321414637305,0.0140659949721886,0.3006150851488433,0.4900444262794623,0.0353011962482369,0.0089557225971451,0.0266416410887282,0.3491184156611685,0.3904297654962279,0.1429506324291177,1.0,0.4513580722327956,0.3591371986854966,0.1113519178109376,0.9592939946052332,0.0,0.4132108489617149,0.0127619834413893,0.0591931720508128,0.8565337171397843,0.0,0.0185344153777006,0.0382729157614603,,0.0,0.034841520045002,0.487938309965928,0.0,CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC,3,1.483,11198.976519155429
221,0.5753496782006804,0.7444576567026046,0.0115877194718818,0.2980374342628475,0.3911350174488918,0.0109284999221816,0.0660272401320957,0.0193495770969719,0.3529541365598788,0.4034297789533967,9.134120781371808e-05,1.0,0.6916663913301637,0.3573878598973812,0.2477842126720014,0.9506047890804042,0.0,0.4103371182293817,0.0105134606059517,0.0836365065494514,0.8557442342380689,0.0430288978270524,0.0262160118105068,0.0832281087273516,0.0406773778846502,0.013193130552095,0.2040017834578923,0.4880124568196269,0.1958242511968132,CN(C)c1nc2cc(Cl)ccc2o1,2,2.390575253,799.9999995770771
222,0.5740454469419192,0.7401693645728583,0.0116946099487321,0.2838886462907736,0.4721368366054164,0.0235816948864559,0.0660858073418949,0.0370684996153871,0.349133813849829,0.4201010517633635,0.057121095990614,1.0,0.6145729502709428,0.3572625170002438,0.1985911627529017,0.9498329313987722,0.0,0.4146845226554433,0.0106104416228156,0.0550633054280542,0.8565247429968919,0.0279231096251504,0.0315179884797545,0.1539641937984333,0.0415047506247667,0.0192855647654249,0.2040106068908418,0.4879541667596547,0.0654549336249829,CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1,2,2.416758876,1264.999999892623
223,0.1242274541435797,0.5133468683515549,0.0,0.2982322766795501,0.4170727051215954,0.0,0.0073438855741362,6.257541731269304e-05,0.3524254231372969,0.1929857923230119,0.1531672077302894,1.0,0.3524218321353572,0.3609151463544459,0.085292483530439,0.9679899521103672,0.0,0.7260578897265448,0.0,0.0,0.3133828039979359,0.0,0.0,0.0780688296438791,0.0256924896526316,0.0,0.0018163414206129,0.7916866985876942,0.0,CCCCCCCCCCCCCCCC,3,1.55901899,6251.000006083313
224,0.5736612254412983,0.5248141686614471,0.0150636394227914,0.3001214623715129,0.4823504194033466,0.0,0.0089580272473023,0.0199105644459207,0.3524254231372974,0.2265917504950033,0.1524251121376986,1.0,0.4186141600865434,0.359137199580986,0.0947983019263553,0.9592940044510552,0.0,0.6482457038948866,0.0136671395987859,0.0,0.5697739699906459,0.0,0.012256524458015,0.1725275626511547,0.01864013231114,0.0,0.0174619584309914,0.5356687391707194,0.1003070931892593,CCCCCCCC/C=C\CCCCCCCCNCCCN,2,2.812374497,500.0000003723613
225,0.6024038025036462,0.9413851856695644,0.0631366416595736,0.0320217076551136,0.4890428747782526,0.0641810172885227,0.1359579524159236,0.0262860389827854,0.3449565794099244,0.4583014298508364,0.0145387629168595,1.0,0.7981135045715284,0.3574201018023932,0.2795032343836811,0.8461019477565445,0.0249454002656345,0.5326552587869424,0.0633034607855461,0.0,0.8553398484573587,0.0220454353243059,0.0673539836669235,0.1503305423350522,0.0377642063739026,0.0112819549522427,0.1745610744548892,0.4878236837961591,0.1596946411317862,Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O,3,1.55307345,10000.999991251443
226,0.5758730926975895,0.9378647862931176,0.0175142025772481,0.0157353938811008,0.4446244550624666,0.0223844605761725,0.1437062332808674,0.0234966303542498,0.3516079303029594,0.3860002697276091,0.05804089179024,0.891483729794593,0.716019934388186,0.3593227414986791,0.1906284175277744,0.823500190006235,0.0056513233957859,0.5281620609321547,0.0400280167382051,0.0996113848614609,0.8535576941961219,0.0161929921688284,0.0465818856038725,0.0390374083019973,0.0217606316467063,0.0031415841091483,0.1749161547885542,0.488272845292803,0.1399576885885862,CCCOP(=S)(OCC)Sc1nc(C)cc(C)n1,1,3.588651748,78.99999994278436
227,0.5742629473327063,0.7356812320299514,0.0147983926839406,0.2310608748821353,0.3014242434805936,0.0237243870493498,0.2091467035919715,0.0159742587013062,0.3489039719427138,0.3682416726133386,0.0190403006249754,1.0,0.8124738716851353,0.3619772360606221,0.2891485435352011,0.9728490351070428,0.0,0.540889280298757,0.0134264830013828,0.0561790697707233,0.8558410741928806,0.0253780338105329,0.0241685100652817,0.0365114503477506,0.0072535438822354,0.0338306698338078,0.5908965885975836,0.4879716182698977,0.1612340978803841,O=C1CCC(=O)N1Br,2,1.810892813,2750.9999970068707
228,0.5737018406301428,0.93520993175204,0.0224826302975118,0.2731983816131092,0.4386146305594535,0.047020697610018,0.0109823176993574,0.0191966309181015,0.3490083908543168,0.464872619613719,0.0392804520072678,1.0,0.6134713184490088,0.3571952070545876,0.1933146169834907,0.9496899546518242,0.0117922654643389,0.4188090400279814,0.0203983405470447,0.0914111896735886,0.8566868184491211,0.055133404979581,0.0320333277083017,0.0612533319278681,0.0701041921780055,0.0181379443109865,0.0348454672129815,0.48792164886633,0.0680610999631992,CNC(=O)Oc1ccc(C)c2c1OC(C)(C)O2,0,4.420972864,9.000000004966974
229,0.3458934274657375,0.935192583590578,0.0,0.24320434233786,0.2707471917108931,0.0,0.0663271736173664,0.0163311133031467,0.3524658694710765,0.3078272400747802,0.0064855813891199,1.0,0.6128242769194289,0.362729118154319,0.3423630302549266,0.975412764694174,0.0043012248624508,0.7228857333091948,0.0,0.0,0.5708288587513085,0.0,0.0223000066148391,0.2420011945711991,0.0325968779617122,0.0,0.2040305171084934,0.7941576575457943,0.0,ClCC(Cl)(Cl)CCl,3,1.4604372330000002,6299.999994154291
230,0.5744853264632555,0.7441940306040757,0.1315940537223618,0.2712329068427521,0.6992019047677767,0.2126633304667853,0.0084627924685559,0.1457652305308545,0.3488809590161048,0.4578339342637386,0.3221725802298103,1.0,0.5945217668927784,0.3609193784031481,0.1496299238601703,0.9679416952324564,0.1959313416360681,0.424783719821871,0.1193944074280274,0.0,0.8590713169330386,0.0,0.1500851716337142,,0.0,0.0,0.0349871419303634,0.4878634962571215,0.096359534034794,CC(C)C1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC1=O,0,5.443786173,4.000000001037286
231,0.4423386052048308,0.9580170821091188,0.0295334428630812,0.2377400165651247,0.5170590519305538,0.0489925678438977,0.010922663619868,0.0279292954108352,0.3472381421901176,0.3946638380104719,0.1045851661884732,1.0,0.5003085180322869,0.3574907294389883,0.1679868016736023,0.9512091793012084,0.0114845687697843,0.5263707353538545,0.02679549577055,0.0561790697707233,0.855823670926045,0.0981170403273069,0.0230644988544599,0.2566482605484508,0.0601244384156516,0.0783879313391517,0.0348452601518517,0.4879099271170223,0.0,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O,2,2.741549151,650.0000004159293
232,0.4430086446277503,0.9378635786128346,0.0348898434252459,0.0243849843994681,0.4856007801026858,0.0808422639966082,0.1391439963588482,0.0451701942955818,0.3488777844889756,0.4612948305650371,0.0756436296735827,0.8394507688254473,0.6301667978128802,0.3619042981672934,0.1531695213905865,0.8419496680703794,0.0238083328256828,0.409938984986071,0.0442664463641098,0.0622072743309023,0.8569539516251843,0.0,0.0570101750101048,0.0762910676215782,0.0239506741958061,0.0,0.1745771132712006,0.4878635251520484,0.0,CCCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCCCC,2,2.856868439,514.9999999390321
233,0.6089624109684453,0.764134073407973,0.0465211108691779,0.306502994017285,0.5521464001638059,0.0,0.0119581000379733,0.0407063917541088,0.3490852973794525,0.434383038823538,0.0482058353433089,1.0,0.6106076076265726,0.3565302561900382,0.2389380109532504,0.946555309363648,0.0,0.4986995516379462,0.0422082936728865,0.0767670325442437,0.8556897174958589,0.0586886574306397,0.0605505289585266,0.359550208194357,0.135836931736086,0.0231976174669111,0.0348054643164584,0.488019566898524,0.3210963495638141,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.152781488,300.00000004902904
234,0.3443874746357012,0.935192583590578,0.0,0.0215102027798683,0.2707471917108931,0.0,0.6409931166076119,0.0068288521817755,0.3524658694710765,0.3364116560704155,0.038361667847145,1.0,0.6021191208795375,0.3637665853790292,0.2116875522333706,0.4904563659219202,0.0066437909032682,0.7080613890505209,0.0,0.0,0.2878571467613613,0.0,0.0181319582159129,0.2047926172258418,0.0996562603013786,0.0,0.2040345798511845,0.7962553316607532,0.0,CC[Si](Cl)(Cl)CC,2,2.082277062,1299.9999988579327
235,0.9965233159095142,0.936151943222678,0.0284328668421781,0.2758479931260681,0.4384299893251066,0.0447678512127941,0.0660272585602227,0.015115935560684,0.3472809070158073,0.5015880993072501,0.009205005846731,1.0,0.8996585501235268,0.3573390834780322,0.3515475930629414,0.9505891227459664,0.0224437502141896,0.5244900056570796,0.025796950485803,0.0530777646239325,0.9966659275704732,0.0479772054806909,0.0545302193795078,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017855759049,0.4131884088526016,0.2255207958616018,O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1,0,4.430095006,9.865000009774878
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290,0.5742048454640567,0.7042511810401878,0.0218848354084601,0.3099328352929594,0.3331048155923832,0.0,0.0051605612986446,0.0386041924102546,0.3524254269887916,0.2150618471158816,0.0190403006249754,1.0,0.4805789654982734,0.3626286866330059,0.0785299394314273,0.9766117422226038,0.0,0.535730056104611,0.0198559652305094,0.0,0.7118161181287401,0.0,0.0182190515988458,0.2324771385656072,0.095010249738258,0.0,0.0175140707408462,0.5355455777926411,0.3429398162140198,CN(CCCN)CCCN,2,2.02,1387.1267311961356
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294,0.3450212262480432,0.7514014919336917,0.0,0.2896434674467781,0.3211559023684959,0.0,0.0661327500830996,6.257541731269304e-05,0.3542930050792212,0.3409882747141098,9.134120781371808e-05,1.0,0.5845240895729156,0.3574676868860932,0.4130672573220097,0.9506775398699098,0.0,0.6301709582154142,0.0,0.0,0.6005141356346981,0.0179449798006093,0.0173885955161204,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040193937009869,0.7860323344889217,0.0,Clc1cccc(Cl)c1Cl,2,2.147156054,1293.0000005453294
295,0.5742286551303273,0.7033420263260504,0.0012826857222035,0.3387009652532671,0.204328640270571,0.0,0.0039121168605302,0.0258805895575799,0.3521601520351289,0.1810069100562439,0.0103079165089854,1.0,0.4370840302300963,0.363699568139772,0.0652144391419954,0.9817813999002696,0.0,0.5301227225801632,0.001163772202367,0.0,0.7117714486121486,0.0,0.0063987647272389,0.0755652317859933,0.0239506741958061,0.0,0.0175200390655647,0.5355401341130446,0.2408897288259598,CCN(C)C,2,2.088174687,596.9999999728461
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301,0.4399650212786765,0.7033547211507698,0.011662938696332,0.2954113756410377,0.2911396765264202,0.0243535917590549,0.0055518545359781,0.0247526921573888,0.3524243310680355,0.2572284029531395,0.0390059038209979,1.0,0.4834678753255075,0.3622401668340389,0.0910319000786499,0.974325948465825,0.0,0.4930646648429567,0.0105817065067078,0.0578070073658518,0.853357735768115,0.0,0.0120389218824593,0.0134256379738498,0.0618320090867664,0.0,0.0347567149356512,0.4882142904414781,0.0,CC(C)OCCCO,2,1.470469295,3999.9999967111926
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304,0.5740463659745976,0.7403891461569895,0.0160494071537441,0.3331424550340983,0.4005397956715734,0.0244962839219488,0.0109302752143936,0.0248112658876549,0.3418297924716487,0.3788878240315922,0.0205244918101572,1.0,0.5673826467874029,0.3572323435090547,0.1736651992084755,0.94994455167284,0.0,0.4728762494296086,0.014561520087642,0.1086832546219147,0.8546123052348621,0.01366484520812,0.0187120323243051,0.1108092393844654,0.0239506741958061,0.0052359735152472,0.0348062367510346,0.4880127119899901,0.0952275710554472,CCN(CC)c1ccc(C=O)c(O)c1,2,1.931617913,2261.9999980735492
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353,0.4438803028356619,0.941409735978514,0.0430491498248183,0.0320193229149957,0.5701274223862917,0.0641810172885227,0.1359583030303015,0.0262860389827854,0.3449566406239431,0.4561974745540443,0.0145387629168595,1.0,0.6015874179334811,0.3564560104743726,0.2765396268450424,0.8461014499193743,0.0200862138970232,0.5644757053645045,0.0450782133941559,0.0,0.8553421529951122,0.0365064297664867,0.0479342887803539,0.4191830421308632,0.0748347813948061,0.024183925747982,0.1745610865273038,0.4878236837962093,0.0,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,3,1.968208363,5579.9999950594865
354,0.602402202749307,0.7280978746744173,0.0110691027138304,0.3543239268849795,0.435993027848801,0.0,0.0108987597477435,0.0143113477691795,0.3530621008867057,0.3328451913745031,9.134120781371808e-05,1.0,0.527761742575071,0.3574270053945278,0.2133218968271291,0.9510172153355348,0.0,0.4637658291769193,0.010042923079686,0.0865446392749989,0.7400904979104601,0.0157544502136308,0.0202899752265013,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0191537435806548,0.5251143174426406,0.2246594753529776,CN(C)c1ccc(N=Nc2ccccc2)cc1,1,3.051721558,199.99999991492575
355,0.4428316507849559,0.9382141341665706,0.0354401314356974,0.0156414937829184,0.5199264855902495,0.091932310925257,0.143805503751372,0.0648516540598524,0.3417354808233767,0.421730144064867,0.0352758748586085,0.7585083711977384,0.7306516736392332,0.3596989291414159,0.2054648076125974,0.8234651791819688,0.0283637525025048,0.4126515546441857,0.080429589985812,0.1473817522534174,0.8569593791116319,0.0,0.0888590597220294,0.066348606849693,0.0316580526978606,0.0,0.1749363550412703,0.4878635251482456,0.0,C=CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC(C)SP(=S)(OC)OC,2,2.8277982130000003,761.9999993126564
356,0.4435222402066439,0.9398516866599232,0.0362912963439497,0.0319713528480257,0.2941765895923176,0.0565867925662102,0.1359162006607974,0.0301861744173383,0.3455761879105409,0.4688991718478191,9.134120781371808e-05,1.0,0.6952559932403728,0.3638788664391273,0.2310408233457683,0.8462617415448007,0.0216783529863488,0.5620342360793268,0.035936854582353,0.0,0.85573185295541,0.0,0.0346730490312211,0.0129087470659252,0.0072535438822354,0.0,0.1745516855532011,0.4878465116556791,0.0,O=C(O)CS(=O)(=O)O,2,1.646800648,3160.0000004598114
357,0.4413978372451537,0.9352046236742484,0.0067578534808685,0.2595309576828891,0.3403608046865115,0.0118621935246749,0.0098321406217372,0.0059087712177403,0.349121349783359,0.3150963672524839,0.0496900265284907,1.0,0.4579877125762187,0.3582972061575359,0.1424154694817049,0.955106146011817,0.0,0.5261826004655563,0.0061313553995079,0.0280895348853616,0.8556385750626208,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0078539602728708,0.0348050337919463,0.488021209238701,0.0,CC1=CC(=O)CC(C)(C)C1,2,1.832615763,2032.0000016865415
358,0.4428198582129359,0.937877049139106,0.0177200657178487,0.0307394558965275,0.5325688923863421,0.0448711045117825,0.1357306257410924,6.257541731269304e-05,0.3515938205779789,0.6689056619851164,0.0591645062370716,0.8181352611631226,0.5482753365513883,0.3572329127515932,0.2093201557946777,0.8698197027469853,0.007764696462892,0.4709510329964975,0.0196009410750525,0.0,0.8552615995654637,0.0310816167554526,0.0342695468350725,0.2750902811897044,0.046256737918837,0.0181379443109865,0.1650821955559551,0.4881067416206358,0.0,CCc1cccc(OP(=O)(Oc2cccc(CC)c2)Oc2cccc(CC)c2)c1,3,1.613216833,10000.999993669684
359,0.5772277199316049,0.7547893344256699,0.01821097013005,0.3272002245597983,0.3445773226603101,0.0111906166149052,0.0112680000689954,0.0052753691615886,0.3491100610914937,0.4584465853646869,9.134120781371808e-05,1.0,0.658362055985982,0.3569077960089572,0.2788910627827606,0.9482731561092478,0.0,0.4402959815961538,0.0165226917620013,0.0,0.8560518822289412,0.034062278533337,0.0192749942864607,0.0716843065406138,0.0345428495674741,0.01472595618541,0.0348601543477855,0.4868951410691596,0.1253836035250864,O=c1[nH]oc2ccccc12,2,1.707480191,2649.9999991266395
360,0.4423640297059201,0.7399271312411032,0.0375423108137532,0.261601558527868,0.5023875015157735,0.0616266582411716,0.0095743321313355,0.0397702057026231,0.3472333080959112,0.3937651357526298,0.1135920984907331,1.0,0.5088198686977968,0.3588450677682036,0.145198240461858,0.9578352699591482,0.0180424646224692,0.521828325492899,0.0340618882563172,0.1079578725763962,0.8558234148328983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476667964591,0.4879074304576475,0.0,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,2,2.8481533860000003,500.00000038014235
361,0.5732450143975647,0.705141200978943,0.0103010748431283,0.27450066425541,0.429736342364686,0.0,0.0660267662391707,0.006678571760182,0.3523365980110483,0.2581279679445372,0.1050527135947942,1.0,0.4581309054135561,0.3596350259036728,0.1117973310951729,0.9614650738042132,0.0,0.6816440705731692,0.0093460965140712,0.024215163854356,0.4556953826854912,0.0,0.0113805618252329,0.0661164485985392,0.0048356959214902,0.0,0.2040017844499156,0.5357765832343008,0.0630052777378336,CCCCCCCCC(CC=CCl)CCCN,2,2.2941738590000003,1320.0000004369429
362,0.442269669622503,0.7078263510236131,0.0104119242265286,0.3006137630459773,0.3800269751220231,0.0235816948864559,0.0069255059839836,0.0127756549743119,0.3491253767724741,0.3895580945597361,0.0868458497702233,1.0,0.4605344185908996,0.3611020287359898,0.105958613495402,0.9688733144759676,0.0,0.4098489613382904,0.0094466694204486,0.0280895348853616,0.8565174913465549,0.0,0.0121519244886371,0.0326243232680718,0.1399420668643643,0.0,0.0348392739467561,0.4879543535245056,0.0,CCCCCCCCC(=O)OCC,3,1.270157772,10000.999992625677
363,0.9965228624264284,0.9361509318588956,0.0113541439854312,0.2288584994587994,0.4042359809420454,0.032587057488373,0.2091795089958793,0.0101390340728975,0.3532164314846137,0.5008722784320758,0.009205005846731,1.0,0.7859416198997943,0.3573636075880337,0.3426610577559065,0.9504323033964336,0.0119117249191058,0.5713596771452003,0.0103015391246565,0.0195670613903706,0.996616266773098,0.0485835569825011,0.0363905419227017,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.5908965424733881,0.4131886735961463,0.1831618338198853,FC(F)(F)c1nc2c(Br)cccc2[nH]1,0,3.976140283,27.999999970066504
364,0.5956287178611654,0.7098932753915289,0.0113541439854312,0.2982178371485325,0.2469459154093756,0.0,0.066027021779939,0.0103709377474063,0.3548215227624614,0.3460795009226092,9.134120781371808e-05,1.0,0.7369138499073417,0.3602255639194853,0.289099774232523,0.964435173294472,0.0,0.5733349784015267,0.0103015391246565,0.0271096853185327,0.7151738341500211,0.0,0.0187072376477305,0.0258174941318504,,0.0091976164838754,0.2040017807195195,0.5276571828195028,0.4064868571973852,Clc1cn[nH]c1,2,2.289014927,526.9999996846802
365,0.5751582239734916,0.7301877605792879,0.0051901264870642,0.2753817697466589,0.5323308466931989,0.0230189902985977,0.0112941361896515,0.0067413735579888,0.3524355910474719,0.4493180239961006,0.1331914818455309,1.0,0.4530999257489377,0.3570261356123885,0.1491264058224085,0.948964404663194,0.0,0.5085056818680458,0.0047089671521703,0.0530777646239325,0.8533597816417324,0.0199841225153863,0.0142147347041805,0.3101428793920947,0.0437343007299866,0.0352416337297921,0.0347526190963576,0.4882402486745042,0.0478764927339157,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.198242385,250.00000009996293
366,0.5735973959107608,0.5095735160954057,0.004762564579663,0.310122075863665,0.312211514660581,0.0,0.0060553713199207,0.0132945681030514,0.3524254269887923,0.1976589984599337,0.0584224106444807,1.0,0.416060281409977,0.3618808614077409,0.077880862143254,0.9727855066547192,0.0,0.6576754093354698,0.0043210430847147,0.0,0.5697722049041022,0.0,0.0065236171672325,,,0.0,0.0174590032011547,0.5356920441938425,0.1364388664033352,CCCCNCCCC,1,2.535079121,377.00000009293785
367,0.4422109429560736,0.9378603609206622,0.0140659949721886,0.0243860815439629,0.3359449567809988,0.0336788742236962,0.1391438012242808,0.0197440351815832,0.3513552682988051,0.458037410554223,0.0282712311306783,0.8709853885790922,0.6704521918991756,0.3622740420074465,0.1464680081579975,0.8419448058395901,0.0067472271147498,0.5382836784774776,0.0253731075232125,0.085174477922515,0.8545905132636648,0.0,0.0315912867829323,0.0064543735329626,,0.0,0.1745771060261109,0.488120543110452,0.0,COP(=O)(OC)SC(C)C,1,3.231858797,108.00000002890879
368,0.5742288971238556,0.9417738875278038,0.0682594667352877,0.0320240709504432,0.632812501099761,0.0962715259327841,0.1360001449182831,0.0526297634512605,0.3449565390292793,0.4571433828608345,0.0615103368535179,1.0,0.655673871411251,0.3567628990848256,0.2466060114240048,0.8461020077961309,0.0301293208455348,0.1311845926223241,0.0709613692282824,0.164288744619897,0.9948967988452694,0.0424979114162727,0.0865046688502346,0.6195232815687446,0.1374869808671054,0.0302299071849775,0.1745704944499266,0.4878236837962267,0.0542461638145876,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(S(=O)(=O)[O-])cc2)cc1,2,2.573394415,1999.9999992262265
369,0.5735991060010301,0.7300810016160417,0.0287891684316791,0.2859336043831112,0.4117369747272149,0.0379022711918217,0.0109632989477197,0.0282725147233228,0.3528230336958106,0.3691653409041343,0.0384466847597222,1.0,0.5809255692045243,0.357220620137972,0.1575800844809111,0.949831385952882,0.0060587090966886,0.6264387620533383,0.0261202205420161,0.0816021877400204,0.7124357962388748,0.0154168328399009,0.0240016339380557,0.1195856307404003,0.0515583029582187,0.0052359735152472,0.0347538949036311,0.488260773207153,0.0808415510886966,CC(C)NCC(O)c1cc(O)cc(O)c1,2,1.79718943,3370.000002422411
370,0.4399120693287519,0.5145823116389243,0.00365407074566,0.2980133835532389,0.4572642522021736,0.011719501361781,0.0073888223154761,0.0134201716986649,0.3524254231372968,0.2342897532517264,0.1626416874388703,1.0,0.3950453399316805,0.3609097961270707,0.0901354869434082,0.9679629443844484,0.0,0.492513580993767,0.0033153140209407,0.0578070073658518,0.8532393756661392,0.0,0.0064019626908017,0.0832281087273516,0.0406773778846502,0.0,0.0347525691489236,0.4882403604957038,0.0,CCCCCCCCCCCCCCCCCOCC,2,2.353754466,1260.0000000732794
371,0.5749404654738599,0.937944985736329,0.0184089154575506,0.2572390463239646,0.3744437052270828,0.0237243870493498,0.0080752514651233,0.0181624975932873,0.348907710670605,0.379662329422344,0.0489479309358998,1.0,0.5839218488785554,0.3599360589694277,0.1673346376696563,0.9630137455007908,0.0053748415262029,0.5242096403462602,0.0167022862376753,0.0552769028001076,0.8558320574316719,0.0176865462444915,0.0182917868579799,0.0535255852675261,0.0072535438822354,0.0049672806229499,0.0348148428954191,0.487971304056047,0.1034030687791628,CCC1(CC)C(=O)CC=NC1=O,2,2.33116245,779.999999202021
372,0.5749599940800996,0.7052104265976039,0.011651061976682,0.2795659241378382,0.3198848875664945,0.0118621935246749,0.0071593963360301,0.0123163017928596,0.3413801990519582,0.3558431502268412,0.0563790003980231,1.0,0.55984411157485,0.3607869481987164,0.1519930450829431,0.9674174584889113,0.0,0.5541446585516949,0.0105709308381674,0.0,0.8556946219986526,0.0063445084526332,0.0121956701856426,0.0456037057445697,0.5096231181722704,0.0222143542724669,0.0348054411592022,0.4880190467544482,0.1357737740269289,O=C=NC1CCCCC1,2,2.395073185,504.00000047516795
373,0.3451189741746809,0.7571784624585959,0.0,0.2914987923280617,0.4269686022830589,0.0,0.0661585788491376,6.257541731269304e-05,0.3543536306810719,0.3433946700736589,9.134120781371808e-05,1.0,0.5593394369276623,0.3566969890048274,0.390874275736169,0.9471063082007664,0.0,0.6022439865022022,0.0,0.0926230990065251,0.6041690973259272,0.0308336656798019,0.0234631748245599,0.1810980608556199,0.0962106536458378,0.0104719470304945,0.2040281670088392,0.7848579790633832,0.0,Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1,2,2.034007189,2699.9999978083833
374,0.4394238921100339,0.7042267289127924,0.008008867950672,0.2761781937726249,0.2393144360165433,0.0126340903972739,0.0660644881446455,0.0232831109144079,0.3524658694710767,0.2887373492037312,0.0090982735100735,1.0,0.6739850956327992,0.362697877449685,0.2048237624679208,0.976071845664945,0.0060587090966886,0.6982113732140286,0.0072663924857671,0.0514471734594843,0.7113012892531715,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105656329417,0.4883123195551333,0.0,OC(CCl)CCl,1,3.06914989,109.999999961698
375,0.9960894005781602,0.7121299473384938,0.0098655951226271,0.2921245263482692,0.3852678249267864,0.0217247049922487,0.0660258690228721,0.0182121870575566,0.3529472848651055,0.4002633230986079,0.0192299989740451,1.0,0.736467948919455,0.3583547326343062,0.2290980074176161,0.9556089475795372,0.006377803882421,0.5494979671839763,0.0089509886675885,0.0557414047738224,0.9956180903348416,0.0125062767852494,0.0303118685726911,0.0843463610442888,0.009937452469845,0.0046831970833925,0.2040017837558094,0.4132241787202798,0.1914225314151004,FC(F)CNCc1ccc(Cl)nc1,2,1.875688072,2751.0000029906737
376,0.5818332350056765,0.9382163428344842,0.0341574457134939,0.2569992525048469,0.4677849650557532,0.0243615874488421,0.01174653600655,0.0100163783928855,0.3468509033428516,0.4667716374366726,0.0766292744690515,1.0,0.6261547830535111,0.3567415632666569,0.1902499676248321,0.9476443669496863,0.0097736152339144,0.5245311458653925,0.030990822722293,0.0508776311414073,0.9953575404881873,0.0779603670909431,0.0361815437818562,0.0595162889840309,0.088255949006193,0.0527665077439557,0.034977555599289,0.4852275402294217,0.1264197711875198,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,3,1.5694644269999998,7499.999999545364
377,0.576158529376533,0.7456740211697739,0.0107088422177794,0.1184602241429301,0.5060797474189864,0.011719501361781,0.1356454648270491,0.0157211767221745,0.354488807100346,0.3433178127718398,0.0259793406044924,1.0,0.7059124735368258,0.3572429400337119,0.294530731605683,0.8493356419742301,0.0,0.4729514939281388,0.0188035416030602,0.1658930725061884,0.8533597811945942,0.0331033790843925,0.0451169402752582,0.2329415134744629,0.0556383660845314,0.0172057827582339,0.2040193817723916,0.4882402470259502,0.1047110550569368,Clc1ccc(SCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,2,2.031284625,3849.9999981692004
378,0.442643450811367,0.7088602371888173,0.0257843583602209,0.2838973489242233,0.3981349508785931,0.0588828911346929,0.0085836200055,0.0383379409795994,0.3488616924173319,0.4336849334105049,0.0193148488112453,1.0,0.5853172014674937,0.3593532987823217,0.1871000140426285,0.9601411013772964,0.0118500928581839,0.4134499940426174,0.0233939764012858,0.053162224019951,0.8568631643335034,0.0125062767852494,0.0307631755407128,0.0741457307928362,0.011514283189158,0.0052359735152472,0.0348611054906858,0.4878635212283876,0.0,CCOC(=O)/C=C/C(=O)OCC1CO1,2,2.049,1788.3082478856834
379,0.5751522140824414,0.936114325182026,0.0178744630732991,0.1140866542969078,0.3719042782739921,0.0126340903972739,0.1358731578386048,0.0203924268637854,0.3531416520794134,0.3790454322621233,0.0148773660516484,1.0,0.9057303884908608,0.3622475912714726,0.3418091421821526,0.8451141996108297,0.0099461415073285,0.5757157601544098,0.0263608771394191,0.0506461530404891,0.7151836545601413,0.0051802694592421,0.042307718100847,0.0182557251738753,0.0072535438822354,0.0099345612458998,0.2040281859913699,0.4883121888440719,0.2074649596562419,OC(Nc1nccs1)C(Cl)(Cl)Cl,2,1.995694851,2500.0000008987063
380,0.5956548960871044,0.7541303174551188,0.0210534650329578,0.3101882640049884,0.4575268898181338,0.011719501361781,0.0112696593697968,0.0551457648457671,0.625355823973226,0.367689169982574,0.0095658209163945,1.0,0.5834165486062932,0.3568964179778111,0.1727889881370314,0.9484689631838816,0.0,0.4960662200800395,0.0191016684326789,0.1094585809086124,0.853240056342228,0.0411324840241638,0.0344263044985484,0.1076717365337012,0.0345428495674741,0.0260471640418445,0.0347525761171245,0.4882402047346263,0.2752780245523923,c1ccc2c(NCCCN3CCOCC3)n[nH]c2c1,2,2.45554773,912.0000007626176
381,0.4411045354005785,0.937863122045865,0.0109622122369801,0.021242616307122,0.423894194268219,0.0335766908642588,0.2091795615125101,0.014436951364793,0.3513579962937238,0.4687494536323778,9.134120781371808e-05,0.8723848178362189,0.8976376107825081,0.3574567096757953,0.3312448656639417,0.8269886096765721,0.006668792743928,0.4501242475177938,0.0249959591242973,0.1599653453566464,0.8541118196862348,0.0181055276248427,0.0496419364582756,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.5908965429438663,0.4882527606445628,0.0,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,2,2.1678053,2487.0000007128083
382,0.5751313841727257,0.7432124808017716,0.0154041053860923,0.1140820929715771,0.4294100940429025,0.0,0.1358732008847425,0.0051008047451051,0.3548199249347215,0.3481192351636034,9.134120781371808e-05,1.0,0.5828220061871573,0.3558946668157591,0.2841064156495935,0.8451106610574118,0.0,0.5611475223703106,0.0241195380830085,0.0478752165513974,0.716684367497721,0.0367144010318707,0.0191701144883174,0.1912383393050767,0.0562755487149115,0.0298200986125441,0.1745125496359611,0.5353845235534278,0.1475611022549607,Nc1nc(-c2ccc3ccccc3c2)cs1,2,1.810624186,3499.9999997956784
383,0.442309609307002,0.7442264588662776,0.0140659949721886,0.2839709362116124,0.4863777825587705,0.0353011962482369,0.0661219703191661,0.018946063281924,0.3490698421687284,0.4461696682067389,0.0776459182479123,1.0,0.601850414414968,0.357454774300873,0.2008749357264377,0.9505817245802378,0.0119837555257806,0.3969253964460122,0.0127619834413893,0.0265388823119662,0.8565487687818498,0.0181055276248427,0.0366517145721634,0.1378326016323134,0.0801792223813432,0.0045344860777466,0.204019391623215,0.4879379765353485,0.0,CC(C)CCCCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl,1,2.98,399.71723926182585
384,0.5756912348445795,0.938669557291026,0.0338882400680931,0.2575666007820461,0.5345919540147694,0.0488498756810038,0.0660275601259559,0.0706484087407032,0.3491291031010053,0.4085049894199504,0.0838673447111238,1.0,0.6349452032335561,0.3571865366520375,0.1890898887825964,0.9495902932302144,0.0110573797469604,0.3823730687125878,0.0307465742353765,0.1602962427544934,0.8556758734023773,0.0901434517942061,0.0519349818699468,0.193415743222962,0.0532989092364614,0.0382834106142928,0.2040017897928894,0.4880009564008359,0.1397363272870172,CC1(C)CC2(N=C(O)N(CCCN3CCC(O)CC3)C2=O)c2cc(Cl)ccc2O1,2,2.6917479710000003,858.0000004248419
385,0.9965239431386664,0.9412377580632222,0.0353569943981472,0.0315774069721984,0.5045040368367418,0.0655943737833695,0.1359127885759331,0.0135489019484856,0.3465253878564325,0.469958574762816,0.0164287167012539,1.0,0.9192604763467708,0.3572679462687484,0.3425650163207397,0.8463990323768319,0.0363330685697556,0.5244404703785266,0.035089168657172,0.0530777646239325,0.996667693012854,0.0256281650751929,0.0724202217337362,0.1551210072845661,0.0601980321964131,0.0104719470304945,0.2040105879941055,0.4131881309862917,0.1008971850227428,O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1,1,3.497658309,132.0000000552275
386,0.5747372659882626,0.7620976398576219,0.0165521882855955,0.3190322257571802,0.4071028462603533,0.0,0.0123526166208411,0.0051008047451051,0.3548203291596538,0.362609342171244,9.134120781371808e-05,1.0,0.5163339811206057,0.3560833284854482,0.2527990812762918,0.9443707942066424,0.0,0.5601973072724942,0.0150176900558538,0.1202762295834753,0.6134472210905206,0.0569761852590739,0.0128213076283628,0.1850286102216562,0.0768312661215753,0.0269898754979845,0.0175695963943715,0.5354172265902061,0.172383791997662,Nc1ccc2[nH]c3ccccc3c2c1,2,2.079624761,1517.000001377653
387,0.4399789556918507,0.7051137467613424,0.011662938696332,0.2761127925487277,0.3333608586297159,0.0243535917590549,0.007047607568598,0.0252610819904528,0.3524253828718677,0.2853658028572027,0.0394734512273189,1.0,0.4668856631917988,0.360889572207928,0.0918327985214246,0.9678396103032426,0.0,0.4966592604580115,0.0105817065067078,0.0289035036829259,0.8532392917685959,0.0,0.0121734999920014,0.0392661070671372,,0.0,0.034757116258761,0.4882129221521655,0.0,CCC(CC)COCCO,2,1.884003113,1909.999998886609
388,0.4422623950691557,0.5033722767928231,0.0104119242265286,0.4693066077423206,0.2013510263114029,0.0235816948864559,0.0074206082684399,0.0066052466666998,0.3416910295161873,0.4810199826242176,9.134120781371808e-05,1.0,0.5964067070658906,0.360408264500344,0.1909326136994999,0.9653849337821668,0.0,0.4393048288667139,0.0094466694204486,0.0,0.8553064260839163,0.0,0.0117447463624677,0.0182557251738753,,0.0,0.0348391491734432,0.4879545209964212,0.0,C=COC=O,2,1.40746323,2819.9999975788714
389,0.5732446203173815,0.7042267289127924,0.0183099427938003,0.278890372966121,0.2393144360165433,0.0126340903972739,0.0660242891397648,0.0239550997380916,0.3524658694710766,0.2825018534536095,0.0090982735100735,1.0,0.6832830921418956,0.3626548289277136,0.1320747961856385,0.9761914839623066,0.0060587090966886,0.6981486523439049,0.0166124889998383,0.0543553061850318,0.711301351740319,0.0,0.0167948324607754,0.0258174941318504,0.011975337097903,0.0,0.2040017797725359,0.4883122665542342,0.1753080129333099,NCC(O)CCl,1,3.3406661630000003,50.00000000069464
390,0.574864681370997,0.937881412616454,0.0337259248995427,0.0242833084523761,0.4079772263069842,0.0587024292193398,0.1391548431186092,0.0374107611219443,0.3490838785273257,0.4540928992878246,0.0197823962175663,0.85063193170965,0.756755187835304,0.3624556591211637,0.1819884104102404,0.8417353273115559,0.0248238619922121,0.4105297638168251,0.0432104308471471,0.0311036371654511,0.8565578488543418,0.0,0.0498046883912893,0.0307023477131375,0.0072535438822354,0.0,0.1745780060819661,0.4879120822282805,0.0818583162308204,CCOC(=O)C/C(O)=N/P(=O)(OC)SC,1,3.3100251110000003,124.9999998893172
391,0.4422884754228933,0.936349872889009,0.0184207921772006,0.2513171552256487,0.408154871072349,0.0362157852837298,0.0080760541914473,0.0241081754330358,0.3490109016246314,0.3923937181660584,0.070397725317104,1.0,0.4827784193909291,0.3599944109264727,0.109831793732103,0.9634108848142628,0.0114335506228915,0.411235595067164,0.0167130619062157,0.0236892679203112,0.856520145051542,0.0,0.0179517564802914,0.0210798956867775,0.0299713482818298,0.0,0.0348408851862403,0.4879419830272936,0.0,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,2,1.829948704,3199.9999969444
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393,0.4413977870658698,0.7079782018751197,0.0067578534808685,0.3793158967557344,0.2677615743295912,0.0118621935246749,0.0116220931454752,0.0059087712177403,0.3253069419521232,0.3671749135809269,0.0103079165089854,1.0,0.512167990599307,0.3564777867565211,0.2191811315916405,0.946218910240762,0.0,0.5389772188819701,0.0061313553995079,0.0,0.855643124772111,0.0,0.005676062267875,0.0307370380080616,0.0405249852132854,0.0,0.0348050278784036,0.4880212315834514,0.0,C#CC(=O)/C=C/C,1,3.122,71.06399482227698
394,0.5766150421037068,0.526357457178184,0.0258041528929709,0.4466162058284624,0.2363822512865371,0.0257665925783471,0.0037986191920336,0.0231549372985444,0.3522804867919079,0.3423553937223494,9.134120781371808e-05,1.0,0.7489421799257624,0.3634943455606616,0.1815097626795778,0.9817550857989038,0.0,0.6455664155496398,0.0234119358488532,0.0,0.7278650428364539,0.0,0.0234538631284086,0.0392661070671372,0.088255949006193,0.0,0.0347716261277885,0.4876592417148605,0.3826025007612726,O/N=C/C=N/O,1,2.869,119.07162235026716
395,0.5747141292225206,0.7124619048563302,0.013111898493636,0.3170523956143984,0.3568115699228228,0.0126340903972739,0.0098733238611735,0.016941715036893,0.3524353854618312,0.3042693030142164,0.0292568759261472,1.0,0.5423743605900272,0.3581851653575391,0.162199405706802,0.95484517259922,0.0,0.5269923676777138,0.011896338068641,0.1090122757228278,0.7151889183347453,0.0103605389184842,0.0124223014062176,0.0853357821174428,0.0048356959214902,0.0046831970833925,0.0347353091856838,0.4883122284711599,0.1148522162020421,CCc1ccc(CCO)nc1,2,1.547120349,4290.0000007224935
396,0.6091535318598462,0.9412664020766544,0.0716284962093469,0.0315729234950304,0.5319354884138504,0.0561277188188124,0.135912652272111,0.0694337559322137,0.3467890932061599,0.4594569504166019,0.0075075814696544,1.0,0.7810865651169511,0.3594628839206805,0.2366227919323402,0.8464322248594326,0.0159353717681372,0.3930186488939413,0.0679980603796626,0.0308318529378149,0.8557881730876477,0.0562667422570847,0.1051341736548709,0.0477853984879616,0.079828248546726,0.026791274439998,0.1745499631251678,0.4879283312361843,0.4392325929342073,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1,3,1.7527171819999998,7499.9999960089835
397,0.574062036683048,0.9378606949704904,0.0184524634296007,0.0145624117443604,0.4742655520718224,0.0349166173374361,0.1437325052523137,0.0358073183746784,0.348924232506752,0.3973370507566017,0.029998971518738,0.9078930375707844,0.709564084939443,0.3570662153158417,0.227158336742232,0.8231205066967674,0.0054260711863822,0.521482721886068,0.0408792945528995,0.0269568595487852,0.8558692625816713,0.0549442366136861,0.0457767936447829,0.1204571536661673,0.0615483608011545,0.022339848892235,0.1749161083447986,0.4879716171930649,0.0660272488364079,CCCOP(=S)(CC)SCN1C(=O)c2ccccc2C1=O,0,4.234782942,19.999999994239452
398,0.4422708082026743,0.9584043171784944,0.0104119242265286,0.2384294091700251,0.417663312888593,0.0235816948864559,0.0095069570627399,0.0122672651412479,0.3417084881727616,0.4125203748868725,0.0681714385393314,1.0,0.4785373728872386,0.3595221019600791,0.1465740818432301,0.961161304886519,0.0,0.4163111079448415,0.0094466694204486,0.0502703799302867,0.8565491594546181,0.1314387038410821,0.0124157998630233,0.0714408628220744,0.017271424783737,0.1419756824315159,0.0348392970259425,0.4879543342504734,0.0,C=CC(=O)OC1CC2CCC1(C)C2(C)C,2,1.622334966,4970.000001791119
399,0.5736065385309546,0.7121112485437507,0.0115204180605316,0.3245826159918155,0.3713391272190062,0.0118621935246749,0.0109374686588978,0.0126500513786984,0.349146196180084,0.3409974932796196,0.0197823962175663,1.0,0.5419926743607152,0.3572491894502526,0.1784560917533137,0.950057276003826,0.0,0.5503659070501868,0.0104523984842226,0.0286317194552897,0.8556416326948837,0.0063445084526332,0.0121911351839011,0.0815316340151719,0.0072535438822354,0.0069812980203296,0.0348051241156407,0.4880208538866319,0.100063921704979,CCNC(=O)Cc1ccccc1,2,2.334251578,756.0000000325633
400,0.5769772057800171,0.9368645017039742,0.0143549951503394,0.2591277681865225,0.51388322880426,0.011719501361781,0.0126038704083708,0.0382214061728041,0.3254011348988166,0.3385599463937872,0.0474637397507181,1.0,0.5059818208164681,0.3558345550086976,0.1861808476863245,0.9431449714266468,0.0053748415262029,0.4960611196882468,0.0130241913758732,0.0858951583658691,0.8532404684895735,0.02720462478391,0.0197973844631235,0.2308467042045497,0.0349164124699611,0.0212165161981425,0.0347525888438635,0.4882402250751269,0.0952255970069114,CC(C)=CCC(C#N)(CCN1CCOCC1)c1cccc2ccccc12,1,2.940130329,400.0000000973484
401,0.5762315779027489,0.9412363148254864,0.0150953106751915,0.028159296882945,0.4485472944344737,0.0112944136475237,0.1357933202575534,0.0274388724129722,0.3516503171094399,0.3929174806888165,0.0205244918101572,0.8719764240841391,0.6299659252396688,0.3574732167143644,0.1909103952253705,0.8684113368285221,0.0073881569537505,0.5066420330046142,0.0172195183276162,0.1346888830405095,0.8536869067324633,0.0181567607287929,0.0346624259449427,0.0564821819753035,0.0726009971074857,0.0182209710204718,0.1650796073585265,0.4881797257339969,0.2191402341728257,CCN(CC)P(=O)(c1ccccc1)n1ccnc1,2,2.545,750.618940486697
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403,0.4411033438192639,0.937863264565022,0.0109622122369801,0.0212426807500246,0.434649359600603,0.0335766908642588,0.1429066443491822,0.014436951364793,0.3513503809279155,0.4685167697072667,0.0394734512273189,0.8789382482717093,0.62384134242169,0.3569948166714022,0.1804487569560193,0.8269885894708863,0.006668792743928,0.4475864380465499,0.0249959591242973,0.1138594016543095,0.8541119037140774,0.01366484520812,0.0321381101963865,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.174834662301677,0.488252719237533,0.0,COP(=S)(OC)Oc1cc(C(C)C)ccc1C,2,2.563199375,750.000000066402
404,0.5815801175569277,0.7295913683391,0.02184128743641,0.3486383301437349,0.3569589889387621,0.012180793724421,0.0106884525335617,0.0121638630810325,0.3473550055824269,0.4228773303657359,9.134120781371808e-05,1.0,0.6780302707884801,0.357427670175297,0.2152402028565341,0.9510181008500396,0.0048868076169572,0.5244180949018138,0.0198164544458612,0.1087905509611165,0.9952007679135144,0.0094099417609976,0.0242956215946223,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349585976879128,0.4852884245182134,0.2216987808896739,CNc1ccc([N+](=O)[O-])cc1,2,1.638212475,3500.000003309274
405,0.996522990421106,0.9361513799891614,0.0113541439854312,0.2758474797418206,0.4164286597971625,0.032587057488373,0.0660854552479182,0.0101390340728975,0.3531241814589033,0.5009933094511683,0.009205005846731,1.0,0.8128971106114149,0.3573591942784112,0.3763511764602128,0.9505020952490584,0.0119117249191058,0.5746175782764029,0.0103015391246565,0.0,0.9966163984900402,0.0501838567207952,0.0422350384309849,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.2040106030835081,0.4131886520666699,0.1709715830602804,FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1,0,4.289976715,13.080000005854759
406,0.4399805846411739,0.7042389400441845,0.011662938696332,0.2879997321119957,0.2920513742951754,0.0243535917590549,0.0060816522528416,0.0247526921573888,0.3524257668702757,0.2853392482030235,0.0390059038209979,1.0,0.4834678753255075,0.3617476877298813,0.0910319000786499,0.9719672624562482,0.0,0.4966385982901727,0.0105817065067078,0.0,0.8533577981889581,0.0,0.0120558607343437,0.0213118718430335,0.1715436885241941,0.0,0.0347571355289977,0.4882129125809812,0.0,CCC(C)OCCO,2,2.174902195,789.9999994187127
407,0.5769665448990795,0.731267944043444,0.0130723094281359,0.3009053386538167,0.4894380801192863,0.011719501361781,0.0117929086489594,0.0067413735579888,0.3253619338200696,0.3460198883947394,0.0671547947604707,1.0,0.4850180323294981,0.3566256680100201,0.1877153072664497,0.9470216140220664,0.0,0.379774274158128,0.0118604191735062,0.0,0.8535995506375187,0.0188198835219952,0.0125328608446923,0.206241371270858,0.0274887336643547,0.012091962873991,0.0347526487873979,0.4882402631170941,0.047166194941309,CCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.487756134,9999.9999905452
408,0.4403905074565364,0.9378604643509184,0.00730814149132,0.0157205414331396,0.4529348768370002,0.0223844605761725,0.1437072280201711,0.0185604064735928,0.3516178485069404,0.3756997093920645,0.0277482026646801,0.8979914266122909,0.7743424694832581,0.3574677937980643,0.2653499927631977,0.8234936324577554,0.0056513233957859,0.5303361699391114,0.0398556060415581,0.0433893516920389,0.8535571371651443,0.0161929921688284,0.051317127741285,0.082294637961315,0.0239506741958061,0.0052359735152472,0.2040105947136959,0.4882730195501726,0.0,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,0,3.933257149,44.0000000284182
409,0.9965232524475798,0.936150755275604,0.0080405392030721,0.2754215960796403,0.4649646635238892,0.044449251013048,0.0111708215257454,0.0307100056918795,0.3490951583890961,0.4641036693140558,0.0383705405650645,1.0,0.6255879225898815,0.3570657501007942,0.1912069671360715,0.9491333753179042,0.0116527067245972,0.528052504071489,0.0072951276018749,0.0788598696875671,0.9966170931480892,0.0130729454240012,0.029934815150691,0.147856922517392,0.0391923478606474,0.0232531462657987,0.0608763231156632,0.4131885038248306,0.0678288453071069,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,2,2.735156168,525.0000002132646
410,0.5736628463571016,0.7395093641983068,0.02547556364932,0.2752253972439917,0.4556453264546577,0.0235816948864559,0.0109274163497201,0.0183748716510532,0.3473400615319499,0.3918579168653926,0.0757853845327698,1.0,0.5602761070649227,0.3572440867192757,0.1621545941509102,0.9500924029008804,0.0,0.4115742864915727,0.0231138090192345,0.1102339071953101,0.8565472119304235,0.0228668157037336,0.0249049833889004,0.1736180093335867,0.0361319840358558,0.024183925747982,0.0348393428232256,0.4879541014213703,0.1257040606975122,CC(=O)OC1CCC(NCc2ccccc2N)CC1,2,1.823830945,3935.9999995468274
411,0.6057667965673013,0.7395195102551352,0.0110691027138304,0.3383849906805273,0.3716849515806901,0.0,0.0109587425830927,0.0193747825076058,0.3529480906281314,0.317811005364265,0.0103079165089854,1.0,0.5409805659698111,0.3572055683820255,0.1707010477021986,0.9498896960649696,0.0,0.5181134618336128,0.010042923079686,0.0616637058756298,0.7428589415799381,0.0125062767852494,0.0197380331785391,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0193486509491553,0.5239096123949571,0.3096098532695326,Cc1ccccc1N=NN(C)C,1,2.668715972,350.0000001672333
412,0.4413985534208744,0.7070266854018596,0.0067578534808685,0.3751830410977406,0.238286411496581,0.0118621935246749,0.0088458592198189,0.0059087712177403,0.3473468038228253,0.3096981687342262,0.0205244918101572,1.0,0.4924846045054522,0.359125197148869,0.1426021339562097,0.9591182357221492,0.0,0.5255178468111843,0.0061313553995079,0.0,0.8556380090350403,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0348050375947249,0.4880212247245076,0.0,CC=CC(C)=O,2,1.41973896,3199.9999998354547
413,0.5769657616536803,0.705114345018616,0.0130723094281359,0.2761127868953672,0.3503624522210136,0.011719501361781,0.0070552302344287,0.0134201716986649,0.3252517042304347,0.3099358153322496,0.0489479309358998,1.0,0.5092282641319439,0.3608895553841225,0.1187203278604878,0.9678393941247306,0.0,0.4946910000679336,0.0118604191735062,0.0289035036829259,0.8532394211145347,0.0,0.0122359913462082,0.0391450452989252,0.0264851882802559,0.0,0.034752546033349,0.4882403929592721,0.0970319335651902,CCC(CC)COCCC#N,2,1.800071325,2459.9999973023628
414,0.4397720138518732,0.9377153436843764,0.024026603852016,0.2427918410818158,0.4798441657161505,0.0379022711918217,0.0113903339025505,0.0278897284858723,0.3544236066105411,0.3342178344272546,0.0844265637723996,1.0,0.4960293228111505,0.3569429717101132,0.1710030954837684,0.9485300500668212,0.0121174181933772,0.5946245797537546,0.0217991774573013,0.0,0.7122622340085234,0.0928037599000501,0.017639021521036,0.2968830685634647,0.141336270972714,0.0718547998539623,0.0347543100754934,0.4882589993225285,0.0,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,2,1.915907635,3499.9999989921484
415,0.5748051777190095,0.7652012672723553,0.0270630851758744,0.2802134669577705,0.5092224883632819,0.0244962839219488,0.0121550654821793,0.0538220356393539,0.3491231642558592,0.3571050170519271,0.0470873972207573,1.0,0.568180447998585,0.3562643627524079,0.1879523811413604,0.9452696588235124,0.0,0.5401358836422131,0.0245541567141394,0.12987063883864,0.8556444228721775,0.0632709857698606,0.0323266116597799,0.3065756687350552,0.1792861979274097,0.0314276576962626,0.0348064326669813,0.4880121708606497,0.1559254541702797,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,1,3.562278791,92.99999994832986
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417,0.5815751745738498,0.7502755519961783,0.0170787228567469,0.3293211180275593,0.4156240379300383,0.012180793724421,0.0116809509829571,0.0050394769050991,0.3473815351717225,0.4257084603182311,9.134120781371808e-05,1.0,0.5924837651085177,0.3566890042415159,0.2690763403841574,0.9473422881075136,0.0,0.524548515531531,0.0154954113611465,0.0265388823119662,0.9952009631361864,0.0136396140627531,0.0181094214689332,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.0349586133880184,0.4852884367695699,0.0843884607498099,O=[N+]([O-])c1ccccc1-c1ccccc1,2,2.209403844,1229.9999998404724
418,0.5742210524229472,0.7562648706603375,0.0098735129357271,0.2763411092471047,0.5215334028600289,0.023439002723562,0.0125519771217553,0.0763802369282955,0.6251845558066954,0.3256544510147744,0.0277726847409654,1.0,0.5220032273240748,0.3558524268267947,0.1656903292028828,0.9432282170975168,0.0,0.4956561301835205,0.0089581724466155,0.1145268778211588,0.8533986014848527,0.0340118162426031,0.0279825183975037,0.2754252359190378,0.0575264994862477,0.0311510774440423,0.0347622580415427,0.4881905799093735,0.1024150610441693,c1ccc2c(C(CCN3CCOCC3)CCN3CCOCC3)cccc2c1,2,2.716428983,708.0000004599319
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422,0.4413989869300012,0.710941079997942,0.0067578534808685,0.3578984754201631,0.3554031574933864,0.0118621935246749,0.0111694056267068,0.0059087712177403,0.3473626400544837,0.3194490371978374,0.0103079165089854,1.0,0.4787549933381174,0.3570716176804688,0.2169144943476239,0.9491850120580546,0.0,0.5257778565411553,0.0061313553995079,0.0,0.855638399257707,0.0063445084526332,0.0056293058293601,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348050508884779,0.4880211848690129,0.0,CC(=O)/C=C/c1ccccc1,2,1.857,2031.957852044489
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450,0.5744050942874408,0.7036974437353822,0.002565371444407,0.3018729105618861,0.3650386415632499,0.0,0.0064521050085097,0.0516986036978472,0.3524210605053349,0.2028497950210507,0.0379892600421372,1.0,0.4422781940653091,0.3614521558279184,0.0816607468846732,0.9706502598183951,0.0,0.5305203720997218,0.0023275444047341,0.0,0.7119402977688609,0.0,0.0131897256237013,0.0872682500205117,0.0239506741958061,0.0,0.0175317251856993,0.5354933260017747,0.206893411216863,CN(C)CCCCCCN(C)C,1,2.7421710110000004,311.9999997861659
451,0.5740443391443926,0.7430272695025032,0.0012826857222035,0.2643163919101319,0.4851832023359611,0.0,0.066024697959087,0.0308078174106375,0.3527080514786139,0.3011432330714102,0.0277726847409654,1.0,0.4880029656756957,0.356967283639965,0.1945756995896844,0.948681285535704,0.0,0.5422512139560005,0.001163772202367,0.108876427043158,0.7118622453289095,0.0197704806794818,0.0130526624103854,0.2786451120869627,0.0615483608011545,0.0280121872908369,0.2040017857765084,0.535584921674086,0.0627241596203987,ClCCN1CCCC(C(c2ccccc2)c2ccccc2)C1,2,2.50998084,970.0000010544541
452,0.5911800433742533,0.7354985834946114,0.0129337476988855,0.2896110867226235,0.3722492970470132,0.0,0.0109449140679062,0.0122503963316724,0.3418113248271078,0.2968848495673348,0.0192231771562905,1.0,0.5924837651085177,0.3572400850580335,0.1819833419318994,0.9500227397025492,0.0,0.5619195053128303,0.0117347030405344,0.0308318529378149,0.8586003328440882,0.0051802694592421,0.0185516092900076,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0349000450544463,0.4858769927104439,0.2024749478207746,CC(c1ccccc1)N(C)N=O,2,2.437243061,600.0000002445427
453,0.4422970775152228,0.7132735147132512,0.0140659949721886,0.3161546838483305,0.3994267078459347,0.0353011962482369,0.0106918065533799,0.013284044807376,0.3491261531896293,0.3952515971404829,0.0292568759261472,1.0,0.5357348881478681,0.3574502840921344,0.1834415996734432,0.95096433661221,0.0,0.3751280848036232,0.0127619834413893,0.0280895348853616,0.8566272648633062,0.0103605389184842,0.0187705664166579,0.1029184166166801,0.0140064392381388,0.0060459814369954,0.034841414654057,0.4879386973751359,0.0,CCCC(=O)Oc1ccc(OC)cc1,2,1.756837393,3400.0000009710525
454,0.5736088891097302,0.7534403025212815,0.0151744888061917,0.3069839911310053,0.425666094082009,0.0235816948864559,0.0107095576747126,0.0127128531765052,0.3491641023411745,0.3770703749747766,0.0292568759261472,1.0,0.5640470209513523,0.3574514125365408,0.1991459319608056,0.9510928734843428,0.0,0.3748339861532344,0.0137677125051633,0.024880933399369,0.8556620764000119,0.017900188080396,0.0192508483299607,0.1266220574411126,0.0456588129002588,0.0148352582932005,0.0348068855173372,0.4880100618567626,0.0791361585639376,CC1=C(C(=O)Nc2ccccc2)CCCO1,3,1.336952339,10001.000007490898
455,0.5764983855063781,0.7646038078597138,0.0467942754211286,0.3100828204567195,0.5382588223825703,0.0607120692056787,0.0112780703542716,0.0317541026082935,0.3468393674515703,0.4298044671329254,0.0586969588307505,1.0,0.6197311679093069,0.35701367235225,0.2267495207189827,0.9488009899992852,0.0178163096950065,0.3858473763032407,0.0424561340493166,0.1272356171253885,0.8560581629433252,0.0411344823046684,0.0501125930255578,0.306972939845075,0.1541049125010132,0.0123592672702875,0.0348553941550106,0.4878974943252693,0.090101054053753,CCCc1c(OCc2cccn3c(=O)c(CC(=O)O)cnc23)ccc(C(C)=O)c1O,2,2.011174874,3999.9999971195866
456,0.5745128657837613,0.9391189822359528,0.0299728814901324,0.2639460098627845,0.5015190976692085,0.0473060819358058,0.0114548828625953,0.0299224272930533,0.3489074451570115,0.47875368894504,0.0184810815636996,1.0,0.6217239213011533,0.3569728305480357,0.24470683189142,0.948718551034312,0.0233956985848255,0.4295365624918521,0.0271941955065462,0.0,0.8566900452467419,0.0573204127871863,0.038297054094098,0.19384760682761,0.0582272114432204,0.0280553538651903,0.034849972828434,0.487901484553021,0.1109220205380539,CCOC(=O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,2,1.966927112,3499.999999599358
457,0.5735983152270181,0.7042389400441845,0.0127714325303351,0.2871841843762723,0.2920513742951754,0.0126340903972739,0.0060858570511101,0.0246270885617753,0.3524257668702757,0.2523168569432194,0.0389142321660431,1.0,0.5070753432179701,0.3617198920313657,0.0827229473008556,0.9720318422893978,0.0,0.6561438392984615,0.0115874355704818,0.0550633054280542,0.7110139388536288,0.0,0.0120558607343437,0.0213118718430335,0.0366313342828796,0.0,0.0347353015168935,0.4883122483166089,0.1506976248503435,CCC(C)NCCO,2,2.008200126,1149.9999990523372
458,0.5741571793585323,0.957273274885868,0.0257606049209208,0.2487627475490163,0.4829252602280531,0.0588828911346929,0.0107173167845653,0.0301213559821489,0.3472065097102483,0.4720776738624571,0.0597136026096113,1.0,0.5934150009349525,0.3574375165687206,0.1836788218703218,0.950863432809814,0.0176556469590065,0.4197553477103478,0.023372425064205,0.1151004575938999,0.856780689285,0.0540914377620859,0.0385997371841396,0.0688522913127859,0.056942298091203,0.0169229324283641,0.0348518839643575,0.4879041811675688,0.0583757999437603,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C(C)(C)C)O2,2,2.487627565,1000.0000006996459
459,0.4429618794053205,0.709891985936868,0.0312357726795858,0.2831931041408745,0.6642280207183237,0.0707450846593678,0.0087055974104455,0.0376934242552464,0.348870473345598,0.4088073623567433,0.4945230254254706,1.0,0.4330582635370729,0.3608992522540342,0.1070385529267163,0.9679071554138906,0.0060587090966886,0.4140021200841541,0.0283400082613458,0.0842686046560849,0.8571755323584367,0.0,0.0376550029595222,0.2649653581646388,0.0233258526649072,0.0,0.0348772855960735,0.4878630223327069,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,3,1.950078407,10001.000008854906
460,0.5736073888797859,0.7270112799966777,0.0262871394920722,0.2842995079281488,0.3217719491474019,0.0363584774466237,0.0062638007926003,0.0233380551130694,0.3472997946247084,0.4213751443672793,0.0279555612722805,1.0,0.6815547856828108,0.3616249684472287,0.1907752971465989,0.9712339993081872,0.0119220905913562,0.550639799441552,0.0238501463694976,0.0280895348853616,0.8558241702054996,0.0179449798006093,0.0236803605571201,0.0456037057445697,0.0239506741958061,0.0142666919824121,0.03484305892583,0.4879123736052851,0.1375075692858663,O=C1CCC(C(=O)O)N1,2,1.7587941809999998,2250.0000024127926
461,0.9960903550924642,0.7620523775331375,0.0293711276945307,0.2666902513877023,0.513046063950878,0.0806075961269416,0.011193302067237,0.0389628427068835,0.3488473599442056,0.5410853137307249,0.0390127256387525,1.0,0.6733239161526171,0.3571177273244412,0.2170629106366465,0.949387199397208,0.0301606341194927,0.4060933298509741,0.0266482283004974,0.1001385477618766,0.9956235240273784,0.0242925142847023,0.0485629307450011,0.1432916025440206,0.2574075172471955,0.0101017490821426,0.0608525966199576,0.4132237874594233,0.0481842637040804,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F,3,1.764360601,6320.000006098863
462,0.5760817826546762,0.7287928355920023,0.0394465448643084,0.3221289548622407,0.4536745668266612,0.0588828911346929,0.0076116445696935,0.0493683775035056,0.3485111143906588,0.5000826994822897,0.0103079165089854,1.0,0.6871264269284074,0.3601465141133217,0.193333883875004,0.9645975721713675,0.0117884279237596,0.4008393216598169,0.0357895871123003,0.0576425194774174,0.8567256940747618,0.0103605389184842,0.0511035226635688,0.0748442830293313,0.0349164124699611,0.0036275888621972,0.0348515572986703,0.487900547270694,0.2004918862266111,CCOC(=O)C(=O)Nc1cc(OCCOC)ncn1,2,2.22604702,1600.0000000639798
463,0.5740789589252573,0.7569342028394,0.0183416140462004,0.2798729268343908,0.517658576348209,0.0118621935246749,0.0125724349086738,0.0308352895099682,0.3472739166762811,0.353817084629216,0.0591645062370716,1.0,0.4956027177861853,0.3558529821818296,0.1704028097468055,0.9432300473621824,0.0,0.5467678006102824,0.0166412241159461,0.0572634389105794,0.8556424249579017,0.0213227993373366,0.018746308491834,0.2998042356639169,0.0827296670361143,0.0112819549522427,0.0348051953369391,0.4880205769535728,0.0909072862087665,CC(C)=CCN(CC=C(C)C)CCC(C(N)=O)c1cccc2ccccc12,1,3.013962144,353.0000002669243
464,0.4422934909465441,0.9390221145136776,0.0307844573328846,0.2623333465573905,0.5312089761007639,0.0497644647164967,0.0121240608937722,0.0215831932869713,0.3471808868693798,0.4131737061643073,0.1160113844885568,1.0,0.4917331717514486,0.3565244124125532,0.1673729207533479,0.9464746011857108,0.0112998879552949,0.5804465740378806,0.0279305328568093,0.0,0.855660274359758,0.0293040293040293,0.0230698122336085,0.1709662865947042,0.158203903742003,0.0090689721554932,0.0348420100737987,0.4879320106335141,0.0,Cc1cc(C(C)(C(=O)O)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.7553771459999998,6999.999993238325
465,0.4394277575172509,0.7395709601826661,0.008008867950672,0.2288615469115016,0.3209050782801613,0.0126340903972739,0.2092161179816005,0.0052246875684245,0.3543451502614699,0.3514778601457022,9.134120781371808e-05,1.0,0.6773267710175536,0.357458559827837,0.3718374779439148,0.9502750748411916,0.0,0.625804099928018,0.0072663924857671,0.0195670613903706,0.7122057929135921,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5909052739682513,0.4883122514988994,0.0,Oc1ccc(Br)cc1Br,1,3.702266783,50.000000051961486
466,0.9965232604608538,0.9361524147486352,0.0216552188285595,0.2758446010537634,0.4386921848738424,0.032587057488373,0.0661214109434922,0.0101390340728975,0.352995943798975,0.5012987311127425,0.009205005846731,1.0,0.8459819464875966,0.3573289465533102,0.3882085780617506,0.9502579330038816,0.0119117249191058,0.5758690416899754,0.0196476356387277,0.0,0.9966166958240252,0.0534290731485759,0.0539079585017937,0.1759123907783508,0.1578272880352551,0.012526341759891,0.204019385903559,0.4131885700364932,0.2152821486720167,Nc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl,0,4.121839493,22.99999999628627
467,0.5911795848614829,0.7395626511060331,0.0129337476988855,0.3232204532879504,0.3721070891315391,0.0,0.0111729739647429,0.0122503963316724,0.3418098951155969,0.2965208804341604,0.0199652727488814,1.0,0.5924837651085177,0.357032044904261,0.1819833419318994,0.949002948904718,0.0,0.5620929341227472,0.0117347030405344,0.0308318529378149,0.8586002490399987,0.0125062767852494,0.0186233780081207,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.034900044986147,0.4858769921502438,0.2034091977549311,Cc1ccccc1CN(C)N=O,1,3.261151802,90.00000002514246
468,0.5748590674751972,0.941234243499581,0.039664284724559,0.0315735228290701,0.4975086974441511,0.0326887160952503,0.1359127687669633,0.0258145997349021,0.3467979648642786,0.444571045373033,0.0468800386131569,1.0,0.6821355546956659,0.3572082607131568,0.2092758263642857,0.8464001550631924,0.0159353717681372,0.542358340094443,0.0389971444478367,0.105531890009199,0.855727415829078,0.0213495499074952,0.0513084115069393,0.1461466634425793,0.0561754422286741,0.010729178520388,0.1745499600880839,0.4879329718774088,0.2080895876863863,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,3,1.667051785,7499.999994078621
469,0.5736611701170744,0.9356392328620856,0.0260258516597715,0.0270386085480451,0.4071020959572411,0.0328512176329117,0.6409655449740326,0.0503724001553064,0.3524254088865668,0.514274250172976,0.0279588886434693,1.0,0.6075790586072825,0.3626461418633854,0.1198537022677825,0.4909026705313467,0.00873915549145,0.4816552478963394,0.023613081661608,0.1197523623178442,0.8539363924629284,0.0,0.0383821999758672,,,0.0,0.1399243093771736,0.4882608856720067,0.1537864440632911,CO[Si](CCCNCCCN)(OC)OC,2,1.797,3772.4667985699675
470,0.5748006832298291,0.7163331127517267,0.0358914467823986,0.0572573396723322,0.5357890350391304,0.0457741808823235,0.135688978278555,0.0529700973676409,0.3491459241069417,0.444568243915184,0.0466609714865643,1.0,0.6296487412604719,0.3582699379442169,0.1914977681844539,0.8488084548907516,0.0110929921398446,0.2623457148568865,0.0325640703291966,0.1109120065410784,0.9948848666596574,0.0218853168303595,0.0528624738440668,0.1686157703367462,0.0134928510614565,0.0279363433491913,0.1745082583923312,0.4879676926341043,0.1302100848318235,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,2,2.538824586,1248.0000011543814
471,0.4423781696229567,0.7577575440294732,0.0424473960292167,0.2704706659652087,0.3742181159472136,0.0741180564755516,0.0088071409211581,0.0457649201939834,0.3490988784344034,0.4930106123169244,0.0181052058123334,1.0,0.6121723106584304,0.3591739924722343,0.2008973728073657,0.9591623929128676,0.0360332886338901,0.4332903794325368,0.0385122393635171,0.0,0.8565546692921918,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348479906627917,0.4879195333813425,0.0,O=C1O[C@H]([C@H](O)CO)C(O)=C1O,3,0.991,17981.194562853143
472,0.4423868267098616,0.7604070489511988,0.0184207921772006,0.2620473285433836,0.359092177262089,0.0362157852837298,0.0662982052189246,0.0225063755887819,0.3490886183845375,0.4505856510023421,0.0165091574702405,1.0,0.7634626656996788,0.3588094195381259,0.3757093675234995,0.9571519533720396,0.0169688479587171,0.4509515524815681,0.0167130619062157,0.0,0.8565542480262958,0.0406599442820899,0.035290706804808,0.0537025518953995,0.0919079575818766,0.0164595942246076,0.2040224527509359,0.4879526334886489,0.0,O=C1OC(O)C(C(Cl)Cl)=C1Cl,1,3.084476422,178.99999990009388
473,0.4402800407934248,0.7124719786924806,0.0233258773926641,0.3224046888819437,0.3997073940950351,0.0487071835181099,0.0106891834486384,0.0371019922822408,0.3524254250295047,0.3583944140408355,9.134120781371808e-05,1.0,0.5578543145596327,0.3574502993456685,0.1735117299558921,0.9509645705564328,0.0,0.3814991156556008,0.0211634130134156,0.0,0.8537654483277195,0.0103605389184842,0.024670888304572,0.090748093934562,0.0048356959214902,0.0060459814369954,0.0347747609955845,0.4881904485811205,0.0,OCCOc1ccc(OCCO)cc1,3,1.501193591,6250.999999024662
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483,0.4422522168139036,0.7070266854018601,0.0147667214315406,0.3813252371545003,0.238286411496581,0.0244962839219488,0.0086819722665225,0.0112589689847476,0.347346803822825,0.4149198391982468,0.0103079165089854,1.0,0.5686047385017109,0.3592624427340188,0.166891816810858,0.9598016714782296,0.0059250464290919,0.5866479202140784,0.013397747885275,0.0265811120099755,0.855655108682667,0.0,0.011122744655331,0.0182557251738753,0.0627214503600532,0.0,0.0348385233359976,0.4879530995312268,0.0,C/C=C/C(=O)O,2,1.935,999.8911116551509
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502,0.5749779616735633,0.7407326469002663,0.025847700865021,0.2766424967719471,0.5265069694623461,0.0369876821563288,0.0112720078951765,0.0539991831818257,0.3545063892420396,0.3586900434850177,0.055728576460387,1.0,0.5553613847722813,0.357205664800062,0.1899093961538898,0.9498599141965346,0.0060587090966886,0.3833590516078776,0.0234514466335015,0.0832601366526176,0.8536004325617678,0.0417202326625536,0.0327166680098601,0.2919053122169978,0.0611380429671361,0.0323505142534753,0.0347630930003331,0.4882064951599856,0.0951427182275507,OC1=Nc2cc(OCC(O)CN3CCC(c4ccccc4)CC3)ccc2CC1,2,2.580340964,1000.0000008054171
503,0.5742378161321848,0.7266789928463888,0.0147983926839406,0.3266845174264954,0.3152030065407961,0.0237243870493498,0.0060484135163302,0.0310822686336546,0.3472644559360036,0.3578695777133086,0.0197823962175663,1.0,0.6015734704560353,0.3617205306308027,0.1380912274783713,0.971393641584054,0.0,0.4896861347674242,0.0134264830013828,0.0616637058756298,0.8558219423983031,0.0,0.0178402282274531,0.0258174941318504,0.0072535438822354,0.0,0.0348148322284778,0.4879712928293597,0.1367687988289558,CC(=O)CC(=O)N(C)C,3,0.7290000000000001,24105.973448851506
504,0.4401294008805465,0.7398339336446235,0.00730814149132,0.340060859371786,0.3730104573313256,0.023439002723562,0.0106893687971957,0.0134201716986649,0.352425603837795,0.3796593755982942,0.0205244918101572,1.0,0.5049266387897957,0.3574501604436603,0.1645064626618718,0.9509627802428828,0.0,0.3803494038777237,0.0066306280418814,0.0,0.8538183683608928,0.0103605389184842,0.0130661425243036,0.075946877224519,0.0145070877644708,0.0060459814369954,0.0347630665444837,0.4881882185187971,0.0,CCOc1ccccc1OCC,3,1.4539730709999998,5843.999996125744
505,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,1,2.817,450.2829101621633
506,0.5959059975571266,0.7692282134639317,0.0241176587026663,0.3166905666450004,0.3917479325186435,0.0111906166149052,0.0103668369097782,0.0151623148752094,0.3490600439637498,0.468742498566558,0.0205244918101572,1.0,0.6876710365231548,0.3576660689686982,0.2203948455505126,0.9522127931089144,0.0,0.4446476745031162,0.0218817909161114,0.0308318529378149,0.8572832752683551,0.0457145389613169,0.0328343364443566,0.137257343090867,0.088255949006193,0.0126552528925477,0.0348579087869242,0.486900380117216,0.2938902835393949,Cc1nn(C)c(=O)c2noc(C)c12,2,2.2532871080000003,1000.0000010573734
507,0.5756619184215037,0.7433302922271884,0.0255230705279201,0.3259573258104746,0.4013580809189805,0.0237243870493498,0.0082127622051062,0.0411684427912904,0.341756506928226,0.4032528569029601,0.0197823962175663,1.0,0.6493562355770981,0.3596919026983469,0.1795809852633806,0.9620337954790272,0.0059863973747327,0.5297546137813378,0.0231569116933962,0.0572634389105794,0.8558506852429801,0.0176028829360802,0.0319576881449848,0.064841172515822,0.0217606316467063,0.0038476390257247,0.0348150306957642,0.4879713052627081,0.2718361515254061,C=CCN1C(=N)CC(=O)N(CC)C1=O,2,1.928800922,2299.9999982999034
508,0.4422719553805996,0.7069632944360839,0.0104119242265286,0.302023265617455,0.4571758178609632,0.0235816948864559,0.0092664276112961,0.0127756549743119,0.3473330985976531,0.3915539083649744,0.1152692888959659,1.0,0.4448694091230672,0.3589330327246789,0.1205254995817738,0.9582954185263582,0.0,0.4099021790826702,0.0094466694204486,0.0302896683678868,0.8565179113901904,0.0,0.0120640284503302,0.0250572868156203,0.1806189509641986,0.0,0.0348393245627857,0.4879542328754433,0.0,CCCCC=CCCC=CCCCCCCOC(C)=O,3,1.572797278,7500.000001186588
509,0.5736081724399924,0.7078499284116955,0.0151744888061917,0.3458002904073699,0.2920513742951754,0.0235816948864559,0.0082326785276873,0.0200253249683341,0.3417163412391122,0.3575475269315448,9.134120781371808e-05,1.0,0.6268826664308753,0.3596581127083442,0.1457362512430959,0.961758707474504,0.0,0.5109010367733684,0.0137677125051633,0.0311036371654511,0.8556542504016125,0.0,0.0182384820794057,0.0182557251738753,,0.0,0.0348070111639118,0.4880093109109343,0.1506976248503435,C=CC(=O)NCOC,1,2.842,165.65175791175196
510,0.4394278236182896,0.7427241287482117,0.008008867950672,0.3302783048354877,0.3605433610111396,0.0126340903972739,0.0123715081937733,0.0052246875684245,0.354820885436922,0.3486009164196093,9.134120781371808e-05,1.0,0.4817984274499101,0.3559647616361576,0.2547111926176263,0.9437627823179175,0.0,0.5724372174036376,0.0072663924857671,0.0,0.7121840388162729,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.0347353901432424,0.4883122274387552,0.0,Oc1ccc2ccccc2c1,2,1.832548075,2119.999997881875
511,0.5769662318901154,0.7544343567142936,0.0161760921633444,0.2916563907358852,0.3731245143960355,0.0118621935246749,0.0660854414854551,0.0059087712177403,0.3253060046755461,0.4091682361783648,9.134120781371808e-05,1.0,0.7234712182118349,0.35723083167253,0.4040060454533428,0.949668528501208,0.0057403656146025,0.5251709465125498,0.0146764605520734,0.0,0.8556475203503525,0.0154168328399009,0.0231182124160751,0.0950079472049856,0.0575264994862477,0.0052359735152472,0.2040105999310906,0.4880211320955236,0.0888870261840061,N#CC(=O)c1cccc(Cl)c1Cl,1,3.314310374,96.99999991264626
512,0.4411929199308011,0.9378632861983738,0.0146162829826401,0.0212426735867348,0.4451266913769178,0.0452961922260398,0.1429066522901002,0.0216241393385331,0.3417634564337282,0.4690130656006794,0.0095658209163945,0.8746493273787714,0.6570995723268998,0.35720103925198,0.2020298209608471,0.826988588698159,0.006668792743928,0.3802321509108184,0.028311273145238,0.1138594016543095,0.8542582311835344,0.0126890169052664,0.0385121341728326,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.1748346630573954,0.4881490972208415,0.0,C=CCc1ccc(OP(=S)(OC)OC)c(OC)c1,1,3.0619121660000004,249.99999979264658
513,0.4395917557760047,0.9367687508330564,0.016017735901344,0.2612952903921423,0.4455513002895818,0.0252681807945478,0.0114442980177138,0.0103867997195363,0.3524254482904676,0.3590675795177447,0.0963203294788042,1.0,0.4605656471975659,0.356877603951907,0.135977674995851,0.9481659093649492,0.0,0.6108920494562424,0.0145327849715342,0.048677497658882,0.7123984180245662,0.0146520146520146,0.011775392765288,0.0954660424640719,0.0479013483916122,0.0045344860777466,0.034744665020218,0.4882607425572016,0.0,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,2,1.85453506,3499.9999985015893
514,0.4414803902268203,0.7407943602933168,0.0140659949721886,0.2773680035802129,0.484690773568911,0.0353011962482369,0.0111313884874835,0.0127756549743119,0.3491385437836011,0.4552304766950665,0.0853616585850415,1.0,0.4962460399375713,0.3571680002176141,0.1796468663834602,0.9495981438332604,0.0,0.4198250890164815,0.0127619834413893,0.0280895348853616,0.8556775743663659,0.0401679140046988,0.019454264233615,0.2674131281850875,0.0781767594009057,0.0217097304282295,0.0348118768244714,0.4879971480903676,0.0,CCCCCCC1=CC(=O)CC(c2ccc3c(c2)OCO3)C1,3,1.7616936930000002,5200.000002950438
515,0.5766090641669666,0.7583993288094606,0.0198262040024545,0.2910920328653734,0.4301028476445677,0.0126340903972739,0.066085560054492,0.0148797296075365,0.3543536918504684,0.3914600731141802,0.0097486974477096,1.0,0.752532782668046,0.357243175481892,0.3171316477843305,0.9497977679021722,0.0,0.4976772729725541,0.0179881826835006,0.0492196822288101,0.7200148028742371,0.0529553742811383,0.0388041992905397,0.1275098454683598,0.0847804887339965,0.0192306504986247,0.2040106031090514,0.4883119208160249,0.2486652840255292,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,2,2.232304753,1499.999999301171
516,0.9965242464980352,0.9380221963627128,0.0234842336546645,0.2565267010974293,0.5436211187999102,0.06788825373661,0.0660279146483282,0.0123403846090867,0.3253531260880833,0.4772237267139464,0.0386450887513343,1.0,0.6852998360961179,0.3572319505376739,0.2582198706246528,0.9499383935903102,0.0402321334759201,0.4115073713201868,0.0213070885939548,0.024338748829441,0.9966195017109066,0.1439039721915758,0.0477040180567805,0.2428193706721668,0.1102021534088252,0.1618105179715937,0.2040017909431493,0.4131881165908252,0.0351456385089622,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.596168666,113.99999999056064
517,0.5769729083972399,0.7121444675482305,0.0197193135256042,0.3558380391007961,0.3204701572930655,0.0,0.0109237095774544,6.257541731269304e-05,0.3253635478601213,0.3405986767875122,9.134120781371808e-05,1.0,0.5570410521950523,0.3572175925946658,0.2528474482101755,0.9500141403989752,0.0,0.5132056972420074,0.0178912016666367,0.024880933399369,0.7230970929884911,0.0125062767852494,0.0115650150394561,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0177827033957162,0.5348761634709116,0.2418777039594894,N#Cc1ccc(N)cc1,1,2.6011015790000003,296.00000023652245
518,0.3458309526856074,0.9375292357181956,0.0,0.2463344548234563,0.4374658440910969,0.0,0.0663141465172233,6.257541731269304e-05,0.3540847136602359,0.3368006530669363,0.0064855813891199,1.0,0.5609979833360207,0.3570387035923747,0.3553416937852209,0.948833774121218,0.0043012248624508,0.6114163694154591,0.0,0.0439456013476431,0.5921546523408169,0.0219780219780219,0.0233033167809224,0.1595779029699106,0.0222338363809502,0.012091962873991,0.2040304967328863,0.7854219358367485,0.0,Clc1ccc(C(Cl)(Cl)c2ccc(Cl)cc2)cc1,1,3.26043911,167.99999996743412
519,0.5897511585608946,0.74133757650066,0.0378629822443041,0.1126804137606015,0.4599576229610085,0.0118621935246749,0.1358733942360439,0.0352819470550353,0.3491537215408029,0.3882428407341314,0.0470873972207573,1.0,0.6898651592446203,0.3604170941414363,0.2005094395246787,0.8450734154025735,0.0,0.524516027918934,0.0444963272929724,0.104489174552847,0.8556561315007823,0.0509557365949921,0.052130442791641,0.1203184219148781,0.0458388997828676,0.0505664175587231,0.1745125520592889,0.4880202848108766,0.3899049477822143,NN=CNc1nc2c(s1)CN(C(=O)NC1CC1)CC2,2,2.544621417,800.0000002108836
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523,0.5760892039280476,0.7521452696696896,0.0144183376551396,0.3091398379307484,0.4181316776917353,0.0,0.0112750249750586,0.0193189926631954,0.634890366555794,0.3183589730222347,0.0285147803335563,1.0,0.5303441805156587,0.3570585862810253,0.1896355861576312,0.9491665150911098,0.0,0.5522599077344408,0.0130816616080889,0.0535126528546587,0.7164794034796738,0.0357385727290172,0.0202059493016051,0.1548776527733022,0.0456588129002588,0.0320458996835133,0.0176899531399073,0.5352395971128586,0.2535596507252234,c1cc2c(c(NC3=NCCN3)c1)CCC2,1,2.621640443,481.0000005373316
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525,0.6044460961084315,0.7570597836580311,0.026924523446624,0.3368240143783566,0.4159633531972324,0.0244962839219488,0.0106866366147031,0.0264160477006697,0.3473612467080423,0.4544520595242547,0.0103079165089854,1.0,0.674404516817238,0.3574503878150338,0.2494133214937693,0.9510910129412274,0.0059250464290919,0.5222040459434135,0.0244284405811677,0.0,0.8556598577669664,0.0344430964754214,0.032208817515415,0.0717977459952981,0.0456588129002588,0.0167151403686828,0.0348385861856717,0.4879527737905843,0.2618624354931143,Cc1c(C(=O)O)nnn1-c1ccccc1,2,2.131834582,1499.9999994022542
526,0.5752877787609461,0.7516596236770338,0.0276054553732259,0.3182466391849192,0.50082802104476,0.0361966807167295,0.0114006363124095,0.0420146180144197,0.3524258177424204,0.3908273607945122,9.134120781371808e-05,1.0,0.5872777211369449,0.3570387111816917,0.2158566607017872,0.9490330114760154,0.0,0.4131039053304327,0.025046245577486,0.1059409365694615,0.8557434642830317,0.0395409613589636,0.0327087566508942,0.2556839631630739,0.0790736641433735,0.0211513120908559,0.03481020797975,0.487998763078423,0.1121266471736182,OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1,3,1.5110106419999998,10001.000004406465
527,0.3445558061065419,0.711622385820905,0.0,0.298136003156868,0.2987411711330998,0.0,0.0660271760595395,6.257541731269304e-05,0.3544878623437216,0.3022193771282547,0.0103079165089854,1.0,0.5014019070201389,0.3572276664251506,0.2428284652221077,0.9498289745862872,0.0,0.6034983422067697,0.0,0.0219728006738215,0.5762269581113022,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017814055915,0.78574576742827,0.0,Cc1ccc(Cl)cc1,2,1.748661739,2258.00000099143
528,0.5764517514043288,0.93542160167199,0.0256418377244205,0.0273573066889938,0.460371932340733,0.0335988353086106,0.6409696073558522,0.0262844179773774,0.3524240978428145,0.7429845139166503,0.0994749157516716,1.0,0.6223997758376723,0.3615484590088386,0.1458501814564816,0.4907930583295182,0.00873915549145,0.4708574368450522,0.0232646683788006,0.0286415843040159,0.8550755361862553,0.0,0.0471111709857956,0.0317488433051956,0.0072535438822354,0.0,0.1399254484184766,0.487782071893779,0.1847734555387889,CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC,2,2.087769605,2462.99999922275
529,0.4422811737367758,0.7260765663362297,0.0227755893822126,0.2934001609257931,0.2406707098182033,0.0371303743192227,0.00536469162033,0.0225914894434716,0.3472496820034602,0.4298596905080059,0.0193148488112453,1.0,0.5845240895729156,0.3623576988404778,0.1437221208032383,0.9745248890571516,0.0119837555257806,0.5868191569834693,0.0206641403710421,0.0,0.8556552963919538,0.0,0.0165734015052177,0.1544508594120319,0.0145070877644708,0.0,0.0348404147589244,0.4879395822730165,0.0,C[C@@H](O)C(=O)O,2,1.4052475830000002,3542.9999971414168
530,0.4401944336659318,0.5126102432777891,0.0153170094419921,0.3019948503252783,0.3929200193696393,0.0360730931208359,0.0066971517452358,0.0386186782718051,0.3524254231372613,0.2922852907300596,0.0576803150518898,1.0,0.4776024322790459,0.3612642045910884,0.0977585104916429,0.9696885581872944,0.0,0.4944978030662128,0.0138970205276485,0.0289035036829259,0.8534051044406183,0.0,0.0188170419989693,0.0498834429455446,0.1653736528461386,0.0,0.0347683983951377,0.4881890574969614,0.0,CCCCCCCOCCOCCO,2,1.841942293,2940.0000025991344
531,0.4423137543665163,0.7362627123353563,0.0215245749124091,0.2777198296990005,0.4467212768751571,0.0363584774466237,0.0112511972466861,0.0171051647851753,0.3472597308430765,0.4034087499420011,0.0569382194592989,1.0,0.5163339811206057,0.357022761717713,0.1900615128184775,0.9489473115502364,0.0117990747112911,0.520829966325963,0.0195291032847829,0.0539789362881981,0.8558233512296114,0.0209656213887604,0.0170999150108589,0.2067961296693549,0.066672298307823,0.0308228741382305,0.0348430908883989,0.4879126586488609,0.0,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,1,3.230106989,145.0000000405988
532,0.5956325437100942,0.7544122005348621,0.0217660682119598,0.2979792846176711,0.4272037898737097,0.0235816948864559,0.0660273016990268,0.0230840173044056,0.3491313557920709,0.4052017871099967,0.0197823962175663,1.0,0.6967305887068466,0.3568253000062388,0.2442502858839472,0.948007113469748,0.0,0.4103313436953926,0.0197482085451051,0.0455362232165648,0.8565187189512595,0.0374905603607981,0.0317439631792295,0.1315157996863941,0.0628104440521866,0.0165625603475369,0.2040017846741276,0.4879541833527715,0.160488987219655,CCOC(=O)Cc1[nH]nc2ccc(Cl)cc12,2,1.696563874,4800.0000027792175
533,0.5758693794363363,0.9405137396759122,0.010206061085928,0.2474318173037728,0.4514562988849729,0.0,0.0112285955393137,0.0101390340728975,0.3538328665215795,0.3340454363255608,0.0701231771308342,1.0,0.4751170418987293,0.3574654755854688,0.165894862687515,0.9512057151568252,0.0,0.5283552434648255,0.0092598911657477,0.0271096853185327,0.7163518369586928,0.0976400975430246,0.0135584376742033,0.1042948137152223,0.0768312661215753,0.0591796880477238,0.0176730639932001,0.5352339506033447,0.1417846739812098,CC1C(C)(C)C2=C(c3ncncc3CC2)C1(C)C,1,2.685501691,499.999999991941
534,0.574046136717685,0.9391421697672284,0.0153486806943922,0.2584896887400256,0.4721668042347926,0.0353011962482369,0.010834988062064,0.0499177060636753,0.3491396431402102,0.3994997487250407,0.0456948776905304,1.0,0.5661907790497063,0.357506939804434,0.194906082289803,0.9513247742101928,0.0,0.4154270241931079,0.0139257556437563,0.1164566109613922,0.856534756612083,0.0766263223615412,0.0265228823424928,0.2169761207355073,0.0525069435678492,0.0437946182760551,0.0348414210384968,0.4879385934453905,0.0713181360656125,COC1C=CC2=CCN3CCC4=C(CC(=O)OC4)C23C1,2,2.729120303,510.0000000602223
535,0.5956306223686954,0.9378604746932132,0.0175142025772481,0.01572297224356,0.453687667083391,0.0223844605761725,0.1437072169738928,0.0290356178455488,0.3515791224274084,0.3761332600475334,0.0635967553368773,0.8984123880958702,0.7536396431748812,0.362273927149327,0.210173144485151,0.8234996176743293,0.0056513233957859,0.5302484718585283,0.0592589931933693,0.0229672035916127,0.8535576095677982,0.0145902112202397,0.0597253380675439,0.0239480232511091,0.017271424783737,0.0257489022073329,0.1749170634807955,0.4882728643570042,0.1335621144570261,CCOP(=S)(OCC)SCc1nnc(SC(C)C)s1,1,3.108,279.58157190435657
536,0.5771298159124993,0.7563406675699822,0.0379777905342544,0.2794747069434248,0.5573451264351046,0.0468780054471241,0.0114339743271904,0.062797524593958,0.349054865706131,0.4558622097111629,0.0376129175121765,1.0,0.6199096814076973,0.356838907749686,0.199192738671016,0.948216396929643,0.0,0.3763003623502323,0.0344569961027998,0.1624290491933432,0.8543679182739495,0.0635297055461697,0.060627198505475,0.295917388607387,0.1367819834045724,0.0342666613345208,0.034797270336304,0.4881327574750477,0.1964694578787438,COc1cc2nc(N3CCCC(N(C)Cc4ccc5c(c4)OCO5)C3)[nH]c(=N)c2cc1OC,2,2.654683725,999.9999999345996
537,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)O/N=C1/C(Cl)C2CC(C#N)C1C2,0,4.104,19.021165236193198
538,0.439978705239529,0.7033547211507698,0.011662938696332,0.2859494085425062,0.2911396765264202,0.0243535917590549,0.0065565986875132,0.0252610819904528,0.3524243310680355,0.285220422084975,0.0205244918101572,1.0,0.4834678753255075,0.3613060544805357,0.0910319000786499,0.9698626918127964,0.0,0.4965879328780282,0.0105817065067078,0.0289035036829259,0.8532392070251656,0.0,0.0120780657150192,0.0169152438915214,0.1548230719241138,0.0,0.0347571075172529,0.4882129248919382,0.0,CC(C)COCCO,1,2.470469295,399.99999967111927
539,0.4422690513001448,0.7078929453652124,0.0104119242265286,0.3424791457382639,0.2924617834393019,0.0235816948864559,0.0086833360661646,0.0127756549743119,0.3491342286184318,0.4114535887983501,0.0205244918101572,1.0,0.5267123638910837,0.3592636083541032,0.1428510199222161,0.9598111792819888,0.0,0.4135992668685292,0.0094466694204486,0.0265811120099755,0.8565191223754514,0.0,0.0120570896884085,0.0243960032341917,0.0239506741958061,0.0,0.0348392512222416,0.4879544252896679,0.0,CC=CC(=O)OCC,2,1.580331833,2999.9999995758467
540,0.5741329759695637,0.9363785387924108,0.0379817494408044,0.1159550036136553,0.4996307841154958,0.0599401723330797,0.1356454506935887,0.0572802464462035,0.3472192553410904,0.4285805710375907,0.0532892726845338,1.0,0.6848121054380013,0.3574631238413531,0.2240067711345193,0.8493478044572439,0.028494342345041,0.3911895157892833,0.043548068461414,0.0207670701090875,0.8560460553400927,0.1366419066225367,0.0508361115632673,0.0978632197424782,0.0989220627280905,0.1427529034332522,0.1745017009023277,0.4878991679867515,0.111114664501003,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,2,2.198206165,2220.00000162319
541,0.4418993773415887,0.7417407674406348,0.0781369385775648,0.2581906496479706,0.4869820900012386,0.1363739194264283,0.0067310893316218,0.1167934149254555,0.3417861571018732,0.3891459787517332,0.0814282801144225,1.0,0.588443396430838,0.3613553248827448,0.1531642193824905,0.9697803690712417,0.0678288543900569,0.519406339724624,0.0708931233275264,0.0,0.8546942237469148,0.0176028829360802,0.0655329803096594,0.0934404354411505,0.1584330961220531,0.0057002059640366,0.0348509242572944,0.4879861243921043,0.0,O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,2,2.268406722,1845.0000015473306
542,0.5740443150567296,0.7304988978245942,0.0116946099487321,0.2647889738194564,0.4392650752874586,0.0235816948864559,0.0109172929206036,0.0370684996153871,0.3491776431993492,0.4186023623228556,0.0280472329272353,1.0,0.5522480377342038,0.3572673797105535,0.1899362402711699,0.9501184976569628,0.0,0.4182647921905515,0.0106104416228156,0.0286317194552897,0.856553434851192,0.0399682450307727,0.0201140737291934,0.1679363804462542,0.0426752498792811,0.0439737757089116,0.0348393135721503,0.4879542280147085,0.081879744541421,O=C(OC1CN2CCC1CC2)c1ccccc1,1,2.966226236,249.9999999286275
543,0.5732472550281382,0.7518559107995869,0.0103010748431283,0.2939934855445458,0.3404179848404486,0.0,0.0661104907195309,6.257541731269304e-05,0.354292941139341,0.3516014305666952,9.134120781371808e-05,1.0,0.6969282502029283,0.3574384248885708,0.3676652342022609,0.9505937957757404,0.0,0.6335068320794893,0.0093460965140712,0.0219728006738215,0.601222549668665,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040193577936928,0.53577656346087,0.1090066219666954,Nc1c(Cl)cc(Cl)cc1Cl,2,1.91307174,2400.0000017089833
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590,0.5895682368559851,0.9349707934160894,0.0103010748431283,0.227255776594562,0.2693948746824149,0.011361178304875,0.2091793570725953,0.0309574701214504,0.3524437865333862,0.380916732796995,9.134120781371808e-05,1.0,0.5679333012844068,0.364028851664034,0.109686806805887,0.9819090864364792,0.0,0.5876012872611394,0.0093460965140712,0.0,0.5718761585647185,0.0,0.018035505093544,0.0832281087273516,0.0406773778846502,0.0,0.5908965414291436,0.5298477349053073,0.3342888025010855,C[N+](C)(N)CCBr,2,1.7203092130000002,3199.9999965367642
591,0.5761349340877111,0.7709941005698971,0.0138126249529879,0.2957422810403267,0.4771205762613129,0.0,0.0660679606451976,0.0097176174564247,0.3490968750474797,0.4347900201864959,0.0205244918101572,1.0,0.6547314070412283,0.3568702055838618,0.2927968549692496,0.9481494796819682,0.0,0.4842537116997822,0.0125321025125267,0.0219728006738215,0.8556887758042705,0.044481690124344,0.0319725601728863,0.188002872482175,0.145717860393964,0.0131926386771424,0.2040105788122924,0.4880198620947451,0.1276128446125752,Cc1cc(Cl)ccc1-n1c(C)nc2cccc(Cl)c2c1=O,2,1.959982593,3500.000000085567
592,0.4413985689183659,0.755398772177557,0.0067578534808685,0.3244015408347007,0.4264196050458324,0.0118621935246749,0.0116994244447327,0.0059087712177403,0.3491644558379836,0.3498098906907695,0.0205244918101572,1.0,0.4585317409137727,0.3567224855057458,0.2276556869592822,0.9474450044691384,0.0,0.5337121579179684,0.0061313553995079,0.048677497658882,0.8556469079117848,0.020597102299143,0.0059329746043822,0.17228093735484,0.0823457121221682,0.0122172715355769,0.0348050519948767,0.4880211586737085,0.0,Cc1cccc(C(=O)c2ccccc2)c1C,2,1.630824604,4920.000002714599
593,0.5737906649159623,0.7412447057689395,0.0384132702547556,0.27331311575375,0.4955390675309028,0.0590255832975868,0.007245956795401,0.0497830336792436,0.3488870455704859,0.452770187482135,0.097052302382659,1.0,0.580632302731612,0.3608364004423809,0.1392607217504033,0.9676108332793246,0.0299028902794012,0.4127220688848911,0.0348521039492824,0.0286317194552897,0.8566937138190873,0.059290472220245,0.0437174124720885,0.0991077136642856,0.115754087992646,0.0268129257846201,0.0348536100465342,0.4878989851650986,0.1040392304369483,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,3,1.534579415,10000.00000939092
594,0.4414131410464916,0.9381467679831356,0.0147667214315406,0.2419720319040688,0.4799087937956816,0.0244962839219488,0.0107857195931174,0.0172412916764642,0.3491186709753866,0.3371422617480843,0.0863783023639023,1.0,0.4654935988307308,0.3575806972846883,0.1635929227750258,0.9516132376402916,0.0,0.53225600308478,0.013397747885275,0.0236892679203112,0.8556409515318789,0.0856592649070359,0.0117698520955079,0.2515949095178064,0.0729140408028952,0.0743237827520928,0.0348063263044241,0.4880126182543779,0.0,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,2,1.912927715,3499.999996455028
595,0.5815759246450665,0.9378629767864072,0.0280409350937271,0.0212428106240486,0.4344431241254303,0.0457574845886798,0.1429066111264615,0.0194138528525794,0.3472894493090044,0.4689699970122923,0.0103079165089854,0.872007946751793,0.7756424154314542,0.3571946820104169,0.2310070791058948,0.8269886067782762,0.0115556003608853,0.4478637742760051,0.0404913704854438,0.1647370327957167,0.9952013465242192,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748346626756962,0.4852853643384495,0.0740584453048208,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,1,2.759805719,481.99999993249446
596,0.5886821205614658,0.7653281542517831,0.0314772659791365,0.3204909184761955,0.500034777807147,0.0235816948864559,0.009344096822811,0.053581434988472,0.3488736164020117,0.479065669748902,0.0205244918101572,1.0,0.6547959718304842,0.3586315989203093,0.2077204309312108,0.9571844131716876,0.006048062309157,0.4332230454406418,0.028559113521668,0.0843731242291121,0.856601601167508,0.0366656784206677,0.0540586251506029,0.1596319363174309,0.054833922041285,0.016627020339818,0.034844141226859,0.4879119466798044,0.2793381443935032,CCN(CC)c1nc2ccccn2c(=O)c1C=NN1CCOC1=O,1,3.517670854,99.99999999756616
597,0.9965229904189428,0.9361513293850025,0.0113541439854312,0.2758473845735611,0.41645424172224,0.032587057488373,0.0660689763011029,0.0101390340728975,0.3530980829281162,0.5009822687741518,0.009205005846731,1.0,0.8128971106114149,0.3573591989816195,0.3763511764602128,0.95050543164875,0.0119117249191058,0.5739200030127252,0.0103015391246565,0.0219728006738215,0.9966163972412988,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040105752206275,0.4131886520665485,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(Cl)cc2[nH]1,0,4.890049085,3.285000002169684
598,0.442253514032396,0.706961265137677,0.0147667214315406,0.2985412269074084,0.4170058132018516,0.0244962839219488,0.0072402235187868,0.0112589689847476,0.3473345118891201,0.393274590061323,0.124001673011956,1.0,0.4455320945244301,0.3609476166096984,0.103669916082806,0.9681385614244064,0.0059250464290919,0.5803213900441475,0.013397747885275,0.0280895348853616,0.8556539492643119,0.0,0.0112373225936458,0.0292889581640469,0.1044780341832055,0.0,0.0348385684172229,0.4879529578231364,0.0,CCCCCCCCCCCCCC(=O)O,3,1.358650462,10000.000000668646
599,0.4400869341843638,0.7120847565690451,0.011662938696332,0.3565449240677985,0.3204701572930655,0.0243535917590549,0.0106867498739657,0.0124118755421647,0.3526843357688706,0.356668556829087,9.134120781371808e-05,1.0,0.5463669036353905,0.3574476800663058,0.2014260702296634,0.9509443091750166,0.0,0.3751487057130395,0.0105817065067078,0.0,0.8535870201262057,0.0125062767852494,0.0120794555789596,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347606862312857,0.4881987545997848,0.0,COc1ccc(O)cc1,2,1.88978826,1599.9999998317944
600,0.5732551158362742,0.7455989499548262,0.0170589283239969,0.2967544679215724,0.3401581854073326,0.0118621935246749,0.0660272135374205,0.006034055035829,0.3473626057639627,0.3734238749350372,9.134120781371808e-05,1.0,0.70237243997147,0.3572622961042202,0.2754888532820065,0.9499553352481712,0.0058633814946676,0.5605286268398806,0.0154774519135791,0.0,0.8556444006189383,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017822814708,0.4880207584003706,0.1065429297733933,NC(=O)c1ccccc1Cl,2,2.071720137,1319.0000008529955
601,0.5751948312898916,0.93778929528424,0.0240582751044161,0.2522815895163894,0.5643501618269403,0.0360730931208359,0.0111407277078643,0.087183667624576,0.3544956538843494,0.4429734119617313,0.1321647153779341,1.0,0.5392207060532684,0.3571305523562251,0.1430191990545987,0.9494768992008024,0.0,0.4600689343337614,0.0218279125734092,0.193928932078654,0.8540292702152676,0.1219020862947978,0.0474646029933921,0.2150225379452454,0.0499320993462478,0.0835361519621582,0.0347842043862167,0.4881583435142903,0.1518971381050557,CC1CN(CCCCCCCC/N=C(\O)Oc2ccc3c(c2)C2(C)CCN(C)C2N3C)CC(C)O1,1,3.939074212,55.99999994341815
602,0.5815850218483167,0.7612027915381744,0.0581127892476098,0.2598961360691826,0.55691117099509,0.0954172766181689,0.0112077842930197,0.0732704262983645,0.3472012238506114,0.4331569397310492,0.0652846051351867,1.0,0.6412592294261503,0.3571115290543858,0.2171650423383643,0.9494241123776056,0.0527197934262941,0.4061919324623732,0.0527253461683518,0.1288775635563681,0.9952026165793058,0.0759551945438249,0.0689816462511054,0.2321496767828999,0.3266418275632965,0.0442816048313095,0.0349701860081248,0.4852814386525643,0.0763108003426951,COC(=O)C1C(C)=NC(C)=C(C(=O)OC2COC3C(O)COC23)C1c1cccc([N+](=O)[O-])c1,2,2.061112111,3999.9999972435535
603,0.4404329617343419,0.9378590293690228,0.0164373799956452,0.0157229690604178,0.4080126493671032,0.0336484466498584,0.1437066238573342,0.0354688993875776,0.3516032023393896,0.3764908406548409,0.0307410671113289,0.90072203583205,0.6733870960084558,0.3637467136978564,0.1683421653445885,0.823500175860039,0.0167443155356305,0.2608997222810301,0.0390510227905389,0.0251673370741379,0.9948838967329076,0.0,0.0452884216270667,0.0939380870851138,0.0024178479607451,0.0,0.1749165934083099,0.4882308741205444,0.0,CCOP(=S)(OCC)SCC[S+]([O-])CC,0,4.918946513,3.5000000029010625
604,0.441417658207931,0.7310631808100988,0.0067578534808685,0.2968197504783945,0.357177034134059,0.0118621935246749,0.0661078423649907,0.0053620662121454,0.347338404379873,0.3728662082777582,9.134120781371808e-05,1.0,0.6719719398590331,0.3572638526701395,0.4154288463937047,0.949822654759292,0.0052035572827264,0.5554236917641925,0.0061313553995079,0.0682843501770841,0.8556413432343506,0.0154168328399009,0.0229901605475962,0.0934203933990183,0.0426752498792811,0.0052359735152472,0.2040193590573862,0.488021206431367,0.0,O=C(Cl)c1cc(Cl)cc(Cl)c1,2,2.421278523,794.0000006677037
605,0.5958567413338811,0.9378581874494496,0.021120766444308,0.0157237144199481,0.4229699580189138,0.0223844605761725,0.1437061439913629,0.0243238970784138,0.3490367868676128,0.4143896807930314,0.0189796279534125,0.8933672028845419,0.8065202250832839,0.3589596952899644,0.2238243730345318,0.8235012003709165,0.0056513233957859,0.4895616898805667,0.043300228084984,0.0887461566428685,0.8557072367962332,0.0161929921688284,0.051874774239126,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.1749161523576625,0.4879999729040654,0.1643673422211387,COP(=S)(OC)SCn1nc(C)ccc1=O,0,4.5056320880000005,8.749999994193551
606,0.4399790494063433,0.5111352619379916,0.011662938696332,0.3019948642943431,0.3490461679268912,0.0243535917590549,0.0066914275763928,0.0252610819904528,0.3524254231748892,0.2850909961130567,0.0576803150518898,1.0,0.4602303681497825,0.361264207273801,0.0921169882914414,0.9696885713155992,0.0,0.4963506941662932,0.0105817065067078,0.0289035036829259,0.8532391846919108,0.0,0.0121867580092098,,,0.0,0.0347571202734139,0.4882129209358024,0.0,CCCCCCCOCCO,2,1.846882162,2279.9999974688944
607,0.9965230852917564,0.9361524147486352,0.0113541439854312,0.2758487553502395,0.4386921848738424,0.032587057488373,0.0117091731103108,0.0101390340728975,0.352995943798975,0.5008374065013115,0.050071307051418,1.0,0.6407236650330715,0.3565306467403938,0.210428863401857,0.94668239419658,0.0119117249191058,0.5512506401686754,0.0103015391246565,0.0,0.9966166633016156,0.0534290731485759,0.0304741703953567,,0.1578272880352551,0.012526341759891,0.0608763077728059,0.4131886022523611,0.1507269510614239,Cc1c(C)c(C)c2[nH]c(C(F)(F)F)nc2c1C,1,3.620825036,57.99999993415724
608,0.5884573048413004,0.7405432187015144,0.0249609057978186,0.2969291782093383,0.4257229831059465,0.0238309007783555,0.0660272860898383,0.0176445706815689,0.3491476019229528,0.4701994998156537,0.0103079165089854,1.0,0.747946171805917,0.3574491083518863,0.2827193295764214,0.95092925397423,0.0059250464290919,0.5337610294932675,0.0226468633824823,0.0,0.8568421014313046,0.0371586135575888,0.0384377662071604,0.0716228082723558,0.057990000852459,0.0152625813097656,0.2040017847120794,0.4876759219009225,0.2365709389826233,CC1=NOC(=O)/C1=N\Nc1ccccc1Cl,1,3.276,125.87239878707699
609,0.577354498480241,0.7276938142682758,0.052012114254043,0.0958203026152273,0.5189858023017719,0.0476618015567111,0.1390233993917896,0.0571628185171535,0.3250770442673686,0.4946416640129088,0.0394734512273189,1.0,0.7860785026708557,0.3622949829015214,0.2349941877000821,0.8362630941639152,0.0120961246183141,0.5007769467568776,0.0835401663044844,0.2642465553507639,0.8572105056624582,0.0,0.0893847419746615,0.0432677926842312,0.0154739299563661,0.0,0.1753686176073954,0.4875996960711444,0.2580112477000391,CC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SCCC#N)SCCC#N,1,3.764007913,80.0000000892517
610,0.4401959797917849,0.7045246922421002,0.0153170094419921,0.2882223284031426,0.3661981848496347,0.0360730931208359,0.0055173679010648,0.037601898605677,0.3524240696800743,0.293514819698594,0.0582294114244296,1.0,0.4904793461839067,0.3624184851790475,0.0983189638066513,0.9750488785424024,0.0060587090966886,0.4945925611116469,0.0138970205276485,0.0289035036829259,0.8534788098085282,0.0,0.0186069132569894,0.0365833955573826,0.0048356959214902,0.0,0.0347684182259286,0.4881890412187949,0.0,CCCOCC(C)OCC(C)O,2,1.984881041,1825.000000471903
611,0.5737775578291464,0.7717592969028633,0.0378075575526039,0.218309486368567,0.4731993217515357,0.0482206709712987,0.420112622507133,0.0232019282217805,0.3468282099857867,0.4308144690552274,0.0301818480500531,1.0,0.7814577407189107,0.3570691892831995,0.3277936120922295,0.8652740144125824,0.0059250464290919,0.5484338655017078,0.0343025448537202,0.1447871653895006,0.856000201075523,0.0162525480881163,0.0534389171660855,0.0443917105824327,0.2035213370740614,0.0034008645583099,0.9999738163064602,0.4879009286849883,0.1170418605031051,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,3,1.952821492,6999.9999979157865
612,0.5956361392584746,0.7648871286845943,0.0188879431501019,0.2635808044889657,0.4892672033081742,0.0,0.0119574761556542,0.0402104015493379,0.354846977450222,0.3435933462905778,0.0454203295042605,1.0,0.5286706772879272,0.3564203421171582,0.2076822990486773,0.9460344435269292,0.0,0.5372112749271512,0.0171369048688062,0.2087591269628456,0.7166798757454798,0.0736315246883448,0.0274479321393197,0.3016309790915481,0.1639683612857411,0.039713351257265,0.018771187529448,0.5276571398465406,0.2348437980440392,CN1CC(c2cc[nH]n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.8638965830000003,399.999999637666
613,0.57607066832616,0.9363422529748346,0.0291969358063302,0.0569247853535252,0.3814743969053622,0.0350948868520415,0.1357080844635989,0.0353536377906829,0.3489940238782872,0.4818312763373708,0.0275291355380874,1.0,0.702477034129665,0.3612133594451597,0.1584515378939541,0.848424557946779,0.0218528805457545,0.261542006795567,0.0264901851619044,0.0308318529378149,0.9948841259662003,0.0,0.0369830629974195,0.0043029156886417,,0.0,0.1745091626793975,0.4876703243996416,0.1830349410860151,CNC(=O)O/N=C/C(C)(C)[S+](C)[O-],0,5.624233672000001,0.49000000012630246
614,0.5761014172464811,0.7372268967151566,0.0281082365050772,0.1191744567595466,0.3956110816447488,0.0356930943030305,0.1356642278475598,0.0499425057755308,0.3488555087804159,0.4820271061039531,9.134120781371808e-05,1.0,0.7377269407819909,0.3635354520284021,0.1760372589829293,0.84903449458535,0.006048062309157,0.4981839163716537,0.0345898960147985,0.0924955588134447,0.8568933305331617,0.0,0.0435649485240346,0.0534359083917674,0.0190096627068851,0.0,0.1745026068927062,0.4876656960513942,0.2593797874044348,CNC(=O)O/N=C(\SC)C(=O)N(C)C,0,4.943031285,2.500000001770454
615,0.5775850404571303,0.4884415295041567,0.0197193135256042,0.6056179368711798,0.0971598494714073,0.0,0.0007611979960006,6.257541731269304e-05,0.3220544867382622,0.3510479696254763,9.134120781371808e-05,1.0,0.5930690893729846,0.3656969596890021,0.1899257877609335,0.9946568773326137,0.0,0.5496064265383667,0.0178912016666367,0.0,0.7230529789259224,0.0,0.0106560359696318,,,0.0,0.0178369159895367,0.5347823481846067,0.6686003013876295,N#CN,2,1.4141580230000002,1620.0000007346237
616,0.9987365352355227,0.9785885824189048,0.0147667214315406,0.232448444631542,0.5394388336922256,0.2308809813483117,0.0071022655951357,0.0653984658523436,0.3471084262695,0.5822013252358904,0.0791186533166875,1.0,0.5366673523882028,0.3609663910048289,0.3244413805163107,0.96814576086333,0.0590844883670259,0.5968856031524739,0.013397747885275,0.0,0.9986854631608744,0.0,0.1183884103509108,0.0887033161588275,0.0615483608011545,0.0,0.0610087694467722,0.4130459810869447,0.0,O=C(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)F,1,3.955154163,56.99999999118543
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619,0.995656348168494,0.7396882494976734,0.030578594192284,0.338875017917397,0.4561242234441313,0.0344440473825803,0.010735670869215,0.0181966705395549,0.3490352315799914,0.3973634136291275,9.134120781371808e-05,1.0,0.7001710088226893,0.3574247465467621,0.2415921642526668,0.9509232831760088,0.0057740895981724,0.4123439163259705,0.0277437546021084,0.1110193028802801,0.9951931110153068,0.025602933929826,0.0372500154152883,0.162705651639516,0.0654057872166478,0.0099191705986397,0.0608287777339496,0.4132595652862443,0.1857220267321333,CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1,2,2.5962082840000003,661.9999996832648
620,0.4435591589182333,0.7660304513103212,0.0267265781191234,0.2794759282390415,0.4928426571440913,0.0354247838441305,0.0118610786632826,0.0110708833688522,0.3472619055179927,0.470900627095588,0.0285147803335563,1.0,0.5337660537786022,0.3565935877322219,0.2485017736450386,0.9466711702666264,0.0114579042147431,0.4070086209415879,0.0242488461054937,0.0539789362881981,0.8580522300697626,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0158040737413835,0.0348874290189132,0.4877584580484942,0.0,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,4.5495007560000005,8.699999997855512
621,0.5740907647508677,0.7539337433380175,0.0150636394227914,0.2702401555854052,0.4036143672463086,0.0,0.1358645234111558,0.0052306613833438,0.3473645185385058,0.339278175841393,9.134120781371808e-05,1.0,0.59696262034516,0.3559567079715185,0.2603972372145938,0.8453266429486167,0.0,0.5700807130785335,0.0251935130475386,0.0484443559421124,0.6040431347051499,0.0220989586662641,0.017922105407786,0.1438053143118113,0.0456588129002588,0.0112819549522427,0.1745121564653324,0.5356561573458813,0.1649048292013252,NC(=S)Nc1cccc2ccccc12,0,4.7038972480000005,3.9999999963583384
622,0.5732455789629147,0.7250460885482722,0.0183099427938003,0.2689906572075005,0.3341591005388823,0.0126340903972739,0.0068785092798446,0.0175027023858419,0.3524253374618813,0.2651082607661199,0.0763446035940456,1.0,0.4860395217727587,0.3610913868196988,0.0852153222341127,0.9688470891705,0.0,0.6919385132297405,0.0166124889998383,0.0264315859727644,0.7113026258805197,0.0,0.0114694641175799,0.0508803414741729,0.0145070877644708,0.0,0.0347353354075017,0.4883122300571857,0.1074059761512391,CCCCC(O)C(N)CC,2,2.421741491,550.0000006161844
623,0.9958092601088018,0.959682963506902,0.0423484233654664,0.2344061850083293,0.5734994380689031,0.1052465722117844,0.0108423922323851,0.0594661857529971,0.3471303676830778,0.4103792486564653,0.1325478797256494,1.0,0.5903282889214558,0.3575751015370403,0.1857366854512265,0.9515813854353786,0.0757573364028831,0.4192845767126296,0.0384224421256801,0.1316471404967074,0.9952912576259868,0.0965913418935704,0.0542885247751188,0.2848566613097131,0.120640751347222,0.0692042518021581,0.0608378418050852,0.4132079073738015,0.0,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.104280499,4000.0000014096545
624,0.5752259285967358,0.7525660375782889,0.0644985055127773,0.1140739496550886,0.5204025513616742,0.0727169548932475,0.1358801162273579,0.0617452443570776,0.3468392368119498,0.4418738800247337,0.0264106974155358,1.0,0.7816800668608589,0.358444317394184,0.2711014037118702,0.8451084562788572,0.0412811437807931,0.5291734086945374,0.0777500404087569,0.0487038047960944,0.8561885910189624,0.0988376951698503,0.0747609034577282,0.1622484246441106,0.175193185190105,0.0980915247921845,0.1745175805970027,0.487863693622527,0.1866020056671561,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,3,1.613242272,10000.000000915352
625,0.5751533244282918,0.7519389170051236,0.0246323165541677,0.2964935534437156,0.4469689382540762,0.0244962839219488,0.0660273800177886,0.0162971983125401,0.3473389685444482,0.4332315011243669,0.0103079165089854,1.0,0.6815683204261057,0.3572023496824769,0.2666203735381294,0.9497249436667986,0.0059250464290919,0.5554974755450741,0.0223487365528636,0.0739634193917233,0.8556594803726597,0.025602933929826,0.0308469342346412,0.1420288473689631,0.0887901075809749,0.0099191705986397,0.2040017854362611,0.4879527819792807,0.1425146848649277,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,1,2.894408653,334.9999999356012
626,0.9965240212332638,0.9361533539639308,0.0262237969872721,0.2754038828317558,0.5144677290817042,0.06788825373661,0.0109862026670245,0.0343796281564013,0.3490859776386174,0.4669029623383259,0.0194215811479027,1.0,0.7386691718128819,0.3572495239439823,0.2554548872926422,0.9501034019811104,0.0175777531536891,0.4113298536225782,0.023792676137282,0.0271096853185327,0.9966191638200106,0.0511720060777569,0.0573229650879303,0.1936632180268063,0.0707766221510598,0.0212463502905193,0.0608763621425584,0.413188134184061,0.1554205652897441,CCOC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.56266275,999.9999990632641
627,0.5890221062054202,0.7106917337773564,0.0150636394227914,0.3612463085987995,0.2985561108916494,0.0,0.0106748168917889,6.257541731269304e-05,0.3527269728762421,0.3046451857405448,9.134120781371808e-05,1.0,0.5477532620785761,0.3574519036224818,0.1837366804905151,0.9510939314209452,0.0,0.6206703697143555,0.0136671395987859,0.024880933399369,0.5864452923437277,0.0063445084526332,0.0119841416770442,0.0392661070671372,,0.0069812980203296,0.0183508838583316,0.5299747414560528,0.2819740178235107,NNc1ccccc1,1,2.75984458,187.99999992889326
628,0.5740780731590742,0.7623642145436483,0.0219956847918604,0.1126440230083582,0.4851295851340969,0.0235816948864559,0.1358737234156281,0.0243448967627124,0.3491472646093433,0.4285457135524606,0.0390971086973582,1.0,0.6174792010692662,0.3572735159757738,0.2100202869464317,0.8450208307457773,0.0,0.4143954627496616,0.0301000341229503,0.1072314926053003,0.8565252678000135,0.0541870744587015,0.0325122029862116,0.1874852169610993,0.0909266895295169,0.0570962416698309,0.1745125532969895,0.4879540729797913,0.1148632154501815,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,2,2.421090915,1200.0000006285584
629,0.5742270157989384,0.7403403149866548,0.0093232249252756,0.260039461691782,0.4527915843289998,0.0118621935246749,0.0078026419682873,0.0480037479751099,0.3491777451138317,0.331220684659322,0.08424322046249,1.0,0.5180448919511333,0.3603332849151378,0.1446059494517705,0.9653225239031148,0.0,0.4972429086717573,0.008458899804242,0.1382161457414701,0.8556511443331469,0.0488016964367689,0.0210059980087598,0.2292576366358821,0.0616756505584493,0.0427169408296477,0.0348051438927284,0.488020755892388,0.1575921155971159,O=C1CCCC2C3CC(CN12)C1CCCCN1C3,2,2.237,1439.1270533154436
630,0.605771600683451,0.7296047089494955,0.0281478255705774,0.3487259513439827,0.3993929781233188,0.012180793724421,0.0106887938164672,0.0243516839953922,0.3473235654288895,0.4248044400433666,9.134120781371808e-05,1.0,0.6952559932403728,0.3574279099321923,0.209966366378284,0.9510187120217816,0.0048868076169572,0.51847313330627,0.0255383344408325,0.1147414704995623,0.9952010093514326,0.0094099417609976,0.0378220506451389,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958624820848,0.485288320420056,0.3559199856278408,CN(C)/N=N/c1ccc([N+](=O)[O-])cc1,2,2.067,1664.316073166663
631,0.9965239560840512,0.9424845742655484,0.0433777390684692,0.0311789323248956,0.5055937379511218,0.0742401026295239,0.1359686277315441,0.0526652555237533,0.3454189541224891,0.453485027107996,0.032750564734397,1.0,0.9331580360957582,0.3574434496639987,0.2670878275635909,0.8462977355952414,0.0427178997330307,0.5390277605004047,0.0544638206928754,0.0559991900119529,0.9966175374909184,0.0309080689853293,0.0861995529652741,0.0965633610463138,0.0628104440521866,0.0131380684921482,0.204001795769235,0.4131880791222323,0.1473935653136068,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0,4.643344089,10.000000006717716
632,0.6042923104370488,0.9410150049574808,0.0211682733229082,0.0247588080082457,0.4383862331407048,0.0237128306735713,0.1365657663464153,0.028393228274937,0.3415924999977934,0.4826796282182156,0.0073150520623366,1.0,0.7293445437609094,0.3567969017396526,0.3041567172608325,0.836212195877701,0.0083573849124949,0.3972205114945126,0.0222158366408649,0.0723364118576339,0.8558454228460654,0.0252848276055164,0.0307330598477731,0.1444141341499461,0.0823457121221682,0.0097704595929938,0.2040283741676443,0.4880210749762041,0.1335132094006223,C=S(=C)(Cl)c1cccc2c1C=CC(=[N+]=[N-])C2=O,2,1.917664665,3199.9999985681166
633,0.5958603680912875,0.7419843237728537,0.02185316415606,0.2852835831555544,0.4967111236589232,0.0118621935246749,0.010981453399159,0.0335978490476557,0.3417583079177907,0.4165039772843837,0.0485715884059391,1.0,0.5767158491540519,0.3572458195835355,0.1939002293326215,0.950044294198808,0.0,0.4886980951425685,0.0198272301144016,0.0816021877400204,0.8558475139245311,0.0225375006214616,0.0330243817688059,0.1798659162166168,0.0365600736479559,0.0106088868825269,0.0348150750569665,0.4879702879812795,0.1665877782575079,C=CCN(C(=O)Cn1nc(C)ccc1=O)C(C)Cc1ccccc1,2,2.279,1711.7233069073252
634,0.5737013084586404,0.7396068341176145,0.0151744888061917,0.3349838901647218,0.3864366309841879,0.0235816948864559,0.0112290769485696,0.0133465268276579,0.3490208285643581,0.4635733635804227,0.0205244918101572,1.0,0.5828220061871573,0.3569803959136832,0.1827685576388846,0.9487162331034776,0.006048062309157,0.4618972271539439,0.0137677125051633,0.0308318529378149,0.8566154371489191,0.0161929921688284,0.018516094171127,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.0348394172475459,0.4879540128421483,0.0888600033695754,CNC(=O)Oc1ccc(C)c(C)c1,1,2.790986052,289.9999998892822
635,0.5740528982673119,0.7375520368278552,0.0080405392030721,0.3336710264080509,0.3999681032158046,0.0118621935246749,0.0111583273620071,0.0242192931670989,0.3491444738784669,0.3622026091507382,0.0307410671113289,1.0,0.5163128600218585,0.3570510391976035,0.1622586726033041,0.9490751861915642,0.0,0.5011758130909869,0.0072951276018749,0.0816021877400204,0.8556555643255254,0.0115556796277628,0.0128637443584397,0.1052370030128349,0.0239506741958061,0.0060459814369954,0.0348051322340829,0.4880208293949581,0.0939725382070047,CCN(CC)C(=O)c1cccc(C)c1,2,1.98323956,1988.0000002048341
636,0.442270470070387,0.706958924747082,0.0104119242265286,0.342675595134001,0.3318543912398896,0.0235816948864559,0.009680072196068,0.0127756549743119,0.347335846848207,0.3920067016871533,0.0205244918101572,1.0,0.5152304521268286,0.3583842023683163,0.1556474179047399,0.9556048944267838,0.0,0.4145526258546569,0.0094466694204486,0.0302896683678868,0.8565171618255396,0.0,0.012045256857791,0.0173136086378748,0.0063365542356283,0.0,0.0348392764592378,0.4879543781252689,0.0,C/C=C/C=C/COC(C)=O,2,1.535,4089.7075367671164
637,0.5736649007108585,0.7462188355483091,0.037839228805004,0.2851747432567509,0.4957858692085121,0.0371303743192227,0.0113406640109875,0.0290818821907274,0.3473192315597891,0.389231378373434,0.0471790688757121,1.0,0.5729439347526463,0.3570532429057974,0.1860224273751886,0.9490398961519568,0.0119220905913562,0.561560483138092,0.0343312799698281,0.0550633054280542,0.8556456250500599,0.0192331943318258,0.0297389156860897,0.2181215745654279,0.0831773331452202,0.0122172715355769,0.0348080474622753,0.4880063080146478,0.0963859362055745,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,2,2.505271657,1025.9999996483918
638,0.4422733679459554,0.9361327085944944,0.0104119242265286,0.2373245442257165,0.4126567728817053,0.0235816948864559,0.0665455664232186,0.0099306746755035,0.3472790725572055,0.3965308709626604,0.0249110648215051,1.0,0.674404516817238,0.3572483822453767,0.2899795370664337,0.9500410893654796,0.0157481720563554,0.4225936064413585,0.0094466694204486,0.0302896683678868,0.8565472670543731,0.0051802694592421,0.0290177538901937,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.2040281826109281,0.4879543277613021,0.0,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,3,1.594878187,6799.999995865493
639,0.5747343438697474,0.7541541410426155,0.0165521882855955,0.2819521881406157,0.4037941448519649,0.0,0.0116421806163827,0.0112084112549104,0.3526114785347405,0.3378767616621777,0.0381721365734523,1.0,0.4960293228111505,0.3566592667550399,0.1738084371775535,0.947205468011438,0.0,0.5667995578183695,0.0150176900558538,0.1012389193833503,0.6064957841629887,0.0340118162426031,0.0125835979007471,0.1533084355052338,0.0456588129002588,0.0206685421606054,0.0175689108061242,0.5354173727878636,0.1691877604048728,CCC(N)Cc1c[nH]c2ccccc12,0,3.58459427,48.99999994763447
640,0.6044481929223833,0.960915743483829,0.0484807696114333,0.0293722712622433,0.4702697979273524,0.0571850000171991,0.1359640295032197,0.0621888659365142,0.3465389103600119,0.4376686103044996,0.0532892726845338,1.0,0.7812107048112907,0.3610610271221356,0.2348384544408285,0.8451081697899961,0.0375956426535791,0.5098775100897216,0.0469962823943534,0.0271096853185327,0.8559512014612277,0.1490278646699482,0.0641574248933553,0.0580850480355278,0.0426752498792811,0.1608242935781373,0.1745494791607962,0.4878743271410478,0.2621306536291773,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,3,1.6816000480000002,6251.000006467941
641,0.5763658571689552,0.7107683315773452,0.0129020764464854,0.3155869824770015,0.2677615743295912,0.0128832962891735,0.0064480794084715,0.0111003665248645,0.3523328423770854,0.2614176587187922,0.0394734512273189,1.0,0.5497830463647148,0.3613359761248293,0.1057015437733154,0.9703670546150244,0.0,0.6215991568785596,0.0117059679244266,0.0,0.7288317186364459,0.0,0.0116971184136157,0.0182557251738753,0.0160333704833553,0.0,0.0347619033407379,0.4877002328019818,0.1635028860497859,CCCC(C)=NO,2,1.950731684,1132.9999990958431
642,0.5772891227068941,0.937422669865964,0.0815693105564242,0.031269456137099,0.5004394080091442,0.0836879647390972,0.1357456379057889,0.0652016766478398,0.3487732932857407,0.5314499448762046,0.0363019469481683,0.7821548198052379,0.7925875433250934,0.3598676393353781,0.2219716633734504,0.8696085247729696,0.0441984928101157,0.5047842325232772,0.0775309351484347,0.0,0.8557247384677509,0.0798784374079294,0.0885416348613836,0.0645093520262892,0.145825207000516,0.0328482966367709,0.1650846322654326,0.4879595823961979,0.2642228342927065,Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,3,1.560129914,10000.999996084212
643,0.588235200532502,0.7585785708821752,0.0233892198974643,0.3204188074697089,0.4667886794961786,0.0471633897729119,0.011209460790623,0.044417835606629,0.3488878166391734,0.4774470684156133,0.0205244918101572,1.0,0.6261547830535111,0.3569952370893466,0.1902499676248321,0.9488617669797952,0.006048062309157,0.4331204366297281,0.0212208832456313,0.0311036371654511,0.8566177843122714,0.0283055187190935,0.0393168375216767,0.1286245068942466,0.0616756505584493,0.0137346120148877,0.0348469727376137,0.48790917997063,0.1392470587655688,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,2,2.175012746,1860.0000006315308
644,0.5751578551757823,0.7288375735103152,0.0051901264870642,0.275381791130793,0.4896962063503366,0.0230189902985977,0.0109823702569633,0.0067413735579888,0.3524355918177275,0.4491046859046952,0.0770866991866365,1.0,0.4715484524793247,0.3572480445307566,0.1565955481641999,0.9500485434466688,0.0,0.5085191453403778,0.0047089671521703,0.0530777646239325,0.8533594708323529,0.0115247779118753,0.0141972389549735,0.1815879406096622,0.0190096627068851,0.0139625960406593,0.0347526035475563,0.4882402973231774,0.0603245036038425,CCCCC(CC)COC(C[n+]1ccccc1)c1ccccc1,1,3.096878048,249.99999986060868
645,0.5760100764069895,0.7264588902805015,0.0495734278192363,0.2846808074920225,0.3658649136885566,0.0244962839219488,0.0062253867107904,0.0300069963975663,0.3468365280688116,0.4130489135470726,0.0279555612722805,1.0,0.6504507444933588,0.3616007217019321,0.1282055047103861,0.971303199052009,0.0119220905913562,0.5840964519284876,0.0449776404877785,0.0286317194552897,0.8556555505969456,0.0,0.0346094488776974,0.0469841897139952,0.0140064392381388,0.0,0.0348385714332378,0.4879526908108292,0.3672320203171609,N=C(N)NCCC[C@H](N)C(=O)O,3,1.161876877,11999.999995255377
646,0.996523146813111,0.9361514204065936,0.0284130723094281,0.2758496309747523,0.4275193390619504,0.044449251013048,0.0109579484557301,0.0161105136914139,0.3472968935857642,0.5008883529233039,0.009205005846731,1.0,0.7892602161227636,0.3571679186412452,0.2829698064059918,0.9498195767875328,0.0177751064137734,0.5594303222745471,0.0257789910382356,0.024338748829441,0.9966170109456504,0.0424963919914811,0.041911529411626,0.0998145112980487,0.0610292439899824,0.0153025948741964,0.0608763109409354,0.4131884941185866,0.2276998324997852,NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.860014057,31.631999982677453
647,0.5737015779461834,0.7399294340230019,0.0188285595518517,0.3405153072607235,0.4124548969960433,0.0353011962482369,0.0115021713103293,0.0200253249683341,0.3252510234583299,0.4641845359505072,9.134120781371808e-05,1.0,0.6197311679093069,0.3565895617163307,0.2267495207189824,0.9468220822753372,0.006048062309157,0.3988324304460092,0.017083026526104,0.0308318529378149,0.8566384135850212,0.0103605389184842,0.0252367588593617,0.0848723408583708,0.0239506741958061,0.0060459814369954,0.0348415505827243,0.4879387550059154,0.0770993974899253,C#CCOc1ccccc1OC(=O)NC,1,3.534053619,59.99999999552385
648,0.5750584055457606,0.7078144837297742,0.0195292860112037,0.3029859061112046,0.3323938275555202,0.0247454898138484,0.006697072938651,0.0112979892194143,0.3490253980298959,0.3501419438827609,0.0576803150518898,1.0,0.5586734938771327,0.3612488343507022,0.1104729819826971,0.9695872252750728,0.0,0.5592747421680113,0.0177187909699897,0.0280895348853616,0.8556416793156666,0.0,0.0174839263448277,0.0247752386431558,,0.0,0.0348082803503929,0.4876901601705624,0.1151198726960684,CCCCCCC(=O)NO,2,1.65682262,3200.000000151992
649,0.576409049227874,0.7153205010908131,0.0254438923969199,0.3204295680598302,0.3852452557020065,0.011719501361781,0.0075880532079386,0.0426358463538409,0.3529471719760025,0.3788602925234919,9.134120781371808e-05,1.0,0.6217459146359026,0.3601852043085379,0.1548146678307803,0.964715455546035,0.0,0.399640414033523,0.0230850739031267,0.0822802870857886,0.8536062197014445,0.0125062767852494,0.0324344029748825,0.0416081845255553,0.0072535438822354,0.0036275888621972,0.0347526795598567,0.4882401225862166,0.372779334025934,CN(C)CCOc1ccnc(N)n1,2,2.084521466,1500.0000013569534
650,0.5736944375732518,0.9377039997000768,0.0994675270690235,0.2476930693604256,0.5602845511635012,0.1732189094198633,0.007456832539522,0.164526783600818,0.3524456098800075,0.3930561225968298,0.1451272301678777,1.0,0.6096540523587433,0.3607227035069248,0.1482478681882966,0.966759215968824,0.1038049380942577,0.5183637341088274,0.0902462240261488,0.0,0.8544515455410707,0.0844631102735957,0.0920287927144036,0.071746909723495,0.335794878788006,0.0391629173564782,0.0348722852575164,0.4880998795011689,0.0349514953508743,CNC1C(OC2C(OC3C(O)C(O)C(O)C(O)C3O)OC(C)C2(O)CO)OC(CO)C(O)C1O,2,2.302315341,2499.9999975063934
651,0.4428137739722655,0.9378591854120734,0.0177200657178487,0.0307410304240894,0.3964136346762675,0.0448711045117825,0.1357304856820164,0.0193641792178506,0.351567034352175,0.5700129132379743,0.0103079165089854,0.8344451895249523,0.788379407873348,0.3607258308683828,0.2447925513268249,0.8698221371053391,0.007764696462892,0.4680228822468374,0.0196009410750525,0.0257235867297421,0.8550530244267355,0.0,0.0497640902806098,0.0147543903051721,,0.0,0.2040224615302824,0.4881070939594849,0.0,CCOP(=O)(OC=C(Cl)Cl)OCCCl,0,4.75354476,4.999999995749913
652,0.3459284486269689,0.7477418571780463,0.0,0.282762814501782,0.269368765127937,0.0,0.0663338046499605,0.0060065829364983,0.3524582555571431,0.337380920831937,9.134120781371808e-05,1.0,0.5964067070658907,0.3599832431161588,0.4500335123598875,0.9621372561456336,0.0,0.6839677165618061,0.0,0.0,0.5978658326808041,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.2040305265328887,0.7898066790463483,0.0,ClCC(Cl)=C(Cl)Cl,1,2.710868959,350.0000002785339
653,0.574715021377272,0.9389185634300784,0.021120766444308,0.2646394189300614,0.4774304569570935,0.0252681807945478,0.0115607810160253,0.0154250290473288,0.3547093786987944,0.3751329445148751,0.0083561779174827,1.0,0.5461543164739002,0.3569374859046953,0.2504612965314706,0.9485268854398292,0.0055595223406923,0.5464796528127784,0.0191627305544081,0.0271096853185327,0.7153883470211743,0.0199615008893156,0.0186483043327621,0.2121601581679103,0.0426752498792811,0.0186457931240518,0.0347446978877289,0.4882608160534869,0.0604541721517241,Oc1cccnc1C(O)(c1ccccc1)c1ccccc1,2,2.141955894,1999.999999816956
654,0.3473781968416218,0.9364975796629328,0.0,0.2412427397110531,0.4001033478792307,0.0,0.0666637599337663,6.257541731269304e-05,0.3524263062746448,0.3457051929931618,0.0112837732283332,1.0,0.5964067070658907,0.3571042193318485,0.440192012593592,0.9492490455623964,0.0075288330611496,0.6144004211613232,0.0,0.048677497658882,0.5872737177850064,0.0073260073260073,0.0336642077187763,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040545393103244,0.7855553824846155,0.0,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,2,1.990169522,3200.0000031188515
655,0.6024061819057904,0.7358971206386484,0.0451434113897741,0.2900094232035271,0.4531900892073287,0.0359051807737709,0.0106948710824806,0.0300891450097819,0.34685064081017,0.4271720895744376,0.0192231771562905,1.0,0.7103135203946972,0.3574279067473427,0.2271578901551323,0.951018709314918,0.0224875988884917,0.5243413969035277,0.040958316122196,0.0839096175617474,0.9952014958058156,0.0094099417609976,0.0491058966126833,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0349611446836947,0.4852861225674418,0.2607994554216428,CNC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O,2,1.87793216,3499.999999118998
656,0.9965235865386975,0.9389664613147554,0.014184762168689,0.2668187269535914,0.4954866696345756,0.045221147885647,0.01159817678311,0.0293090664417496,0.3532674388738215,0.4642563111426937,0.0176527190877151,1.0,0.6686287485875737,0.3568639536654573,0.2624035803106065,0.9481767703922084,0.0173352449453547,0.5062976332960207,0.0128697401267936,0.1016479659436128,0.9966176199967606,0.0900718056378101,0.0372258238266516,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.0608763371839835,0.4131883995618011,0.1172840561845865,OC1(c2ccc(C(F)(F)F)cc2)c2ccccc2C2=NCCN21,1,2.955059204,353.00000031467766
657,0.5744905489395802,0.93564179009344,0.0104119242265286,0.2533403555466245,0.4893232247271547,0.0346731887198399,0.0084945248762443,0.0437714691748476,0.349118987865803,0.4005205889364679,0.1065369047799759,1.0,0.4721879514392226,0.3601211511041809,0.1128572883093767,0.9640191611699904,0.0,0.4176473401285159,0.0094466694204486,0.0,0.8565204697478789,0.0169186892070219,0.020089043037489,0.2038722964288566,0.0615483608011545,0.036275888621973,0.034839328337156,0.4879541319438308,0.0614359150308376,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,2,2.6191589090000003,779.9999997367115
658,0.577032949787945,0.7200391117161853,0.0226172331202121,0.2992877320697569,0.3573239809218909,0.023439002723562,0.0660244608962495,0.0295516393481703,0.3524455969925595,0.432701090872482,9.134120781371808e-05,1.0,0.8163295027929817,0.3659815134453357,0.2486170237600556,0.9949600020429435,0.0,0.4086784056107526,0.020520464790503,0.0,0.8537784591948018,0.0144410045370474,0.0383483823991925,,0.0217606316467063,0.0024334605870882,0.2040017829355366,0.4881713304255415,0.3415631366759721,COc1nc(Cl)nc(OC)n1,2,2.304943424,870.0000009409376
659,0.5735995282864195,0.9352010673961676,0.0127714325303351,0.2649369408253225,0.4112681605786503,0.0126340903972739,0.0109675412304659,0.0236103088956472,0.3528043639024047,0.2860678522701657,0.0573956441768839,1.0,0.4954698727073697,0.3572397076674358,0.1397227458528454,0.9500147981996064,0.0,0.6013325180884617,0.0115874355704818,0.0528631719455289,0.7113022292741877,0.0063445084526332,0.0120969113889765,0.0627364584610337,0.0029014175528941,0.0069812980203296,0.0347353522472338,0.4883121884067033,0.0813820915551788,CC(O)CNC(C)(C)Cc1ccccc1,1,2.7725668710000004,350.00000029322746
660,0.6089630231240342,0.7643908953602576,0.0545299788198499,0.3098337523867042,0.5574956854897407,0.0126340903972739,0.0119574146963915,0.0458685039052206,0.3490665475851623,0.4346660351326236,0.0484803835295788,1.0,0.6364253200590511,0.3565302554305651,0.2398769599318852,0.9465553059751018,0.0,0.4993725626496765,0.0494746861586537,0.0767670325442437,0.8556899660307922,0.0693912932136531,0.0665073868467132,0.3594666974346714,0.1566775071948538,0.0262479063671882,0.0348067448302313,0.4880111344695415,0.3123403685737789,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(CO)[nH]n12,1,3.168775335,300.00000016158543
661,0.5742299847468348,0.9365908258154771,0.0197034778994041,0.2518693339771864,0.4747219886832585,0.0362157852837298,0.0110391494186652,0.0494177997402391,0.3491213608636205,0.4084745755281498,0.0549864808677962,1.0,0.5400129141848811,0.3572037625616611,0.1590658463232071,0.9498300475567564,0.0114335506228915,0.4127244292301268,0.0178768341085828,0.0286317194552897,0.8565211329754675,0.0188507852378826,0.0250076249587208,0.1482607961121859,0.0345428495674741,0.0348565215015128,0.0348409350708749,0.487941877657155,0.059147671615325,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,2,1.862416143,3999.9999958402586
662,0.5736000071387004,0.9349737161044258,0.0164255032759951,0.2695865311897537,0.4428963636609099,0.0243535917590549,0.0660273669371556,0.0302891070363233,0.3530190938347444,0.3543093050806805,0.0581377397694748,1.0,0.5793282478939472,0.3572164332296648,0.1601062881974761,0.9497388861537596,0.0060587090966886,0.385300037666173,0.0149027495914225,0.0528631719455289,0.8536011012239468,0.0161929921688284,0.0248578230474487,0.1124406476432928,0.0326348087563877,0.0052359735152472,0.2040017853848898,0.4882128413222176,0.0673155513968558,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,2,2.719900518,518.0000000938065
663,0.574675698623748,0.9363369668010189,0.0,0.2520965998777656,0.474265212276434,0.011091493833384,0.0114719159427004,0.0315667794509124,0.3525270109141867,0.3580245535610265,0.0476466162820331,1.0,0.4300529235552029,0.3569764811088233,0.1576464401936662,0.9487261997006524,0.0,0.5175179308747306,0.0,0.0539789362881981,0.5774955225604971,0.0103605389184842,0.0071564101648109,0.2171945761841615,0.0479013483916122,0.0139625960406593,0.0175633963315746,0.5354331511617308,0.0641457775893666,CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1,2,2.450943117,999.9999992340797
664,0.5742758744200624,0.7521903070498682,0.002565371444407,0.1187544574877296,0.5090179902668254,0.0,0.1356956938803744,0.0378036697172395,0.352683080609954,0.3335659185203235,0.0685756532530111,1.0,0.5413044081167562,0.3574195938378834,0.2041608888971892,0.8489329512724791,0.0,0.494163647819102,0.0205025053429356,0.1193129584827063,0.7138283176325754,0.0479279837951044,0.0280177481576679,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.1745110599257814,0.5355252301219786,0.1108183205975835,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,2,2.5710671,994.9999992643288
665,0.4426184479718327,0.9676049014986482,0.0535600467150972,0.0268293943877564,0.3553408670616852,0.083650194986638,0.1359302423184488,0.0301499526659652,0.3486915339548619,0.507463355695936,0.0178086601472241,0.5245111879720479,0.6780302707884799,0.3637207154313038,0.1861055806434094,0.8662150486479633,0.0201244270086397,0.5812622985962927,0.0556419604532964,0.0,0.8538456585798868,0.0,0.0525910363575194,0.0182557251738753,,0.0,0.16509720283951,0.4879983736660195,0.0,CC(O)(P(=O)(O)O)P(=O)(O)O,2,2.597920795,520.0000001157081
666,0.4405515428382189,0.7203387333844645,0.0269799481383241,0.2836370910399876,0.4235014602756215,0.0604266848798909,0.0107012868826167,0.044289180255981,0.3524308453560159,0.3900898293106076,0.0090982735100735,1.0,0.5642680370802058,0.3574374705232237,0.1697880288118106,0.9508628574604252,0.0060587090966886,0.3752548065779542,0.0244787270343564,0.0796166469358987,0.8539278558934439,0.0126890169052664,0.0307097678732027,0.1143027590605116,0.0299713482818298,0.0052359735152472,0.0347879304969889,0.4881716524209465,0.0,COc1cc(OC)cc(OCC(O)CO)c1,2,2.036180075,2100.000000184062
667,0.4395916771191768,0.7528850241188031,0.016017735901344,0.319168845065893,0.4561529396204152,0.0252681807945478,0.0118331882414339,0.0103867997195363,0.3542811874544636,0.3387040456601999,0.0504321221210816,1.0,0.481660402953753,0.3566797938822307,0.1898604895382414,0.9472370225876438,0.0,0.5893736749083675,0.0145327849715342,0.0,0.7124186006529472,0.0362110552496854,0.0116381945490663,0.1958811211944211,0.1256954949941451,0.0090689721554932,0.0347446692741882,0.4882607460758712,0.0,Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O,2,1.86463274,3501.000001578057
668,0.5736797029689875,0.9365875779060436,0.029830360854332,0.2648187744899004,0.4882313073053017,0.0244962839219488,0.0116356859024769,0.0244281598726796,0.3490396498317597,0.3411153942732645,0.0963203294788042,1.0,0.519086876270867,0.3567215717456758,0.1363866035543945,0.9474392678909012,0.0,0.5496074839684708,0.0270648874840609,0.085352973795941,0.8556424600882652,0.0132215227408378,0.0239099647068724,0.1279312997113219,0.0573109837035973,0.0045344860777466,0.0348064252174079,0.488012198808355,0.0995520677282455,CC(C)(C)c1cc(CCC(=O)NCCN)cc(C(C)(C)C)c1O,2,2.312672268,1560.0000005868033
669,0.4426406938910976,0.9378569248122298,0.0244779191987173,0.0244095044850975,0.3820220915044258,0.0572605691101522,0.1391437445101965,0.0329655045716465,0.3490910659674452,0.4600164953673079,0.0103079165089854,0.8562454352814747,0.704221146945595,0.3637352732789748,0.1737900443869172,0.8419624916777139,0.0126722735438417,0.4107950823223989,0.0348197769436611,0.0622072743309023,0.8565875446005645,0.0,0.0440181950649037,0.0182557251738753,0.0274887336643547,0.0,0.1745771071745705,0.4878967949992582,0.0,CCOC(=O)CSP(=O)(OC)OC,1,2.772866329,385.00000018550685
670,0.5760725881798978,0.7316217552798188,0.0200676973020051,0.119173242337543,0.4231472734026563,0.0238309007783555,0.1356642774891451,0.0247690083596165,0.34901592409634,0.4819021034440774,9.134120781371808e-05,1.0,0.7665049674143455,0.357260830686476,0.2510042022735488,0.8490330000294771,0.006048062309157,0.5461192728135147,0.0272947684129235,0.0771434024410775,0.8568398290424117,0.0115556796277628,0.0372466620058388,0.090748093934562,0.0274887336643547,0.0060459814369954,0.2040017869273055,0.4876758861389657,0.1504450932472251,CNC(=O)O/N=C(\SC)c1ccc(Cl)cc1,2,2.587,669.6483275375591
671,0.4399530806542324,0.7250394533602192,0.032035471802688,0.2698552128262469,0.2941487800783422,0.0505363615890956,0.0058093477013206,0.0464094369183364,0.3524213741348447,0.3358852839068975,0.0181052058123334,1.0,0.5593975438860522,0.3619821892047402,0.1119580919120565,0.9729071325577366,0.025233209898747,0.6915382468241849,0.0290655699430685,0.0,0.7117154888547471,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.0347639057988352,0.4882578528646732,0.0,OCC(O)C(O)CO,3,1.086743368,10001.00000805436
672,0.595900334410931,0.7648993231184016,0.0145885706367901,0.2635807738429808,0.4968867587392652,0.0,0.0119587570780543,0.0397889849328651,0.3545115704288999,0.3435405457891468,0.0454203295042605,1.0,0.5223070940848068,0.3564203418964119,0.2001547741884276,0.9460344427018618,0.0,0.4692682461926591,0.0132361128571685,0.2395909799006606,0.7341542277234063,0.0777119903069081,0.0277985681697551,0.3016309790915481,0.1639683612857411,0.0464741107104648,0.0187962000507064,0.5275951236946834,0.2275027947346173,CN1CC(c2ccn(C)n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.8842471960000005,399.99999960779917
673,0.5886687862622326,0.7447403906408298,0.0196916011797541,0.28789815109459,0.4162435215102716,0.0237243870493498,0.0106855832795361,0.0181624975932873,0.3418351485896728,0.4005906032884969,0.0103079165089854,1.0,0.6363265782434829,0.3574514837483691,0.2431888721327089,0.9510930633944926,0.0058740282821991,0.5368365037407146,0.0178660584400423,0.0,0.8556814378223477,0.0431742012384725,0.0257628170400148,0.098904941635546,0.0479013483916122,0.0225987318937885,0.0348148112799226,0.4879713573272189,0.177053063064771,CC1=NN(c2ccccc2)C(=O)C1C=O,2,2.45089605,716.0000000806269
674,0.9956564500797817,0.740066048476399,0.0353411587719471,0.330256712325675,0.4816703927402134,0.0344440473825803,0.0109346428772492,0.0179391681201931,0.3491176184693412,0.4640561314623185,0.0199652727488814,1.0,0.6798510688307388,0.3572656825972773,0.2114994830684565,0.9501411308661868,0.006048062309157,0.4287891475569846,0.0320647976868231,0.0286317194552897,0.9951927102610124,0.0269472813222968,0.0442151014304242,0.1650500067839369,0.0524684198321776,0.0101017490821426,0.0608287821431923,0.4132595313535002,0.223884183118782,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,2,2.263229543,1659.9999986581918
675,0.5748380656747789,0.7058326074674958,0.002565371444407,0.3392769294309015,0.2680811909648863,0.0,0.0004472594135646,0.0452078911730665,0.3524415397288256,0.2153798951615274,9.134120781371808e-05,1.0,0.4699584163579938,0.3668389251391008,0.0722974045559172,0.9983474576037232,0.0,0.5305102090049252,0.0023275444047341,0.0291739040252177,0.7123991841112013,0.0,0.0130315810489185,0.0310694430434283,,0.0,0.0175733169549676,0.5354820058064083,0.3504218792735277,CN(C)CN(C)C,2,1.761396882,1770.000001027734
676,0.4395947088695235,0.7641644379550396,0.016017735901344,0.2896565607539614,0.4742887920412406,0.0252681807945478,0.066242637139768,0.0103867997195363,0.3543328266472299,0.3829435480410822,0.0095658209163945,1.0,0.6820414155720665,0.3570197268152703,0.4097552274871901,0.9485145831145756,0.0,0.6227161381571935,0.0145327849715342,0.0767670325442437,0.7124214375095259,0.0375417493812017,0.0468237007768363,0.1410182076845456,0.2340464052883069,0.0078539602728708,0.2040457591418349,0.4882607461057859,0.0,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,1,3.837290847,59.184000012491055
677,0.4422696832477708,0.7268620857452796,0.0104119242265286,0.283674998917451,0.3806334723230264,0.0235816948864559,0.0069467407364036,0.0127756549743119,0.3491043932664703,0.3922471860713991,0.0781134656542333,1.0,0.4605344185908996,0.3610189837088842,0.105958613495402,0.9683180483981954,0.0,0.4104816329896505,0.0094466694204486,0.0,0.8565194451022637,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392735946264,0.4879543509409871,0.0,CCCCCCOC(=O)C(C)CC,3,1.395139936,7499.999992486637
678,0.5741391027183089,0.9389421745955556,0.0197034778994041,0.113931412714907,0.5215668322010719,0.0362157852837298,0.1359150763877635,0.0417222219334349,0.3491116557700169,0.4474150171548157,0.0935247009510197,1.0,0.601759678464735,0.3587665634647026,0.2001691014571999,0.8449925737261857,0.0114845687697843,0.415967351592704,0.0381638260807097,0.0809527068308906,0.856555013950867,0.0602447416677475,0.0391588525907474,0.203088763046191,0.0674736962505727,0.0431288562952444,0.1745215315583489,0.4879404126965202,0.0499848466164431,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,2,2.535464408,1182.000000807203
679,0.574584769673385,0.9377208932258118,0.0233813020843642,0.2432539861725086,0.5017977053773878,0.0590267804788949,0.0110076959366088,0.0669364164157317,0.3491285086599561,0.4113282188078346,0.082840578243527,1.0,0.5554596350807348,0.3572155336277921,0.1720537622033494,0.9498888782642102,0.0058740282821991,0.4135831371481905,0.0212136994666043,0.0561790697707233,0.8565670959004682,0.1862842022452843,0.0328393696852628,0.2317738741967887,0.1401111639669332,0.1589615326860063,0.0348432871127145,0.4879313030749346,0.060038217223709,CC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.169504627,2250.0000002583643
680,0.5753309836379372,0.7288300505154633,0.007668401987371,0.1140293843635746,0.4471041000114912,0.0,0.1358735688229082,0.0375348152282417,0.3530550143870308,0.3225321544317085,0.0097486974477096,1.0,0.5685291446011804,0.3586793407175478,0.1894231470537129,0.845033928082984,0.0,0.4920169017809362,0.0171009859736714,0.1057094584685433,0.7164871311391154,0.0103605389184842,0.027500297476491,0.0957252122528277,0.0048356959214902,0.023545634504516,0.1745125501786886,0.535346363410362,0.2178008582321899,CN(C)CCN(Cc1cccs1)c1ccccn1,1,3.1162656189999995,199.9999999826593
681,0.609031382248509,0.7395664027917395,0.0326688968506898,0.1183319286002197,0.4349101253687102,0.0109284999221816,0.1356842639014981,0.0424290967653382,0.3545015983190537,0.3744411535427756,0.0350977956233512,1.0,0.7572223881935392,0.3627461307927151,0.2286748127246002,0.8493124591963853,0.0,0.4230777511138657,0.0478152332034266,0.1114561954539778,0.8557459944008509,0.0250125535704988,0.0601979570818149,0.0336816107903953,0.0095048313534425,0.0195688058078181,0.174510581556252,0.4880121823307469,0.4442089386345365,Cc1nnc(SCCCSc2nnnn2C)o1,1,2.736171727,499.9999995474474
682,0.5742155274434795,0.7153626373917892,0.0162829826401947,0.2980571876843093,0.3985792117928707,0.0118621935246749,0.0660272656056084,0.0127753351967872,0.3491310751946099,0.3872203384285788,0.0199652727488814,1.0,0.6502933729760833,0.3572710996112674,0.2018982473623713,0.950038729429322,0.0,0.579876409671479,0.0147734415689373,0.0792362395844009,0.8556462853995648,0.0125062767852494,0.0246377482849086,0.0966054055831757,0.0140064392381388,0.0060459814369954,0.2040017838284584,0.4880204983430855,0.1745948998982823,CCNC(=O)NCc1cccc(Cl)c1,2,1.72566666,4000.0000028936925
683,0.5959614846280166,0.9368252860642888,0.0246679467131178,0.266602842561458,0.4955801287122841,0.0343675026457437,0.066027435565025,0.0278369569070141,0.3526826964472281,0.3995997315663269,0.046986069655661,1.0,0.6856508690341393,0.3567624107344812,0.2397515472330931,0.9475553934017334,0.0057442031551818,0.3764594505349266,0.0223810635584849,0.0455362232165648,0.8558068039540078,0.0749400286151839,0.0471142655795045,0.1750399678063911,0.0491289163391381,0.0346100408244267,0.2040017874505386,0.4879883605106774,0.1685880865725938,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1,2,2.523453805,999.9999990240557
684,0.5762137886248542,0.7400086952207836,0.017466695698648,0.2639348767977238,0.4156550424264426,0.0235816948864559,0.007864728700578,0.022430697013424,0.3491447069640072,0.3962354479880142,0.0292568759261472,1.0,0.597425577273263,0.3601754949192663,0.1686063538068814,0.9644607818594554,0.0,0.4110875064134687,0.0158474165334674,0.1087404914951915,0.8565205538443784,0.0371838447029557,0.0261457943582158,0.1124406476432928,0.0456588129002588,0.0314700870800331,0.0348392963780463,0.4879541745348049,0.1710864051953964,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,2,2.359089572,911.0000008906779
685,0.441511224759892,0.937854760665345,0.0104119242265286,0.023191746012254,0.295765875021368,0.02248664393561,0.1391805949933038,0.0198026095401539,0.3512769620635886,0.3698119244789183,0.0103079165089854,0.8972965341991952,0.6697800034627912,0.3637782687999171,0.1470460897063677,0.8414229887923427,0.0065219749053461,0.5192119394912631,0.0220577935022718,0.0580604967142364,0.8541502816122011,0.0,0.0249935321314537,0.1711327407259834,0.0654095241471157,0.0,0.1745779970274284,0.4881448133551859,0.0,CCP(=O)(OC)SC,0,4.268924597,8.30000000007656
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712,0.5766550936337465,0.7555878309551205,0.0371385023456521,0.2789211811909449,0.5452660796539222,0.0353011962482369,0.011417747631203,0.0619021204559028,0.3491046014403185,0.4104496808863722,0.0279555612722805,1.0,0.6112273146928042,0.3568686637253626,0.203018298523966,0.9483043923730158,0.0,0.3763017857918533,0.0336955155259423,0.1889679315053095,0.8556890083575184,0.0414307468799056,0.0528994417572886,0.2575785266445214,0.1245628390927531,0.0282860669949019,0.0348097219340699,0.4880023925103066,0.2086024091736451,COc1cc2nc(N3CCC(N(C)C(=O)c4ccccc4)CC3)nc(N)c2cc1OC,2,2.624798609,1000.0000007234306
713,0.5743380420081821,0.7511281702953325,0.010574239395079,0.1176276580244004,0.5079646300037843,0.0126340903972739,0.1356456132047951,0.0491361901759634,0.3524261671894932,0.323793506768487,0.0526750393421753,1.0,0.5494907330813953,0.3572417855140519,0.1824057539756824,0.8493039862414181,0.0,0.4809999105433078,0.018681417359602,0.050048270473507,0.7131296957807882,0.0276542397875214,0.026891122580105,0.2644421599161915,0.1042513645624048,0.0229618407032249,0.1745017008838894,0.4883120690684209,0.107269159913149,CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1,2,2.649012183,799.9999994657757
714,0.5760772022189722,0.728730056650281,0.0321384033729883,0.3424649729845937,0.3988965195114858,0.0354438884111308,0.0075923025198921,0.0288235932484132,0.348511114702836,0.4999042264308199,0.0103079165089854,1.0,0.7116424065579968,0.3601665574271167,0.2234463829082364,0.9647599990493506,0.0117884279237596,0.4192205677820086,0.0291589590704189,0.0271096853185327,0.856677855357727,0.0063445084526332,0.0379702364710446,0.0512896966439842,0.0239506741958061,0.0041887788121977,0.0348455721665471,0.4879060579349126,0.2689182184341159,CCOC(=O)C(=O)Nc1ccncn1,2,2.086310881,1599.9999992346764
715,0.595751213689103,0.7611262836436066,0.0170510105108968,0.2980227330113629,0.4875023446729029,0.0,0.0660274584856196,0.0207616073826925,0.3545015620866377,0.355771442479289,0.0199652727488814,1.0,0.6004712534352521,0.3569982792516689,0.2801802580703683,0.948850159456735,0.0,0.506813095919603,0.0154702681345521,0.0706502983327036,0.7354565129877301,0.045710881472395,0.0338744248863836,0.2494523976472142,0.1190170486452321,0.0229590862626024,0.2040017868786327,0.5276570872381352,0.23928619202802,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2,2.213635921,1887.999999490884
716,0.5776636082430013,0.9412361754551016,0.0639363407826758,0.0315730479565926,0.5238462143949736,0.0679899123434873,0.1359127820200975,0.0568081055873545,0.3467587792338942,0.4498519392170828,0.0175316273635084,1.0,0.7573593153374283,0.3572646711322874,0.2274106381803937,0.8463978780361207,0.0267196045658405,0.4097525487167274,0.0610190190549738,0.0308318529378149,0.8566966615524367,0.0205816928700256,0.08343281990456,0.0990568290826948,0.079828248546726,0.0084794420240837,0.1745499624420462,0.4878709305621372,0.2693086119784903,CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1,3,1.817270552,6250.999995456975
717,0.5748978530056685,0.7681959193321001,0.0260179338466715,0.2978273450128695,0.5176515869058463,0.0,0.0660681806138345,0.0101390340728975,0.3488589841276324,0.4339023418489638,9.134120781371808e-05,1.0,0.6544446144259632,0.3558360505690811,0.3475458590187932,0.9431981826813244,0.0,0.5111316692619393,0.0236058978825811,0.186467742617236,0.8558479641039892,0.0704100782849814,0.0377538797879779,0.3411458660919954,0.2818150220488539,0.021808162224861,0.2040105828005139,0.4879712213410705,0.1010301191308224,O=c1c2cc(Cl)ccc2[nH]c2cc3c(=O)c4cc(Cl)ccc4[nH]c3cc12,3,1.7438375309999998,6875.999992903669
718,0.5815750273623912,0.7458793594612804,0.0250875908074189,0.332500982234255,0.3574748821040364,0.0248148841216949,0.0109682324084102,0.0102015890562109,0.3473414481957796,0.4256069762522127,0.0103079165089854,1.0,0.6711374319941064,0.3571923382460177,0.2327576593380426,0.9497836702409738,0.0048868076169572,0.5244388350622191,0.0227618038469136,0.0508776311414073,0.9952008178826752,0.0154168328399009,0.0238217901886859,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593626030658,0.4852874517408533,0.1141622607017203,Cc1cc(O)ccc1[N+](=O)[O-],2,2.105898889,1199.9999995407509
719,0.5756706946598056,0.9366366563154104,0.0350402818741463,0.115954321363225,0.5387295899226077,0.0590255832975868,0.1356455071299936,0.076961790415183,0.3488841690084764,0.463923880139989,0.1218369174223725,1.0,0.6278248633404454,0.3602751012795676,0.1659002446654248,0.8493472297797496,0.0406734254728426,0.4431581348779735,0.0408792945528995,0.0780305090196669,0.8570160378498218,0.1327363641144922,0.0592516660536994,0.0989933000643674,0.0762575492363935,0.1340117722595611,0.1745017036368512,0.4878825828945243,0.1360706506751234,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,3,1.665312343,9500.000009537634
720,0.5740454902085734,0.9363801514380824,0.0122448979591836,0.2526575481877853,0.5638282963130334,0.035158504085343,0.0118213260786311,0.0443918144804161,0.3526247086867345,0.3701550544446816,0.0652030561689679,1.0,0.5082912854867656,0.3568895835890227,0.1925725040289603,0.9482547186817886,0.0055595223406923,0.375356284405668,0.0111097142651891,0.1312881534023699,0.8541225995230498,0.0486263813678973,0.0271513344496217,0.3958484255028762,0.145213076251479,0.0391728101801201,0.0347738451623516,0.4881773929186102,0.0400608886994757,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,2,2.116431258,3500.000001716334
721,0.4423241633273014,0.7457162192513708,0.0184207921772006,0.3354680623940044,0.3572963385119124,0.0362157852837298,0.0109160756948768,0.0184461569584878,0.349046478289825,0.4304621855285688,9.134120781371808e-05,1.0,0.5733614279738942,0.3572517200867258,0.2254442081869488,0.9499945041272332,0.0059250464290919,0.4100518515655796,0.0167130619062157,0.0,0.8565208874893204,0.0115556796277628,0.0177831379028626,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348422065091417,0.4879381546309278,0.0,COC(=O)c1ccccc1O,2,2.045548535,1370.000000456418
722,0.5741389769275369,0.7401506703314514,0.0147983926839406,0.2901342445641416,0.3405797208320749,0.0237243870493498,0.0082792746847532,0.0299402051494378,0.3485172913767634,0.4008737724748721,0.0192231771562905,1.0,0.6261547830535111,0.3596224691530111,0.1902499676248324,0.9615663040587262,0.0057403656146025,0.4767367432124667,0.0134264830013828,0.084536261527694,0.8559668199634594,0.0195360195360195,0.0185050424244532,0.0379734386122595,0.0345428495674741,0.0046831970833925,0.0348170665198845,0.4879648170020432,0.1301423850782917,CC1C(=O)C(=O)C=CN1C,2,1.59942765,3500.0000028296677
723,0.4394276949120119,0.7395709601826668,0.008008867950672,0.3365035227266107,0.3209050782801613,0.0126340903972739,0.0111999082501929,0.0052246875684245,0.3543451502614697,0.3296842271562656,0.0205244918101572,1.0,0.4817984274499101,0.3570066411983958,0.1798932246084694,0.9488326567008106,0.0,0.5998755940617293,0.0072663924857671,0.0,0.7122058553509515,0.0179449798006093,0.0058003989619959,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353853407091,0.4883122425203692,0.0,Cc1ccc(O)c(C)c1,2,1.61624948,2955.999996673025
724,0.5742288112134835,0.703354277382776,0.0092915536728755,0.3112276637349688,0.2666720494210046,0.0126340903972739,0.0050350218706082,0.0377214998493679,0.3524214474120867,0.2375024705510653,0.0095658209163945,1.0,0.5206785708075784,0.3626884274738114,0.080915975474244,0.9766652381921382,0.0,0.5309672992947696,0.0084301646881341,0.0289035036829259,0.7118043887256281,0.0,0.0121844953368416,0.2875285533955684,0.0534644635628277,0.0,0.0347352989135439,0.4883122617031491,0.1760703722310655,CN(C)CCCO,2,1.755374189,1812.000000722069
725,0.5761713887279891,0.7620367549637921,0.017466695698648,0.2274504881557007,0.4126868836522019,0.0235816948864559,0.2092538540834396,0.0225559808315127,0.3491211942810791,0.4731694113461077,0.0292568759261472,1.0,0.7916223952620005,0.3619095291950402,0.2944317753393128,0.9717657690462952,0.006048062309157,0.4293992815376374,0.0158474165334674,0.0,0.8565364002642807,0.0394919525275693,0.0437310562659227,0.0342767195912239,0.0456588129002588,0.0347806855668152,0.5909140104971751,0.4879538988006621,0.1729174476516776,CCCCOC(=O)n1c(Br)nc(Br)c1Br,0,3.963877938,44.00000003980157
726,0.5735989118717904,0.9388579900830688,0.0127714325303351,0.2548023286000577,0.4688941161649723,0.0126340903972739,0.0114786188306961,0.0179482904210992,0.3555686762103761,0.3250476710577096,0.0456948776905304,1.0,0.4976753699907932,0.3569696880050345,0.1920268691475707,0.9486770220633086,0.0055595223406923,0.6043456224166233,0.0115874355704818,0.0264315859727644,0.7121933480660546,0.013458734850457,0.0127527134673143,0.1868868354156586,0.0217606316467063,0.0296705165864011,0.0347353912989423,0.4883121485529654,0.0634531428221206,OC(c1ccccc1)(c1ccccc1)C1CCCCN1,1,3.17184342,179.99999982574985
727,0.5751554685489249,0.7312173304923532,0.0166234486034957,0.3244860972160309,0.4832896849261719,0.0118621935246749,0.011808045911004,0.0110722843636215,0.3491622859472909,0.3520020063842309,0.0095658209163945,1.0,0.540537346963825,0.3566316267913674,0.2496091899524187,0.9470385402138178,0.0,0.5492892284858479,0.0150823440670964,0.0271096853185327,0.8556426678460015,0.0209347196728729,0.0193231423909243,0.2388063949056713,0.0408055454428698,0.0184349696508546,0.0348051539103367,0.4880207319745905,0.1148545941569112,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1,2,2.191108052,1857.000000030511
728,0.573405853423844,0.7399168867607434,0.0242562204319167,0.3385561289540322,0.340247671519961,0.011719501361781,0.0107036160274049,0.0072497633910528,0.3526571585460321,0.3601424401021967,9.134120781371808e-05,1.0,0.6150712501917793,0.3574051163695009,0.1757337685530597,0.9508848779965664,0.0,0.3779741469593959,0.0220075070490831,0.024880933399369,0.8535887688758815,0.0161929921688284,0.0179111444786976,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.034757165154278,0.4882212124411078,0.2195105783324893,COc1ccc(N)cc1N,1,2.477655926,459.99999990414324
729,0.6024219304436558,0.7307142192929932,0.0332508561135414,0.1127178146371888,0.473435286748752,0.012180793724421,0.135873295719469,0.0233096989186303,0.347327371932177,0.4794977276360964,0.0205244918101572,1.0,0.7122381034730084,0.3574272281479747,0.2293093753031544,0.8451049864814902,0.0048868076169572,0.4721451811844397,0.0403117760097699,0.0821443723099485,0.9952013450530794,0.0307832033890681,0.0522353939734646,0.1073568291025342,0.0215683802248714,0.0223448419028466,0.1745125531473819,0.4852882076637046,0.305931395683355,CCN(CC)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)cc1,2,1.979666435,3200.000002306709
730,0.4415754620806205,0.7314929806759641,0.0135157069617371,0.1189493844298579,0.4359623303524699,0.0237243870493498,0.135645404300073,0.0104044892683153,0.3489255217018778,0.3689064634103673,9.134120781371808e-05,1.0,0.5752830191860313,0.3572687160036553,0.2915267819609431,0.8493444779849685,0.0,0.5446883250297767,0.0213501912681165,0.048677497658882,0.855818405364405,0.0103605389184842,0.0184069151850458,0.1556285625617361,0.0426752498792811,0.0139625960406593,0.1745016989729213,0.4879716200554631,0.0,O=C(SC(=O)c1ccccc1)c1ccccc1,3,1.509290358,7500.000006195791
731,0.5751714309168736,0.7730784281516379,0.0234763158415645,0.3140928648885592,0.4857736514909477,0.0363584774466237,0.011782770158746,0.0218472613145836,0.347267147474896,0.4046071005083528,0.0197823962175663,1.0,0.572232001539019,0.3566270479971874,0.2515455913489485,0.9470385197290304,0.0059250464290919,0.4865511960913845,0.0212999048149278,0.0728117232081918,0.8558340527244068,0.0573030703982281,0.0247686936566699,0.2543540068559903,0.1273863596727902,0.0334793434911958,0.0348431471331776,0.4879123547062498,0.064029409411667,Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1,1,2.908636067,362.0000000113805
732,0.6057667965673013,0.7395195102551352,0.0110691027138304,0.3383849906805273,0.3716849515806901,0.0,0.0109587425830927,0.0193747825076058,0.3529480906281314,0.317811005364265,0.0103079165089854,1.0,0.5409805659698111,0.3572055683820255,0.1707010477021986,0.9498896960649696,0.0,0.5181134618336128,0.010042923079686,0.0616637058756298,0.7428589415799381,0.0125062767852494,0.0197380331785391,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0193486509491553,0.5239096123949571,0.3096098532695326,Cc1ccccc1/N=N/N(C)C,1,2.669,349.7711754772204
733,0.4414064397606598,0.7537358414927681,0.0147667214315406,0.2932012938944746,0.3577017321584149,0.0244962839219488,0.0660275759665337,0.0115792732019162,0.341835749804152,0.3601125499782358,0.0285147803335563,1.0,0.6217239213011533,0.3578440038587615,0.2253947833161362,0.9526701526593864,0.0,0.5398381662579722,0.013397747885275,0.0487619570549006,0.8546119933478074,0.0144410045370474,0.0173581934826307,0.1017473094646768,0.0345428495674741,0.0096190975643118,0.2040017827412195,0.4880127334717283,0.0,O=CC1=C(Cl)C(=CO)CCC1,1,2.936038473,199.99999996724364
734,0.9974358002915424,0.9368829793139588,0.0131435697460361,0.1126451951072291,0.5244972807592632,0.1096233659897941,0.1358737363492863,0.0181966705395549,0.3490334854171023,0.4920799439396258,0.0274323351245656,1.0,0.8439114414172868,0.356930571550934,0.3378888613942281,0.8450951642087886,0.0558709012881204,0.5293597563771173,0.0220685691708122,0.0551706017672559,0.9975383219662254,0.0413836558579024,0.0828548884840778,0.0952757630793994,0.0951006615459429,0.036248301157892,0.204001797034916,0.4130334295359008,0.0929575937780625,CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)c(Cl)s1,2,2.9598094510000004,501.00000049111986
735,0.4404800190494864,0.5141489642952747,0.0146162829826401,0.3209192299548134,0.3659626106181126,0.0468780054471241,0.0038550372675054,0.0534929605427216,0.6429846483398785,0.3005057633177772,9.134120781371808e-05,1.0,0.5372881108321136,0.3639608102002126,0.1227423945211071,0.9823698311234174,0.0,0.4939581452239967,0.0132612560837628,0.0,0.8537269961916382,0.0,0.0265745673598275,0.1508190899528626,0.0607866337311042,0.0,0.0347824453701291,0.4881875731726472,0.0,C1COCCOCCOCCO1,2,1.794249045,2829.9999994875343
736,0.5734027176104,0.7067546173837602,0.0206021496862566,0.2741164241685517,0.2987700250050758,0.0,0.007173607640459,0.0122777884369233,0.3545334586625918,0.2338946771646707,0.0558197813367473,1.0,0.4834678753255075,0.3607539055157032,0.0948573660247206,0.9673125176239262,0.0,0.7147641664971092,0.0186921930281424,0.0528631719455289,0.4442684806165997,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0181379443109865,0.0174347479000089,0.5357255774313161,0.273140135798182,NC1CCCC(N)C1,1,2.466571072,390.00000034694943
737,0.4423402707348545,0.935423674860716,0.0177200657178487,0.2681810098386113,0.3724759575525594,0.047020697610018,0.006006530244914,0.0319833553461077,0.3491343562885002,0.4059540483928864,0.0385383564146769,1.0,0.5531765686800466,0.3618043413119137,0.1431190509625305,0.971957865050208,0.0057442031551818,0.4101878203432041,0.01607729746233,0.0,0.8565666589411959,0.0122566491390155,0.0253285869552487,0.0217098382663068,,0.0154817038650345,0.0348450738372514,0.4879225492860888,0.0,CCOC(=O)CC1(C)OCCO1,3,1.365976915,7499.999997352464
738,0.9965231827399534,0.93615165045577,0.0186622854767513,0.2758493868460223,0.4384787866404031,0.0560260602119351,0.0107470155160616,0.0245134100203779,0.3524394394021121,0.5011192017237313,0.009205005846731,1.0,0.7749881048472711,0.3573402108056562,0.2432849905670168,0.9506244851953566,0.0119117249191058,0.3763873530452547,0.0169321671665379,0.0530777646239325,0.9966174065781565,0.0436214269775268,0.0432009480322099,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.0608763186454188,0.4131884341818482,0.1515503086162615,COc1cc2nc(C(F)(F)F)[nH]c2cc1OC,0,3.76801759,41.99999998012599
739,0.4402078045793709,0.9383666057991256,0.0146162829826401,0.0252491160518297,0.4235624393316914,0.0407252415739739,0.6411169143913364,0.0346789758198355,0.3538196586777875,0.4015821273583061,0.0773768100964919,1.0,0.6121723106584305,0.3673770600141551,0.2006271926343362,0.4902657506584983,0.0339897604109357,0.4402738339357356,0.0132612560837628,0.0,0.8540003959028932,0.0,0.0550177570727014,0.4439951761455052,0.2653011240831255,0.0,0.1399666051931106,0.4883255386550023,0.0,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,3,1.4721570030000002,10001.000006649128
740,0.9965233954470072,0.936152827031562,0.0186622854767513,0.275847466457863,0.4586132019768874,0.0560260602119351,0.0660855696015702,0.0245134100203779,0.3524384022859924,0.5021201937970874,0.009205005846731,1.0,0.8780717840967642,0.3573340156153603,0.304773005488836,0.9503058450494072,0.0119117249191058,0.3794343254441099,0.0169321671665379,0.0,0.9966176631716576,0.0486607667779865,0.0549744412105378,0.0912665443777028,0.1578272880352551,0.012526341759891,0.2040106064280285,0.4131884013743316,0.1357250032928495,COc1c(Cl)c(Cl)c(OC)c2[nH]c(C(F)(F)F)nc12,1,3.49841808,100.00000001459108
741,0.4422703052178234,0.7078243381319309,0.0104119242265286,0.3161557169657978,0.2924617834393019,0.0235816948864559,0.0074285518923272,0.0060968568336358,0.3417763187083875,0.3938956049813409,0.0292568759261472,1.0,0.5267123638910837,0.3604080276065909,0.1428510199222161,0.9653815620561824,0.0,0.4378136726118969,0.0094466694204486,0.0280895348853616,0.8565463557664399,0.0,0.0120570896884085,0.0243960032341917,0.0048356959214902,0.0,0.0348392710844333,0.4879544275860076,0.0,C=COC(=O)CCC,3,1.126504056,8530.000009638592
742,0.5749822469581709,0.7538731845722565,0.0209426156495575,0.2957779831607219,0.4771616812633823,0.0244962839219488,0.0660274313593141,0.0303901024125417,0.3491004653539317,0.4257145165865396,0.0092811500413886,1.0,0.6517789759253664,0.3569987081743719,0.2692215360229336,0.9488509734741124,0.0120451064714214,0.5160749197855228,0.0190010955263016,0.1014821512705185,0.8556536734894251,0.02037129732032,0.0315054617728704,0.2204931332147917,0.1277784536426987,0.0122172715355769,0.2040017865765017,0.4880109958781858,0.1244443187820787,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,2,1.934130371,3500.000003309852
743,0.9956565527153074,0.9378641463987027,0.0160652427799441,0.0212425538901923,0.4236292330022336,0.0444390433603831,0.1429065970529666,0.0184584010264573,0.3516287008443093,0.4690498873504329,0.0205244918101572,0.872592443203017,0.7994075073522315,0.3586697153827625,0.2137910644249268,0.8269888472712675,0.0125723914393548,0.4502744655440686,0.0296259047071711,0.0516521273234071,0.9951939141682362,0.0125062767852494,0.0454586044088359,0.0538447650597086,0.0048356959214902,0.0046831970833925,0.1748346620637055,0.4132595793774728,0.0780147642799212,CCOP(=S)(OCC)Oc1ccc(F)nc1,0,4.344467597,12.000000007362699
744,0.5742341419902963,0.9378264826821376,0.0724123597062491,0.2485642206132764,0.6335291470933138,0.1562972581709127,0.0086932458364291,0.1513418112247502,0.3488879906854237,0.4038804702919698,0.2644832032253054,1.0,0.5415858914580519,0.3599507326568589,0.1314793103086367,0.9630543689217334,0.1009974700791426,0.4161413751100137,0.0656992510910363,0.1943965993975377,0.8568136715029949,0.0347119811141444,0.0878954224512323,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348954197057286,0.4878901158648587,0.0242195133613526,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,2,2.770076975,1269.9999986315577
745,0.5751826979138415,0.9378578758798536,0.0190027514400522,0.0157235078084654,0.4196157716663174,0.0462153613545281,0.1437061538981144,0.0446370301704455,0.3490810584450818,0.3810560584761783,0.0294397524574623,0.891664942817672,0.7325472115908216,0.3622010726015643,0.1687663528384606,0.8235002768545153,0.0056513233957859,0.5244478192794596,0.041378567195273,0.0622072743309023,0.8557565373061083,0.0,0.0509318373679501,0.0149057371868254,0.0072535438822354,0.0,0.1749161524240348,0.4877000354828384,0.0822859805743943,CON(C(=O)CSP(=S)(OC)OC)C(C)C,1,3.043427274,259.9999998345882
746,0.575296438220229,0.7558314190811415,0.0317504305310873,0.2980721363625062,0.5369939843169206,0.0355865805740247,0.0660276185461627,0.0290845395089621,0.3488670369503912,0.3768733985358903,0.0197823962175663,1.0,0.635210344659546,0.3570231159748961,0.2399557962475655,0.9489284226240428,0.0,0.4469369815472218,0.028806953898098,0.126933887676454,0.8559974383972253,0.0495384335947182,0.0439743881286326,0.2862527272337335,0.100765339560099,0.0299949874190335,0.2040017901126227,0.4879708655549984,0.1282798257389481,Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)Nc3cccc(Cl)c3)n2C)cc1,2,2.474975072,1420.0000006054279
747,0.5732471548904654,0.934972717118674,0.0219640135394603,0.2654195277726504,0.4382092329797765,0.0243535917590549,0.0074374019974473,0.0308602986671941,0.3524241178757178,0.2854244034975182,0.1139679742420993,1.0,0.4754536332656434,0.3606691361924221,0.0931761274237451,0.966881780215357,0.0,0.4963449234631115,0.019927803020779,0.0531349561731652,0.8532395298903261,0.0,0.0177667743734224,0.2213620699017209,0.0349164124699611,0.0,0.034757155686739,0.4882129034279159,0.0582606720275109,CC(C)(N)CCCCCCCCCCOCCO,2,2.146855163,1850.0000014167194
748,0.3443888528230303,0.9374659093960304,0.0,0.020830146386602,0.3909756222219459,0.0,0.6409931337288843,0.0068288521817755,0.3544888466895578,0.3452558930014628,0.0922401637282668,1.0,0.5443258606811947,0.362061585109068,0.1894566004982471,0.4904557972009883,0.0066437909032682,0.7016738959030617,0.0,0.0,0.4303893206527425,0.0327040411365403,0.0189763286279942,0.0933149577029018,0.0072535438822354,0.0942475232744505,0.204034584509928,0.7935250336336677,0.0,Cl[Si](Cl)(C1CCCC1)C1CCCC1,2,1.935708309,2750.999996877291
749,0.5740545773328474,0.941554581286498,0.0288643876561293,0.2355018316740381,0.5661934676741961,0.0590255832975868,0.0108086741129932,0.0496454522810974,0.3488911702122136,0.4245566235548869,0.0978045206639859,1.0,0.5312012289913224,0.357688232203172,0.166613883793778,0.9521956772667522,0.0,0.4771821792192195,0.0261884664427721,0.1046419747512018,0.8574142604807954,0.1115521752477932,0.0384467831332324,0.3095382122463716,0.2148716029980679,0.0661353139669336,0.0348740144105865,0.4878803178344589,0.0404183628514355,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCOCC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13,2,2.127680389,3500.0000032745907
750,0.5734059419661353,0.7418517637386097,0.0279102911775767,0.3340432084117045,0.4474453276797084,0.023439002723562,0.0116965108913156,0.014436951364793,0.3524453602083846,0.3659770859255382,9.134120781371808e-05,1.0,0.5922119302685604,0.35667517691624,0.2039013717241797,0.9472555234346752,0.0,0.3774033670309936,0.0253228210700238,0.0,0.8537551262752074,0.02732969041624,0.0243311081446418,0.1937352319833229,0.076442660709053,0.0104719470304945,0.0347668874850839,0.4881715947220233,0.1229659564981934,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,2,2.104611572,1919.999999472356
751,0.4423083429833514,0.9392738108294724,0.0153724341336922,0.2570149431849675,0.4175424440431194,0.0353011962482369,0.0110079686110208,0.018946063281924,0.3491529544745999,0.4421873614785578,0.0377962608220861,1.0,0.5348602682304017,0.3572091845449743,0.1967234947491724,0.949855175723156,0.0055595223406923,0.4133369051389535,0.0139473069808372,0.0,0.8565583080036027,0.1068505572283057,0.0187431412454636,0.080371347736987,0.0217606316467063,0.0699817375824204,0.0348416915733506,0.4879382258452227,0.0,CCOC(=O)C1(c2ccccc2)OC1C,3,1.576387679,5470.000005580972
752,0.4420997790490291,0.937417959225246,0.0227755893822126,0.0298963241243602,0.3654144467874625,0.035508052294682,0.1358006642992673,0.0161849112535896,0.3494437168714409,0.427842361249093,0.0671547947604707,0.8297878535310973,0.554538322618765,0.3611752552403809,0.1119586039854673,0.8680923464182188,0.0075394442534882,0.573562548986319,0.0241877839837646,0.0269568595487852,0.8536862808192399,0.0,0.0236965501904127,,,0.0,0.165083403358724,0.4881292951572187,0.0,CCCCCCCCP(=O)(O)O,2,1.965021724,2105.000001396338
753,0.9970145263370164,0.9711545332419524,0.0188364773649517,0.2394753196512148,0.4225500276752096,0.0868988199689949,0.0066290180853604,0.0240105599633852,0.3252277583173411,0.5568141886886685,0.035048164942792,1.0,0.5477532620785761,0.3611770629083727,0.3668388116120326,0.9696142503699102,0.0355629117774177,0.5324035164039974,0.017090210305131,0.0,0.9968830244318688,0.0,0.0563397836033885,0.2452570764521492,0.0628104440521866,0.0,0.0609071177088044,0.4131167572604803,0.131867750889145,N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N,2,1.936574395,2916.999997766647
754,0.3458255186539269,0.7558057047744732,0.0,0.2625718247607764,0.3578265448201628,0.0,0.066313108190301,6.257541731269304e-05,0.3528925985308429,0.3403694561573536,0.0072276769817108,1.0,0.5962632681890145,0.3572703851471756,0.4026973040188374,0.949823705376943,0.0048004116184471,0.6214127518908377,0.0,0.0682843501770841,0.600843454609885,0.0154168328399009,0.0230087183108536,0.0693026460453573,0.0615483608011545,0.0052359735152472,0.2040304871274794,0.7857497921477505,0.0,Clc1cccc(Cl)c1C(Cl)Cl,2,2.228039731,1360.0000009698606
755,0.5958582303839337,0.9378604143900422,0.0278786199251766,0.0244091704192631,0.4439880942077197,0.0336788742236962,0.1391438096694119,0.0233071174122857,0.3490301188524543,0.4614372342134824,0.0291962032545843,0.8515327730584009,0.8301180486175291,0.3592208914747749,0.2223177248690372,0.8419723321189435,0.0067472271147498,0.4977576619545331,0.0379052100357392,0.0265388823119662,0.855752259670158,0.0161929921688284,0.0586140910610521,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.2040017896641146,0.4879741965397302,0.1462886138530694,CCOP(=O)(OCC)SCn1nc(Cl)ccc1=O,0,4.796,5.0020578891823595
756,0.5877853448369301,0.7387803233167077,0.0483184544428828,0.2641146205004686,0.4522027144083251,0.0623985551137706,0.0109049574484615,0.0518725267037888,0.3490972253837927,0.4022982042862575,0.0367694943544893,1.0,0.6431021872098257,0.3572736064850746,0.1725093475887187,0.9501846823512446,0.0305974046374184,0.5632080561719015,0.0438390115120058,0.0286317194552897,0.8556443081158025,0.0063445084526332,0.041998102904956,0.0992810790146052,0.0577077557853382,0.0069812980203296,0.0348129863332712,0.4879982073405515,0.1314602802265128,O=C(NNCc1ccccc1)C(O)C(O)C(O)CO,3,1.556760681,7499.999999060726
757,0.5762562596160146,0.9361487325956158,0.0694392208871909,0.1139043134633184,0.5946022977619823,0.0828564840759424,0.1359262671604927,0.0762871780369246,0.3488829316573255,0.467038028999142,0.057802518911642,1.0,0.7390965321072845,0.3579445162064252,0.239391859947477,0.845014505446701,0.047025346935975,0.4446107128902818,0.0923762145076416,0.0700401390355256,0.8571798026041916,0.1109046635659722,0.1032471309431085,0.2017431240527853,0.2414166086423189,0.1227235331139059,0.1745276950729759,0.4876904827265326,0.1836412880116258,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,3,2.085336058,5099.999994976036
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828,0.5748236916564224,0.934972835213958,0.0146281597022902,0.2637177609046522,0.4104262920115069,0.0,0.1358644973651448,0.0168848870540056,0.3490959819246334,0.3310806658895805,0.0307410671113289,1.0,0.5809255692045243,0.3586571026311676,0.1745973452754187,0.8453300646958538,0.0,0.5416882782111023,0.0247984052010559,0.0557414047738224,0.7136375384426334,0.0063445084526332,0.0257021065987945,0.0521474068576111,0.0072535438822354,0.0054076901935295,0.1745121567430571,0.5354022907260525,0.2491627812636827,CC(C)(C)CNC(=S)Nc1cccnc1,1,2.6860000000000004,460.23138797928783
829,0.5911491920838341,0.7365245530545987,0.0233456719254141,0.342447317878251,0.4125020841812825,0.0235816948864559,0.0106915165247615,0.0127128531765052,0.341823652975638,0.3603730548332506,0.0205244918101572,1.0,0.6550746187436824,0.357438751193645,0.204347302695981,0.950990976005544,0.0058633814946676,0.3794136285606377,0.021181372460983,0.0302896683678868,0.858624654154296,0.0094099417609976,0.0312995048613884,0.0870569235945622,0.0140064392381388,0.0060459814369954,0.0349020046621405,0.4858757563091991,0.1678931056319061,CCOc1ccc(N(N=O)C(C)=O)cc1,0,3.99629689,21.00000000569515
830,0.575386871204252,0.7523242004229999,0.0030721114828084,0.3080522655378345,0.4064422664197145,0.0225989778736333,0.0099469883549411,6.257541731269304e-05,0.6253396121073853,0.515731975757162,0.0194060536876056,1.0,0.512167990599307,0.3581827829539584,0.2224180643152386,0.9549392090975196,0.0,0.6136024956791575,0.0027873062624593,0.106155529247865,0.6011355781516302,0.0326339354133075,0.0149797157981061,0.1097608818684154,0.0145070877644708,0.0188936919906109,0.0176299443822713,0.5352652929969258,0.2014038105296245,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,1,2.953634778,205.00000014998892
831,0.4422770258738004,0.936359604068052,0.0184207921772006,0.2617991664104966,0.4426429004038543,0.0362157852837298,0.0112073033174289,0.0179377671254238,0.3472669314058113,0.3983739148304686,0.0599066018296624,1.0,0.5008531851771104,0.3570150692216853,0.1568399476148902,0.948879153930336,0.0112998879552949,0.3799107110604308,0.0167130619062157,0.0,0.8556731768469071,0.0161929921688284,0.0178902984301052,0.1078208004413371,0.0244896775848748,0.0052359735152472,0.0348405205598679,0.48793852108086,0.0,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,2,2.479448686,829.9999997488472
832,0.5760003097730741,0.935656128871229,0.0038480571666105,0.253631419893893,0.4079960202087249,0.011091493833384,0.0660266310470137,0.0665178178915821,0.3525855028058573,0.4046643805058252,9.134120781371808e-05,1.0,0.6063124569414841,0.3599843134225047,0.1610304719951317,0.96309212597897,0.0,0.5591061601089611,0.0034913166071011,0.024215163854356,0.7131284751830312,0.0566450608613104,0.0362190530196133,0.2056783226001531,0.1062878942079352,0.0299687000858698,0.2040017834319696,0.5353721003720076,0.4102537975855629,Cl/C=C/C[N+]12CN3CN(CN(C3)C1)C2,1,2.634896248,499.99999979273053
833,0.4422722823957219,0.7508665603788439,0.0104119242265286,0.3178592120502761,0.4045581900052214,0.0235816948864559,0.0113898463014985,0.0060968568336358,0.3491556146452989,0.4273763942702837,0.0292568759261472,1.0,0.512167990599307,0.3568910268687518,0.2191811315916402,0.9482848874915204,0.0,0.4485306542519015,0.0094466694204486,0.024338748829441,0.8566167099386206,0.043832437092494,0.0126953471051196,0.1393785566223715,0.0615483608011545,0.0179323220401807,0.0348393155072419,0.4879543516636995,0.0,CCCC=C1OC(=O)c2ccccc21,2,2.007507885,1849.9999988037498
834,0.574905065948111,0.7449161626540484,0.0206100674993566,0.3365095172170715,0.4859837920503523,0.0218569998443633,0.0112592306626058,0.0101390340728975,0.3544954922615171,0.4007174317327083,0.0205244918101572,1.0,0.581879454895872,0.3571558602534384,0.263650587348202,0.9496165904236444,0.0,0.3958549780697201,0.0186993768071693,0.053162224019951,0.8559340736904099,0.078085758037306,0.0275823981169824,0.2240067347173473,0.0990031865814028,0.0276791118592977,0.0348175362069407,0.487964048905821,0.1179821940843546,Cc1ccc2oc(C=Cc3nc4cc(C)ccc4o3)nc2c1,3,1.4628799469999998,10000.000000350454
835,0.5783429169015675,0.7344658961695287,0.0191571487955026,0.2992051489104452,0.4130110551518017,0.0,0.0661020646436203,0.01517726340069,0.3524312514037904,0.4027754687033595,9.134120781371808e-05,1.0,0.5930690893729846,0.3658791202221847,0.5096634653543932,0.9953372391564436,0.0,0.5722630337222879,0.0173811533557227,0.309120376551473,0.7242224146449907,0.0103605389184842,0.0744567143268152,0.5095056861543298,0.0217606316467063,0.0024334605870882,0.2040509991630837,0.5350023342806253,0.506622509859034,ClN(Cl)c1nc(N(Cl)Cl)nc(N(Cl)Cl)n1,3,1.647112919,7500.000005718175
836,0.5747603452042729,0.7631625774349265,0.0167976404916961,0.2979605942558131,0.5227927198053359,0.0235816948864559,0.0660275798619303,0.0361244062514629,0.3491448730978604,0.4590622819392577,0.0482058353433089,1.0,0.5926559021149101,0.3566783231079255,0.2228738034764664,0.9472237639589924,0.0,0.4277696646107581,0.0152403872056895,0.130726903430384,0.8565370495710748,0.0343539131071323,0.032378852984803,0.3914387085589061,0.1409639182386145,0.0220864735340812,0.2040017888525314,0.4879537176735583,0.0990960409208455,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,3,1.708013895,7499.999996846222
837,0.9956564008644724,0.9379993953842576,0.0437538351907203,0.2603891076201193,0.4699742092745919,0.0581684344319301,0.0110292721980479,0.0242727063985627,0.3472294622538076,0.4179833019691857,0.0267459182733686,1.0,0.756153344013331,0.3571831146147614,0.2595403074318064,0.9496938350226964,0.0350438164651972,0.3937265405916159,0.039697562902965,0.0524282837148027,0.9951929000645204,0.0646190401766794,0.0493516687627837,0.1383335653980118,0.1023021666485004,0.0235344615015765,0.060828782585201,0.4132595032645632,0.1796953391316725,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,2,1.901889366,3499.9999996947945
838,0.440857854787863,0.938255296468612,0.0146162829826401,0.013984347059459,0.3960723500718336,0.044768921152345,0.1442965673352153,0.0288113273122733,0.3513101981754654,0.3914024954017004,9.134120781371808e-05,0.7905216347850639,0.7972291483658439,0.3673270032111602,0.2398758143198178,0.8204388175961482,0.0113026467915718,0.5262177461073057,0.0615362511449147,0.2155296953043373,0.8538516891494252,0.0,0.0637676082636539,0.0258174941318504,,0.0,0.175482690749751,0.4881530928801355,0.0,COP(=S)(OC)SSP(=S)(OC)OC,3,1.497416228,9999.999995495888
839,0.6024207669061539,0.7129204925322429,0.0503454145964884,0.2703393708665169,0.4230265818536365,0.0,0.1358645121280415,0.0112550859434878,0.34730183064104,0.3496895854263574,9.134120781371808e-05,1.0,0.6736709452410762,0.3574279964576981,0.2246233901573609,0.8453267976403477,0.0,0.5500367040838601,0.0572044323916595,0.0,0.7400877021855213,0.0103605389184842,0.0488704327245493,0.082127589492703,0.0191754998287492,0.0060459814369954,0.1745121576133136,0.5251137719848482,0.5086677962915791,NC(=S)N=Nc1ccc(NN=C(N)N)cc1,2,2.5002218330000003,750.0000006608122
840,0.5888544346555331,0.7132426307405648,0.0493556879589857,0.2702466487175743,0.4230265818536365,0.0,0.1358645113489589,0.022802799791421,0.3468280979847644,0.3410022097812962,9.134120781371808e-05,1.0,0.6736709452410762,0.3582410576008852,0.2246233901573609,0.8453268490985365,0.0,0.5735891767228863,0.0563064600132899,0.0,0.7175429344419004,0.0103605389184842,0.0488704327245493,0.082127589492703,0.0191754998287492,0.0060459814369954,0.1745121576075253,0.530293116908184,0.5086677962915791,N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1,2,2.5002218330000003,750.0000006608122
841,0.5911676215940036,0.9411696298061007,0.0392525584433579,0.0309759167710312,0.4616456648019394,0.0326887160952503,0.1359124384815061,0.0623077436169287,0.341809178843438,0.4099240008134311,0.0285147803335563,1.0,0.7613879181063972,0.3616492020500091,0.1765733696813542,0.8464672843610955,0.0159353717681372,0.5286471345364929,0.0386235879384349,0.1116187450956113,0.8586370968977983,0.0044862449501523,0.0633272374896298,0.0269860116958417,0.0479013483916122,0.0172071648288032,0.2040017877896621,0.4858748471619196,0.2553854435036574,O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1,1,3.4173800080000003,125.00000010419903
842,0.5736070578545791,0.7298781268564147,0.0314891426987865,0.3348199370185802,0.3715535860826457,0.0472869773688054,0.0089234583350775,0.0238464449461334,0.3472815867959582,0.4250092737894916,9.134120781371808e-05,1.0,0.6851781912092504,0.359145845031653,0.2358009512033119,0.959303176462162,0.0182846588420201,0.3794459854540482,0.0285698891902084,0.0,0.8559663568607133,0.0125062767852494,0.0302358584078948,0.0606041432926215,0.0190096627068851,0.0042751544730274,0.0348495804480286,0.4879016580411962,0.1023660591361296,O=C(O)CNC(=O)c1ccco1,3,1.353174792,7500.000001571431
843,0.5742610956169873,0.9389594510033096,0.0719016607612977,0.2469079556814096,0.5577244091345787,0.0987570325603943,0.0660276496424795,0.0806790584816069,0.3471426820035831,0.4326838779992208,0.0262783708670476,1.0,0.6813513249929889,0.3566123276704813,0.2439162903875383,0.9467767220138776,0.0749108221889605,0.5370788293027255,0.0652358973437976,0.072200950906099,0.8560090416687632,0.0593816990054017,0.0656266343484932,0.0934028889740911,0.5591783060265104,0.0182319258071759,0.2040017916021597,0.4879710466833709,0.0707504460374238,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12,2,2.377152002,2001.0000017175016
844,0.581833820916007,0.757222047258395,0.0569330350957065,0.323844660768797,0.4248485653598969,0.0614919617680649,0.010937881250171,0.0263748841114323,0.3468508420700092,0.5088069499336314,9.134120781371808e-05,1.0,0.7235549560870322,0.357208865036918,0.3055540717517263,0.9498591486144836,0.0382181814298721,0.5246263124832726,0.0516549630933352,0.0265388823119662,0.995357736439543,0.0133433494875158,0.0533613178445371,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.0349840651192465,0.4852275401721319,0.1576452231820485,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,2,2.423657296,860.0000008104939
845,0.5732472144071108,0.7395709601826661,0.0183099427938003,0.2980456924198185,0.3209050782801613,0.0126340903972739,0.0660271643603382,0.0052246875684245,0.3543451502614699,0.3605071964878129,9.134120781371808e-05,1.0,0.7165955910718176,0.357428399383747,0.2559470063761674,0.950793759136637,0.0,0.6322843483053014,0.0166124889998383,0.0219728006738215,0.7122061903649255,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818970529,0.4883121919309778,0.1212510320114853,Nc1cc(Cl)ccc1O,2,2.318223684,690.0000007164192
846,0.9956561890148812,0.7502607989786251,0.0274906470832755,0.3302365919766257,0.4010564805904328,0.0466248411070013,0.0109251293667522,0.0182609462951624,0.347274346940529,0.4688663272720412,9.134120781371808e-05,1.0,0.7584937905684851,0.357235067789619,0.2707519445987776,0.9499984220519608,0.0277533631204097,0.410248880864959,0.0249420807815951,0.0265388823119662,0.9953520142095914,0.0128886858791925,0.0358827520082237,0.086088332830788,0.0479013483916122,0.0052359735152472,0.0608287734466521,0.4132595784317938,0.0901661797836474,COC(=O)c1cc(F)ccc1[N+](=O)[O-],2,1.755083916,3499.999998730668
847,0.996523074824018,0.9361518284815188,0.0113541439854312,0.2286699572308551,0.4278298645993056,0.032587057488373,0.2091795290769939,0.0101390340728975,0.3530514513518746,0.5010517920463458,0.009205005846731,1.0,0.8725377813180039,0.357358285621034,0.4314770793096453,0.950121583969591,0.0119117249191058,0.5745202645990501,0.0103015391246565,0.0,0.9966165180357572,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428678119,0.4131886406823528,0.1602667219631466,FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)cc2[nH]1,0,4.58000215,8.783000003038774
848,0.5747514718293922,0.9378030042554972,0.023310041766464,0.2605717075448994,0.4517736105513664,0.0,0.0110105120704845,0.0051008047451051,0.3490224568089603,0.4034626861443326,0.0476466162820331,1.0,0.5461543164739002,0.3573614679175031,0.1923992975632986,0.9506968798478118,0.005497857406268,0.534234808235545,0.0211490454553617,0.0773378355508102,0.8556610761825145,0.0457486943639503,0.0186525712284685,0.1933215058974736,0.0831011431271958,0.0165008063554046,0.0348054062558861,0.4880198901573334,0.1334339246636193,C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0,4.208301586,14.999999990506112
849,0.4422692896187834,0.7268590917206009,0.0104119242265286,0.2220163203564504,0.3154004750684419,0.0235816948864559,0.2092171059321346,0.0230434809161442,0.3491097053842306,0.4110278708377533,0.0174308309060331,1.0,0.6848611527228993,0.362634434143413,0.2345431943711687,0.9740581301557716,0.0,0.4111028515016678,0.0094466694204486,0.0233178474462912,0.856519077636714,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.5909052760617984,0.4879544256008153,0.0,CCOC(=O)C(Br)CBr,1,3.0346368110000004,239.99999996270145
850,0.5732455255423303,0.711523869842266,0.0103010748431283,0.2821325113985432,0.3713391272190062,0.0,0.0109603254354959,0.006170181927118,0.3417819102961513,0.2850486056519534,0.0279555612722805,1.0,0.4578751225825699,0.3572455638456528,0.1650048284255365,0.9500431959932132,0.0,0.601833648356793,0.0093460965140712,0.0264315859727644,0.5753088706438357,0.0063445084526332,0.0058119292712642,0.096096763811492,0.0072535438822354,0.0069812980203296,0.0174248632971934,0.5357766244709016,0.0911656471854313,C=CCC(N)Cc1ccccc1,2,2.374985424,679.9999999521476
851,0.5815757796482905,0.7716138794678548,0.020732793602407,0.2865226433821309,0.4138817660127365,0.0239002950862021,0.066167525259093,0.0122266648788392,0.3472879236227317,0.4767751107837897,9.134120781371808e-05,1.0,0.8204421377222283,0.3574279938095569,0.4103897024455202,0.9503484759093688,0.0105320252950838,0.3797312310745302,0.0188107253820872,0.0,0.9952010685039584,0.0172062093622341,0.0476225952859472,0.2303799908876832,0.1323839235092896,0.0034008645583099,0.2040281806522473,0.485287426896427,0.0836943377654565,COc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl,1,3.048795752,260.000000246405
852,0.5740530549955991,0.7275002902306609,0.0080405392030721,0.3233603190838618,0.4329433842355942,0.0118621935246749,0.0112689622683557,0.0242192931670989,0.3491311815895985,0.3392384577026344,0.0402155468199098,1.0,0.4981706096645454,0.3570083357424693,0.1622961043274108,0.9488810152389292,0.0,0.4962499437730991,0.0072951276018749,0.085352973795941,0.8556510441737912,0.0063445084526332,0.0127857412801874,0.1246970072425382,0.017271424783737,0.0069812980203296,0.0348051386843109,0.4880208072026445,0.077073018760557,CCN(CC)C(=O)CC(C)=Cc1ccccc1,2,2.002521018,2299.9999996015235
853,0.9965229685992588,0.9361513293850025,0.0113541439854312,0.228987449975484,0.41645424172224,0.032587057488373,0.2091795178877726,0.0101390340728975,0.3530980829281162,0.5009676258486369,0.009205005846731,1.0,0.8561951913205198,0.3573609079301502,0.3870690685327759,0.950286680672693,0.0119117249191058,0.5736153195252601,0.0103015391246565,0.0195670613903706,0.9966163911116614,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426703764,0.4131886571375229,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(Br)cc2[nH]1,0,4.670047804,6.402000002070196
854,0.4401421643722194,0.9361800214029636,0.0086145806528236,0.265479018665179,0.4155928274515084,0.023439002723562,0.0111078776183961,0.019590580006277,0.3534122421966085,0.350735328439143,0.0477382879369879,1.0,0.4877013888392812,0.3571271364295498,0.1640727619075107,0.9494249229194688,0.0,0.3834247876432665,0.0078159515813293,0.0,0.8536975583148051,0.0182532148832433,0.0129852529354211,0.0947099841047797,0.0190096627068851,0.0112819549522427,0.034763332941982,0.4881905253379122,0.0,CC(C)(C)c1ccccc1OCC1CO1,2,2.013437654,1999.9999989086728
855,0.5749777488213919,0.7522713156895217,0.017838832914349,0.2743223992326594,0.5264098513868758,0.0243535917590549,0.0112520639953866,0.0426666627231018,0.3548122002221371,0.3561298921251228,0.0569382194592989,1.0,0.5275301678692851,0.357203601116674,0.1832526596254219,0.9498535685834616,0.0,0.3802853462908584,0.0161850541477344,0.0810600031700924,0.8536018933614788,0.0430589094845039,0.0268765941228004,0.2681097578661345,0.0455658036793686,0.0323505142534753,0.034756891573935,0.4882139355903159,0.0952128993513015,OC1=Nc2cccc(OCCCN3CCC(Cc4ccccc4)CC3)c2CC1,2,2.578084242,999.999999998825
856,0.5771601292766195,0.7568951970687423,0.0513153467012411,0.3286994093453924,0.4684667376765316,0.0,0.0112795342524688,0.0202154927284824,0.3544925345652048,0.4183424515336744,0.0103079165089854,1.0,0.5975381796720161,0.3569551381662429,0.2385646588113054,0.9486545910631689,0.0,0.5329849633425848,0.0465580718737091,0.024338748829441,0.7216038906276793,0.042207796267269,0.0448445819106531,0.1054141953256245,0.1551911520138619,0.0114873647302914,0.0177795806567536,0.5351137992812954,0.4220579922944018,Cc1ccccc1-c1nc2c(N)nc(N)nc2nc1N,2,2.171719955,1799.999998435219
857,0.5736707949542692,0.9356390471302212,0.0260258516597715,0.0270387368608007,0.3950908785142202,0.0328512176329117,0.6409655429479464,0.0503724001553064,0.3524254086764595,0.514267217601779,0.0184844089348884,1.0,0.619757003662481,0.36270727740294,0.1219440586113535,0.4909027115794776,0.00873915549145,0.4816577608120644,0.023613081661608,0.1770158012284236,0.8539362709728523,0.0,0.038315722002855,0.4532146378666138,0.2005877782417626,0.0,0.1399243087937416,0.4882608856720057,0.1639518613380667,CO[Si](CCCNCCN)(OC)OC,2,2.0689912880000003,1896.9999981990957
858,0.442496691677066,0.958642966942806,0.0399453670896098,0.2372637445769397,0.547527804929236,0.0725742627303536,0.0104542638408646,0.046624697659551,0.3488572971885603,0.3947489601360513,0.1332831535004857,1.0,0.5159195496723784,0.357969153419603,0.1618111363967527,0.95352634194742,0.0352163808599633,0.4230691824660404,0.0362421651909987,0.0798683376910345,0.856754747294384,0.0954387587243982,0.0359098011459935,0.3070926319627872,0.1149198582152532,0.0756240031942998,0.0348560484737398,0.4878976159469873,0.0,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,2,2.15892209,2999.9999986739986
859,0.5959493827588627,0.7524359772969609,0.021481026940359,0.3320097235036791,0.5390940044292549,0.0,0.0114257092937264,0.0414517358302034,0.3489881004673073,0.461767978758171,0.0409576424125007,1.0,0.5528777092730363,0.3570143662866711,0.1835065722103889,0.9489955969868716,0.0,0.4717023756785025,0.0194895925001346,0.243798095216594,0.8557098345219445,0.0323262620440391,0.0407510527593918,0.2785921562343786,0.095010249738258,0.0145254234610793,0.0348056256602108,0.4880186028894031,0.2187677559341333,CCN(CC)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(CC)CC)cc2)cc1,2,2.795126766,649.9999993442154
860,0.9965241571812667,0.9361532561372016,0.0252142758170193,0.2754033589881651,0.5254696628923516,0.06788825373661,0.0109588129063488,0.0559727150575958,0.3491105587742044,0.4652058715052932,0.009205005846731,1.0,0.7035750272591093,0.3572510852731599,0.2188021618779268,0.9501063556783326,0.0175777531536891,0.4164947505014185,0.0228767443113449,0.1378857770837709,0.9966191448749496,0.0245977233358766,0.057108142618632,0.1926166592742874,0.056942298091203,0.0206637397662878,0.0608763697356598,0.413188086387273,0.141237915541544,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,2,1.963446353,4300.999999415375
861,0.5740460069814903,0.9375148693647376,0.0301154021259328,0.267132300841313,0.4979081388538545,0.0597974801701858,0.0100899935982272,0.0600973199649822,0.348879697049427,0.4324530886107386,0.0656604808865529,1.0,0.5833256952925324,0.358164045321071,0.1861939186325154,0.9544646535101036,0.0174096151988763,0.4176962481619193,0.0273235035290314,0.1097339523233914,0.856858988456928,0.0522299782642301,0.0383767113553355,0.1979198758692385,0.1040940492167672,0.0490521307512847,0.0348608617932497,0.4878635053671795,0.0586092222640583,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,1,3.636454028,76.9999999738738
862,0.5815796211777446,0.7459459763385947,0.0273797976998752,0.3323627117978399,0.3575046308747953,0.012180793724421,0.0109695745163038,0.0050394769050991,0.3473412589144261,0.4254454075859776,0.0103079165089854,1.0,0.6780302707884801,0.3571814795710527,0.215240202856534,0.9498137742531416,0.0048868076169572,0.5244408771427032,0.0248415078752177,0.0757585645407764,0.9952007758631962,0.0154168328399009,0.0238256088517766,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585975648251,0.4852884230536723,0.2139782429244452,Cc1ccc(N)cc1[N+](=O)[O-],3,1.345956404,6860.000000855374
863,0.9970138293449728,0.9669950809046012,0.0147667214315406,0.2411266994156995,0.4109088353606624,0.1113951038909437,0.0063046973370936,0.0357153433638842,0.3472058963470479,0.5606600838331091,0.0357902605353828,1.0,0.6848611527228992,0.3615609535089404,0.2901374058632105,0.9709437299151912,0.0299387016907873,0.5969328658097298,0.013397747885275,0.0,0.996815414882438,0.0,0.0561548477955711,0.0912074114891395,0.0036267719411177,0.0,0.0609071161139629,0.4131167619712338,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,2.145515997,1759.9999988716834
864,0.574044276644958,0.7406425870961957,0.0092915536728755,0.3071677817370393,0.4588501790628881,0.0126340903972739,0.0117846673165197,0.0234099256996943,0.3548281951243794,0.3409583075912381,0.0286976568648714,1.0,0.5047801799594007,0.3566238088314176,0.1997050883319893,0.94698509933506,0.0,0.5458607265297679,0.0084301646881341,0.0529704682847307,0.7122892322614096,0.0240253841266042,0.013196194626642,0.2168400486016171,0.0426752498792811,0.0294244363643801,0.0347354131263469,0.4883121149895433,0.0720618125976281,Oc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.926591083,29.999999985128763
865,0.4399154871726527,0.7051255433859057,0.00365407074566,0.2753907992459667,0.351335674097782,0.011719501361781,0.0074968511057887,0.0067413735579888,0.3417737770918844,0.3186612949077685,0.0584224106444807,1.0,0.4264165177321695,0.3604076147802351,0.1010859028750363,0.965377038371147,0.0,0.3737728758026223,0.0033153140209407,0.0,0.8533589535971892,0.0,0.0064135125545236,0.0478435346444765,0.0615483608011545,0.0,0.0347526016707357,0.4882403797024127,0.0,C=COCC(CC)CCCC,2,2.063539065,1349.9999985063878
866,0.574053324242745,0.7413270353535482,0.0197034778994041,0.3335019684015258,0.423999778892796,0.0362157852837298,0.0109300183467493,0.0365685932919509,0.3491291889661452,0.3951833006529711,0.0205244918101572,1.0,0.5810252125295093,0.3572408828851391,0.170035735159356,0.9499252447086768,0.0,0.3803501410946479,0.0178768341085828,0.0816021877400204,0.8556699468696686,0.01366484520812,0.0250211805775207,0.1117804136201414,0.0426752498792811,0.0052359735152472,0.0348087900406526,0.488004365860667,0.0822715579229493,CCN(CC)C(=O)c1ccc(OC)c(O)c1,2,2.049981186,1990.0000011862621
867,0.4425985557199472,0.7087129591300139,0.0208238484530572,0.3430601307568958,0.3943848581578325,0.0471633897729119,0.0086527606558003,0.0254887345313112,0.3415588697746959,0.4337890324260142,9.134120781371808e-05,1.0,0.5691256524531575,0.3593530904657504,0.1977937198922991,0.960138587749422,0.0118500928581839,0.4177506693216404,0.0188933388408972,0.053162224019951,0.8568338432277098,0.0,0.0245872637334167,0.0580784370537536,0.0048356959214902,0.0,0.0348577144721238,0.487863522706385,0.0,C=CCOC(=O)/C=C/C(=O)OCC=C,1,2.8160000000000003,299.71151575842606
868,0.4415291925327056,0.9356496047812496,0.0219244244739602,0.0597139777758092,0.621585516544614,0.0671533817285176,0.1356091133650973,0.0401353642613694,0.3524254231372972,0.3626248900808023,0.3237078424847454,1.0,0.4845444169287057,0.3607898399514004,0.1137562232310936,0.8719608797481072,0.0170772216848419,0.5402079299787862,0.029654639823279,0.0,0.8544391276164843,0.026917469700914,0.0557531952122678,0.0635418440806255,0.0190096627068851,0.0243346058708828,0.1650656573227319,0.4881182124829473,0.0,CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2,3,1.865133006,9999.999991590958
869,0.5911629930780753,0.7268322271198894,0.0299926760228824,0.3058722351555621,0.3513687724705467,0.0118621935246749,0.0062826120700968,0.0178387699352134,0.3418236853135492,0.4123599694160263,0.038731355634728,1.0,0.6440923091480238,0.3615845568375429,0.1309515388126043,0.9712857674276808,0.0059863973747327,0.5818870106557813,0.0272121549541135,0.0286317194552897,0.858616254846955,0.0,0.0301861901297319,0.0156008683182751,0.0072535438822354,0.0,0.0349011698072298,0.4858763922149938,0.3224919911834241,CCCCCN(N=O)C(N)=O,2,2.453725028,559.9999994508852
870,0.6024098404229987,0.7519487355806591,0.0398107642669094,0.3309290629845073,0.4566491358845681,0.0481893687525454,0.0107022642588158,0.0297459258169474,0.3490180090622004,0.499510493646975,9.134120781371808e-05,1.0,0.7203543208094201,0.357423798387016,0.2526276852842725,0.951010676686776,0.006048062309157,0.2517630624066768,0.0361200409475404,0.0265388823119662,0.9951932081881344,0.0248942357850706,0.0513074998385647,0.1060145357426643,0.0274887336643547,0.0095583792495399,0.0348456758427674,0.487659855364893,0.2728641604086018,COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O,2,2.489255168,850.0000007227152
871,0.5769649226601803,0.5141450914924587,0.0094182386824758,0.1196107327204917,0.4280113563803355,0.0,0.1356453179413241,0.0058780490671669,0.3252525294486041,0.3188521261685869,0.124001673011956,1.0,0.4625283394957269,0.3609501653878971,0.1193567596807199,0.8493713121634455,0.0,0.5289937644251876,0.0176325856216662,0.0251673370741379,0.723013923681563,0.0,0.0120739775226632,0.4363666817866541,0.2385395502170198,0.0,0.1745016974103808,0.5348788798958919,0.0628036031770991,CCCCCCCCCCCCCCSC#N,3,1.407298181,10000.999993037076
872,0.5956972503086122,0.7571784624585959,0.0359112413151487,0.2916180568907003,0.4269686022830589,0.0,0.0660855296508733,0.0154091670751988,0.3543536306810719,0.379738065638585,9.134120781371808e-05,1.0,0.7158552169636843,0.3571842278725012,0.3087022520765966,0.9495013607001608,0.0,0.5620639345831819,0.032582029776764,0.024338748829441,0.734895293686403,0.0308336656798019,0.043450093281904,0.0822742755281607,0.0962106536458378,0.0076694341023355,0.2040106030923087,0.5276515708114177,0.3732285803057334,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,1,3.096648934,205.00000007463265
873,0.5752813550191724,0.7755317433746278,0.013472158989687,0.3168791455969613,0.4512882630100486,0.0118621935246749,0.0123587539677856,0.0106508677471487,0.3473411888820412,0.3676491100686773,0.0103079165089854,1.0,0.5613096198475274,0.3560845851813639,0.2342184771608859,0.9443748084116372,0.0,0.443344994789892,0.0122232000143675,0.1323825919404983,0.855642190724412,0.0632457650904477,0.0195357748536486,0.1861668478105875,0.1019930505182757,0.030944625591457,0.034805157792144,0.4880207480717669,0.1451052849276309,CC(=O)Nc1cccc2c3ccccc3n(C)c12,2,1.883647766,3115.000001964311
874,0.5747670056828758,0.934972717118679,0.0,0.263102026520819,0.4382092329797765,0.011091493833384,0.0072443587109779,0.0325835591170405,0.3524241178757176,0.3661246789021007,0.124001673011956,1.0,0.3917964895141175,0.360949355954999,0.0820943661911944,0.9681590199709896,0.0,0.51545196340372,0.0,0.0,0.5707726876626482,0.0,0.0069892920388345,0.0511884289605477,0.0072535438822354,0.0,0.0175719743870178,0.5354107508534999,0.0730891358501482,CCCCCCCCCCCCCC[N+](C)(C)C,2,1.818019376,3900.000000865535
875,0.3445408852597662,0.9351925835905788,0.0,0.2173145762795901,0.2707471917108931,0.0,0.2092171362454655,0.0157660190452665,0.3524658694710768,0.2600879252318107,0.0166887353134423,1.0,0.6583267817980005,0.3615041301086161,0.2597715379905436,0.969000329205162,0.0,0.7156023904649542,0.0,0.0679590146572742,0.5707946152555031,0.0,0.0167286945266552,0.1177017679324843,0.0190096627068851,0.0,0.5909052756957499,0.7925220609917087,0.0,CC(Br)(CCl)CBr,2,2.506472075,779.9999997616726
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900,0.4401166158798109,0.7111747479632894,0.00730814149132,0.3221178131742285,0.4240817312551833,0.023439002723562,0.0108907179692732,0.0134201716986649,0.6191157721779498,0.3588898309914957,9.134120781371808e-05,1.0,0.5014019070201389,0.3574630859170606,0.2183878085562343,0.951065756336374,0.0,0.3819606673922746,0.0066306280418814,0.0,0.8537735657725053,0.0126890169052664,0.0134926834450633,0.0978404806800122,0.0029014175528941,0.0139625960406593,0.0347628129426429,0.4881889869556193,0.0,c1ccc(OCCOc2ccccc2)cc1,3,1.534999709,6251.000005774751
901,0.5815827035110683,0.7655223464684808,0.0494229893703359,0.2806785305764016,0.5259791132408255,0.0712063770220079,0.0113355695889408,0.0368202216525894,0.3468392644631975,0.4376431939296521,0.0394734512273189,1.0,0.6436059248432624,0.3570298547714397,0.2220836227081514,0.9490332888799854,0.0291688246100252,0.4095659224429736,0.0448411486862663,0.100723957336164,0.9952022389735076,0.0233419171272157,0.0548698350785716,0.168141894281412,0.2486310773873676,0.0099729615734309,0.0349673796293922,0.4852830759408717,0.0900519514174682,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],2,2.425197093,1458.9999986664461
902,0.5746927860648487,0.7474241383280998,0.0160810784061442,0.331787046557106,0.4597209265349985,0.0237243870493498,0.0108962139970106,0.0187468148153036,0.3489148618187728,0.4114550306751862,9.134120781371808e-05,1.0,0.602841398643087,0.3574509222695545,0.2603187016890737,0.9510919204010704,0.0,0.5385098724237243,0.0145902552037499,0.024880933399369,0.8558522069533465,0.0468001261401376,0.026735293002119,0.1723525935688948,0.036239423814745,0.0279410423104055,0.0348150560128962,0.487971292460868,0.1470179000590533,O=C1CN(c2ccccc2)C(=O)N1c1ccccc1,2,2.217179341,1529.999999965353
903,0.5753180341954234,0.9394705155355436,0.0076961143332211,0.0245761445740275,0.4779412400160033,0.0,0.6410038781802052,0.1305498658344384,0.3524210255090486,0.356709639735747,0.0179285172448015,1.0,0.5371984017153344,0.3641005156962021,0.115051533787884,0.4908750819389033,0.0169903616101367,0.512703796203436,0.0069826332142023,0.0,0.7130442520390626,0.0,0.0551469440873037,0.1933215058974736,0.0831011431271958,0.0,0.139930492369118,0.53553061844798,0.3417624021140353,CN(C)[Si](CC[Si](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C,2,2.484,1144.028915650273
904,0.576688201207715,0.7543661841286685,0.0779191987173142,0.0952195802180349,0.618244667118693,0.0708877768222617,0.139073215591221,0.068507881636704,0.3416239712986947,0.4058819553801379,0.1200876155141413,1.0,0.6655189273792375,0.35911549077914,0.1868441264335401,0.8349719208963903,0.0,0.4102154696035717,0.0888705303424866,0.2518398256938808,0.8569438950436803,0.0323859843376568,0.1025332563415707,0.3146163936465789,0.1947061284230591,0.0062831682182966,0.175367789202926,0.4878635274149443,0.2066155141541422,C/C(=C(/CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,3,2.14792601,5000.0000048065185
905,0.4421785633425008,0.9378589180738116,0.0231952334765137,0.0243960375069032,0.3961746644411679,0.0449428602973822,0.1391475439089353,0.0289781868627969,0.3516031834538553,0.4663368197308625,0.0307410671113289,0.8599078845203642,0.6843549320100178,0.3637467136990516,0.1606107499571135,0.8417108878649161,0.0178402192545944,0.2619674286432031,0.0336560047412941,0.0497922811894459,0.9948840011659832,0.0,0.0452338494834315,,,0.0,0.1745798151292216,0.4880995062339551,0.0,CCOP(=O)(OCC)SC[S+]([O-])CC,0,5.4155025310000005,0.9999999991565219
906,0.5749838246742429,0.7477263571772877,0.010206061085928,0.1077895196735078,0.4066330140243458,0.0,0.1364662388939513,0.0101390340728975,0.3490735285200957,0.4046010576634832,9.134120781371808e-05,1.0,0.6878860799148889,0.3573566865333497,0.4148427785273963,0.8368877366263424,0.0,0.523441212261039,0.0410732565866273,0.0,0.7178618692025938,0.047274608924281,0.0332439312351793,0.0828443152693103,0.0668855020008918,0.0952508790030185,0.1745548244808999,0.5353624448431736,0.1859137755216799,S=c1sc2nc3ccccc3nc2s1,2,1.993337015,2399.999999127775
907,0.5761663051738555,0.7664160933501021,0.0255072349017201,0.3194472234407638,0.5259795764869838,0.0235816948864559,0.0114211402721807,0.0472319314875632,0.3488735831735852,0.4307797784151878,0.0307410671113289,1.0,0.5872159055970642,0.3568732330261098,0.2042534410487806,0.9483076718132232,0.0,0.4162433023373222,0.0231425441353423,0.0286317194552897,0.8565902181569567,0.0337867379934499,0.0397896022146779,0.2479303298035484,0.0966949180664278,0.0148126545206389,0.034844045436742,0.4879123498009293,0.1429208605015273,CCN(CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,3,1.704104739,7499.999999788608
908,0.4436728745476868,0.9409853943155788,0.0510580177754903,0.0322157856544044,0.4245233610253686,0.081083076488159,0.135916597749265,0.035567094334919,0.3454447975253479,0.4551856485950424,0.0073150520623366,1.0,0.6898488857159023,0.3570826772569948,0.2945927887494678,0.8461937149297777,0.0377967897714298,0.5663831131305734,0.049334602467628,0.0,0.8559561563560845,0.0098978559124243,0.0466596287246794,0.1073993785537312,0.0661023255532077,0.0052359735152472,0.1745516908529312,0.4878400330490653,0.0,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,3,1.581721278,6449.999999114425
909,0.4423441361474483,0.7438463461552712,0.0300837308735327,0.2836355669482347,0.4823426259594568,0.0605693770427848,0.0124900561095335,0.043136273698564,0.349090959912519,0.4017854270687378,0.0280472329272353,1.0,0.5468757380486727,0.3558940984374491,0.1970547549125212,0.943419749056594,0.0244156796606646,0.3751144568494533,0.0272947684129236,0.0,0.8565389832275611,0.0246018744816055,0.0300737894719215,0.2308239857194963,0.0903420413050468,0.0104719470304945,0.0348456683998385,0.4879241087137732,0.0,COc1ccc2cc(C(C)C(=O)OCC(O)CO)ccc2c1,2,2.271174286,1629.9999995342516
910,0.4422367942791163,0.9378613452471226,0.0231952334765137,0.0243853566524145,0.3957274904688825,0.0449428602973822,0.1391447540457793,0.0359772892206416,0.3513557537020267,0.4588229729777752,0.0282712311306783,0.8617847167101469,0.6843549320100178,0.3625007209108776,0.1606107499571135,0.8419421403486952,0.0178402192545944,0.2609210396365953,0.0336560047412941,0.0622072743309023,0.9948840043882258,0.0,0.044342307753884,0.0149057371868254,0.0140064392381388,0.0,0.1745784507486557,0.4880936176654362,0.0,CC[S+]([O-])CC(C)SP(=O)(OC)OC,1,3.466112524,88.99999999769855
911,0.5747022688099641,0.727029097649361,0.010574239395079,0.1183519529676353,0.3570240337563438,0.0126340903972739,0.1360067171747018,0.0525999600208828,0.3491161864953658,0.2939515480570143,9.134120781371808e-05,1.0,0.7033366581730207,0.3639862297305229,0.1810302232406299,0.8434908777501856,0.0,0.4973504956370052,0.0302077908083547,0.0594635723931046,0.7131177065021093,0.0161929921688284,0.0323261907693119,0.0172651988994606,0.0426752498792811,0.0133286125634801,0.1745255374457438,0.4883121871365212,0.2428029834593168,CN1CN(CCO)CSC1=S,2,2.28399961,999.9999989814214
912,0.5742276770609445,0.939052803674418,0.0297986896019319,0.2504057427122569,0.4360184204624727,0.0355865805740247,0.0083799464358332,0.0181022980909506,0.3489078955945563,0.414676599282526,0.0599066018296624,1.0,0.5954433694456781,0.3597266131456473,0.1491183019673373,0.9620731769813168,0.023088001890271,0.554162355741556,0.0270361523679531,0.0,0.8560122713333856,0.0181218493140371,0.0307270106013146,0.0543052532032471,0.0527872598427194,0.0034008645583099,0.0348248252616779,0.4879709926482037,0.1457190650961917,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O,1,3.505697929,75.00000004869965
913,0.4430008346471608,0.7571578043718026,0.0331875136087412,0.3293290465806229,0.3231408496352788,0.0607120692056787,0.0086461946027585,0.0224553625521826,0.3489151485268364,0.5253160121299095,9.134120781371808e-05,1.0,0.5825440524995611,0.3592862230153321,0.3130053611758508,0.959617634462468,0.0232830210169199,0.4933093844432503,0.0301108097914907,0.0,0.857341271040017,0.0414421556739368,0.0295987971123238,0.0289242842119809,0.0615483608011545,0.0095017667006965,0.0348714701956876,0.4879070490610435,0.0,O=C1OC(=O)C(O)=C1O,3,1.415157049,5000.000000999538
914,0.4423656323688401,0.7518272563311978,0.0251786456580692,0.2289930976913083,0.5677049435626392,0.0480779788084048,0.2091796495399331,0.0171051647851753,0.3489166934920712,0.424222177054258,0.0273051373346444,1.0,0.5409485232136227,0.356629262425939,0.2724376626771145,0.9469290108746604,0.0237318120901789,0.4455352211629426,0.0228444173057236,0.045456462793207,0.8566758049848939,0.0505226870804548,0.0305537431240354,0.5613922084875443,0.2324732704816692,0.0283256081860868,0.5908965451682892,0.4879104546486128,0.0,O=C1Oc2ccccc2C(=O)C1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,0,5.951299642,0.5900000001994322
915,0.4402168515887887,0.7084044664525362,0.00730814149132,0.0951857430656772,0.3333441813002484,0.023439002723562,0.139093202836455,0.0232976815064387,0.3488253805327072,0.360147036781742,9.134120781371808e-05,1.0,0.7425946252695479,0.3671941962731154,0.3129119374553537,0.8341009939096234,0.0,0.3923887823686175,0.0478583358775883,0.0944413632903825,0.853748164501218,0.0,0.0365948914069551,0.1919101252424028,0.0048356959214902,0.0,0.1753685859960118,0.4881716261026233,0.0,COC(=S)SSC(=S)OC,1,2.950928455,239.99999979586073
916,0.588790012280646,0.7638899210278758,0.0057997980957659,0.3167607376251527,0.5146658481891654,0.0,0.0120443221448012,0.0696575983878007,0.3524210626381338,0.3532561098062842,9.134120781371808e-05,1.0,0.5003085180322869,0.3564305716501741,0.1709925249169435,0.94606980856441,0.0,0.4573479349965944,0.005262118137246,0.1895387345118759,0.7275199352207463,0.048860747239152,0.0283607305764187,0.237305431002113,0.0575264994862477,0.0277927966693122,0.0183821098282991,0.5302227875268154,0.2053223428234898,CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21,2,2.4477904,1249.999999512477
917,0.1778761973662459,0.5136774282985921,0.0,0.2272835681636431,0.4280113563803355,0.0,0.2091794270311745,0.0054506833047608,0.3524254231372976,0.1999641089156255,0.1429506324291177,1.0,0.4031486303415489,0.3609211304764748,0.1051378085562347,0.9680083077645856,0.0,0.7263369479181745,0.0,0.0233178474462912,0.3135736628326407,0.0,0.0056720668050891,0.1109708116364688,0.0145070877644708,0.0,0.5908965427114073,0.791695929256973,0.0,CCCCCCCCCCCCCCCCBr,2,1.989939369,3124.999999012185
918,0.5736001133776176,0.93497439007647,0.0164255032759951,0.269586257257704,0.4732011492961334,0.0243535917590549,0.0110474076859828,0.0302891070363233,0.3532107827774644,0.3396475252156811,0.0945514674186165,1.0,0.5007634289125196,0.3571982151724751,0.1405289745217875,0.949771311826337,0.0060587090966886,0.3833296588527307,0.0149027495914225,0.0528631719455289,0.8536012285209869,0.0188198835219952,0.0190534359276488,0.1851537555092002,0.0391923478606474,0.0217539019827372,0.0347572498388024,0.4882128368052428,0.0577227037245227,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,2,2.362451182,1264.9999994741895
919,0.5747600867462228,0.7573058275867881,0.0180486549614996,0.2603836965289713,0.5022688107926773,0.0243535917590549,0.0117704708718723,0.0417429495110322,0.3524455165450411,0.3667405297293155,0.056653548584293,1.0,0.5419926743607152,0.3565116855000463,0.1784560917533137,0.9465632726275084,0.0060587090966886,0.3751511354051231,0.0163754242919487,0.1057364132893302,0.8535882140505832,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607474472444,0.4881987253001825,0.1123123311780559,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1,2.946777003,369.00000002110033
920,0.9965239880981784,0.936152939910517,0.0348462954531958,0.2754039732287065,0.5182432512215864,0.0931564345311579,0.0111745858383066,0.043136273698564,0.3490887217976324,0.4651837213528237,0.009205005846731,1.0,0.6984115621512016,0.3572144218233818,0.2252007831309362,0.9499072922810204,0.0175777531536891,0.4177198411347654,0.0316158114976383,0.024880933399369,0.9966190927284208,0.0225081183303657,0.0543972021979408,0.2207312664778128,0.0759076061529797,0.0112819549522427,0.0608763729075319,0.4131880198602533,0.0481145104398324,O=C(OCCOCCO)c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1,2,2.585841839,999.9999998958136
921,0.4441022539769821,0.7703634635748955,0.1439616777845958,0.266096505644072,0.6690897973897607,0.2462212486388987,0.0127016233872603,0.1472007049576993,0.346850581131076,0.4518355231897659,0.110593814832756,1.0,0.5925066615543283,0.3563527594509282,0.2429164219382492,0.945598742821505,0.1513593875220531,0.4135138123853447,0.1306154702681344,0.0517788028056728,0.8566944913277171,0.0759605960474177,0.1178397620915011,0.7176790516268534,0.0,0.0273948794588586,0.0349620371759704,0.4878636936756205,0.0,CC(O)C(O)C(=O)C(O)C(O)Oc1cccc2c1C(=O)c1c(O)cc(C(=O)O)cc1C2C1c2cc(C(=O)O)cc(O)c2C(=O)c2c(OC(O)C(O)C(=O)C(O)C(C)O)cccc21,3,1.935882954,10000.000009743486
922,0.5752362607797885,0.9354228420887166,0.0097864169916269,0.1183840220826759,0.5563566882214996,0.011091493833384,0.1356850505813714,0.0482547280737734,0.3524658694710768,0.3617593441860884,0.0444463932277839,1.0,0.5401187388815896,0.3572256082250171,0.2134193342572977,0.8491909994889785,0.0,0.5221061731932628,0.0270541118155205,0.0960899739959343,0.7177800388404492,0.0295685021049431,0.0349426079871476,0.3522969429862378,0.0869722963655188,0.0190732608943206,0.1745105960890881,0.5353204993186721,0.121334857441234,CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1,3,1.676436614,10000.000002955476
923,0.3470218346038323,0.968892535615264,0.0,0.22600177173192,0.5425982780614902,0.0,0.0665974824842035,0.0285325325244684,0.3538256236307601,0.3783852262122559,0.0795467978141603,1.0,0.6066022298048526,0.3587422799302269,0.3908459288152122,0.9566883025917527,0.0279545825022093,0.6620616286776555,0.0,0.0,0.6066156164283615,0.363254155966027,0.0703302162463257,0.1526194937613612,0.1215070662981668,0.2433809772061912,0.2041000579034165,0.7880061254278539,0.0,ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl,3,1.815354988,10001.000003214085
924,0.5740487201641093,0.958543660957206,0.0412280528118133,0.2374899034785711,0.6066535685612212,0.0725742627303536,0.0660655117206641,0.0717447053836612,0.3488695137819217,0.4012345575520867,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083386,0.189833313416171,0.9499833267403268,0.0405912223861662,0.4195682031964003,0.0374059373933657,0.2349490178982534,0.8566643991358669,0.1075765578488566,0.0548277546966542,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760104,0.4878975834884678,0.0311987384830028,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,2,3.0860000000000003,530.4819668439654
925,0.5736090627512114,0.9409834517198962,0.0250361250222688,0.0297593955838043,0.3998454942096011,0.0326887160952503,0.1360859572406147,0.0145434800792156,0.3455601374414679,0.428348785609846,0.0175316273635084,1.0,0.8033239989091631,0.3574488835251251,0.2738301199950934,0.8460504491499227,0.0089837143566139,0.5502680191704495,0.0257251126955334,0.10190345986493,0.8557184058730971,0.0088432731222457,0.0361110594983883,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.2040283822113267,0.4879329116265691,0.0881560259757998,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,2,1.863464132,3199.9999968943102
926,0.441398286066389,0.7298471477601698,0.0067578534808685,0.2921077717019759,0.3394917832241123,0.0118621935246749,0.0660244208210129,0.011852778736926,0.3490555120011375,0.3430489168506543,9.134120781371808e-05,1.0,0.5922119302685604,0.3572410080235629,0.2648013964693742,0.9499862358475938,0.0,0.531553316707655,0.0061313553995079,0.024338748829441,0.855641644074406,0.0051802694592421,0.0114423409791263,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.2040017812685389,0.4880212107689048,0.0,O=C(CCl)c1ccccc1,1,3.155774497,108.00000008773085
927,0.5741875310375819,0.7611281726030872,0.0526376214889447,0.1172489151654535,0.506803398131284,0.0608547613685726,0.1356452029016758,0.0506727336129619,0.3472148253014214,0.4414609221249558,0.0360680536554318,1.0,0.710947701165855,0.3572313381610158,0.2353118775488605,0.8493890168710275,0.03497992647577,0.5283053561591313,0.0568452434403117,0.0251673370741379,0.8560085914664096,0.0996270356597781,0.0559264657042952,0.1521560643645781,0.1824098360802597,0.0830896448158969,0.1745017002038046,0.4878993109105271,0.1511728998179811,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,3,1.5603789469999998,10000.000011461114
928,0.5732469100004056,0.711622385820905,0.0103010748431283,0.3542204099177011,0.2987411711330998,0.0,0.0109570746369612,6.257541731269304e-05,0.3544878623437216,0.3019005656533832,0.0103079165089854,1.0,0.4883884173433666,0.3572055806423175,0.1784464103126765,0.9498895556527872,0.0,0.6037247945620168,0.0093460965140712,0.024880933399369,0.5768755586651477,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0174252318347128,0.535776577299919,0.1366223908525117,Cc1ccc(N)cc1,2,1.921113366,1284.9999997023583
929,0.4399756273573518,0.9363618813683592,0.011662938696332,0.2520748676404775,0.4937016798414522,0.0243535917590549,0.0114266733334915,0.0108867060429725,0.3525771468277858,0.3660286998762492,0.1148017414896449,1.0,0.4568434439366097,0.356947304148963,0.1558015835338832,0.948503608953378,0.0,0.3826459138953191,0.0105817065067078,0.0761175516351139,0.8539568273877413,0.043263735153473,0.0127593399620026,0.2357646377635558,0.1298698159278837,0.0187088254869856,0.0347569148902137,0.4882142033774632,0.0,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,2,2.613916404,765.0000008395448
930,0.576981460174834,0.7254899726651258,0.0143549951503394,0.2945029719950723,0.3394917832241123,0.011719501361781,0.0054656539252191,0.03771301633974,0.3253500562704803,0.3180291589680362,0.0192231771562905,1.0,0.592255060923302,0.3620262233055157,0.1468348678466546,0.9743970521499278,0.0,0.4962215878953966,0.0130241913758732,0.0572634389105794,0.8532394138483654,0.0051802694592421,0.0194952452485135,0.0315205361113181,0.0345428495674741,0.0099345612458998,0.0347525467518518,0.48824035326486,0.2423814719668783,CC(C#N)N1CCOCC1,1,3.2071853910000003,87.00000007050811
931,0.5741225655561559,0.9423306164911376,0.0330766642253409,0.0312152928425586,0.492416301009338,0.0445509096199252,0.1359128064470631,0.0379737470060626,0.346773269396006,0.4264539638433908,0.0162303127096417,1.0,0.689283503967084,0.3572338607779463,0.2617924524254389,0.8463973414591474,0.0275497656649389,0.5317510708679263,0.0330202402974084,0.080051535166625,0.8559444837759247,0.031132085472433,0.0446706069979021,0.1761317754609496,0.0962106536458378,0.0216308618717268,0.1745499603293518,0.4879221178116952,0.1128398423468132,CN1C(C(=O)Nc2ccccc2)C(=O)c2ccccc2S1(=O)=O,3,1.643932767,7500.0000008347715
932,0.4422698578336805,0.7109955091942435,0.0104119242265286,0.3424777280202207,0.3850635937131436,0.0235816948864559,0.0111567267064544,0.0127756549743119,0.3491439938986639,0.4136118628037963,0.0103079165089854,1.0,0.5147413736943673,0.3570778112605185,0.2052037145805222,0.9492159053950572,0.0,0.4136227639206369,0.0094466694204486,0.0265811120099755,0.8565198210160251,0.0063445084526332,0.0121730594298212,0.0863303087328139,0.0048356959214902,0.0069812980203296,0.0348392763454876,0.4879543542576382,0.0,CCOC(=O)C=Cc1ccccc1,2,1.643982883,3999.999999036402
933,0.5770286976873586,0.7228400043860593,0.0187533403274015,0.2675787602797222,0.3207102610655415,0.0,0.1359436178435774,0.01517726340069,0.3488613821119137,0.4027911461589163,9.134120781371808e-05,1.0,0.7793654527638874,0.3659711629251547,0.3775237618064926,0.8452298938512249,0.0,0.5538937282028267,0.051593900971606,0.0,0.6123157935906802,0.0179449798006093,0.0369898002945446,0.0392661070671372,0.0217606316467063,0.0034008645583099,0.1745299390762376,0.5350440796255194,0.4093623082597296,S=c1[nH]c(=S)[nH]c(=S)[nH]1,2,1.918649592,2138.000001983262
934,0.4448163301155658,0.9404546533705572,0.065124012747679,0.0331461494168075,0.5735387133286342,0.1093760952868576,0.1359015894983363,0.0498232491654446,0.344938900253472,0.5159369221187554,0.1434997288016574,1.0,0.5984039025477778,0.3588599220476244,0.1627418216149153,0.8473948920498727,0.0386862609405393,0.5798290981839154,0.0651065893213124,0.0280895348853616,0.8562207139004999,0.0827626466945983,0.0722521736062012,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.174562184742857,0.487760754521891,0.0,CC(CCC(=O)O)C1CCC2C3C(OS(=O)(=O)O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,3,1.9643445,6000.000004199852
935,0.4426371927956252,0.7478620338075898,0.0208238484530572,0.2581243501426515,0.4178073916353411,0.0471633897729119,0.0098700962229651,0.0265055141974393,0.3488465106692433,0.4107038924382089,0.0095658209163945,1.0,0.5579817529137204,0.358879066454855,0.1871360343322265,0.9579984988660504,0.0,0.4050378116802937,0.0188933388408972,0.0,0.8568297461761317,0.067371270564244,0.023987070219644,0.1096168434046578,0.126405677855564,0.0646541118480453,0.0348592044720453,0.4878586823300027,0.0,COC(=O)C1C2C=CC(C2)C1C(=O)OC,2,2.322692624,1000.0000011410486
936,0.5956304242877934,0.9378582474408312,0.0175142025772481,0.0157233584247151,0.4338669753514913,0.0223844605761725,0.1437071696648069,0.0300523975116769,0.351351849789874,0.3759059831347204,0.0431636047345338,0.9001594058131004,0.796373168336577,0.3622739334693063,0.2318113416739425,0.8234993930546718,0.0056513233957859,0.5260359603613205,0.0592589931933693,0.085174477922515,0.8535448140749339,0.0145902112202397,0.0588434221765958,0.0157027214329445,0.017271424783737,0.0257489022073329,0.1749170613129988,0.4882535847749265,0.1491770907959088,COP(=S)(OC)SCc1nnc(SC(C)C)s1,2,2.195,2109.218281735012
937,0.5788509710199305,0.94142757323487,0.1273184346483501,0.0320192726506628,0.6719688905204636,0.1147173788776183,0.1359587298440303,0.1303430414881694,0.3449566427629502,0.4610739154690385,0.0145387629168595,1.0,0.7151287964141516,0.356842602006885,0.230458803314784,0.8461013239668987,0.0298045866342459,0.5103351147331039,0.1215351735780606,0.2140506114186351,0.8553560796136257,0.0594150811985031,0.1550246571907581,0.0,0.1972724565194569,0.0293014642453304,0.1745611153767569,0.4878236837962075,0.2472750005068485,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,3,2.263399331,5000.000003845343
938,0.5741374739139122,0.9388813719009006,0.0197034778994041,0.1140044660156169,0.4924065139613768,0.0362157852837298,0.1358736239107802,0.0427390015995629,0.3491389987219346,0.4441194536165063,0.0363120696369043,1.0,0.6036786589314267,0.357190694942237,0.2092098714544443,0.8450319574086148,0.0114845687697843,0.4173901517055461,0.0280203300946462,0.0529704682847307,0.8565546428813688,0.0306630375140423,0.0322727978877774,0.1789679415653208,0.0345428495674741,0.0338563526895898,0.1745125526955591,0.4879404485798025,0.0572956100143121,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1,0,4.219370994,19.999999982968777
939,0.4403630278062058,0.739839939778482,0.0233258773926641,0.2836370290822441,0.3993994833628368,0.0487071835181099,0.0106896098012746,0.0371019922822408,0.3524340149541072,0.3809075229541924,0.0090982735100735,1.0,0.5578543145596327,0.3574501556476789,0.1735117299558921,0.9509627156857596,0.0060587090966886,0.3785488033177211,0.0211634130134156,0.0,0.8538130463768698,0.0103605389184842,0.0244026635579102,0.0947099841047797,0.0190096627068851,0.0060459814369954,0.0347770354930503,0.4881771434405619,0.0,COc1ccccc1OCC(O)CO,2,2.1181661430000003,1509.9999984071299
940,0.4394218594639651,0.715186301089796,0.008008867950672,0.3304965689417877,0.3558880310832987,0.0126340903972739,0.0112440066816977,0.0119034857091006,0.3526077859503657,0.2969654947895051,0.0103079165089854,1.0,0.4710602384416982,0.3570160528633495,0.1856911349071873,0.9489175917899572,0.0,0.5975143527099762,0.0072663924857671,0.0,0.7110166119224061,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0347353072947134,0.4883122721703622,0.0,C/C(=C/c1ccccc1)CO,2,1.778,2470.9437313613016
941,0.995656334996714,0.768828817227142,0.0200637383954551,0.3169631134664352,0.4604561109213493,0.0108623524961243,0.0108753438037034,0.0149877504587259,0.3490726572437804,0.444391401705677,0.0197823962175663,1.0,0.6599802314172856,0.3574187824579178,0.2505610788362617,0.9510078929073548,0.0,0.4946992646847709,0.0182036960543093,0.050673107861276,0.9951925139178176,0.0622639823490518,0.0329619637104052,0.1843081284285853,0.082451171328256,0.0230110739429111,0.0608287759640651,0.413259597969303,0.2097181012172456,CCc1nn(-c2ccc(F)cc2)c2c(=O)[nH]ccc12,1,2.8360000000000003,375.306227112518
942,0.5755040407119021,0.7570706787755537,0.0133098438211365,0.2856663169700685,0.4478046157716701,0.011719501361781,0.0660692333902229,0.0258725069857828,0.3526364038746299,0.3531496961768651,0.0287893285198262,1.0,0.6517789759253664,0.3572406544848895,0.2172891172502019,0.949718085417535,0.0,0.5071549770249966,0.0120759325443149,0.1544512927705895,0.8533600578681908,0.020597102299143,0.0318754372207271,0.1433913160350122,0.088255949006193,0.0138395559296488,0.2040105766747762,0.4882402873342514,0.1411271275127369,CCOC(C1=NCCCN1)c1c(Cl)cccc1Cl,2,2.662289296,625.0000004155593
943,0.5956308817728193,0.711622385820905,0.010206061085928,0.2983915733949115,0.2987411711330998,0.0,0.0660657514833993,0.0103709377474063,0.3544878623437216,0.3464856040932114,9.134120781371808e-05,1.0,0.7489421799257624,0.3592712881622327,0.3969858718945948,0.9598758092330448,0.0,0.5662705946063462,0.0092598911657477,0.0,0.7345669208908162,0.0146520146520146,0.0246887240247431,0.0365114503477506,0.0048356959214902,0.0036275888621972,0.2040105688731105,0.5276569058761881,0.3076544512811529,Clc1ccc(Cl)nn1,0,3.4741579660000004,49.99999995420029
944,0.5956417495436328,0.7667778230546113,0.0284170312159781,0.3171937266040976,0.3775963146837248,0.0111906166149052,0.0103655278519492,0.0155837314916822,0.3490777570809175,0.4721356915325644,0.0205244918101572,1.0,0.7107149718834174,0.3576665386964908,0.240230438088236,0.9522136999650556,0.0,0.4446791797238815,0.0257825829277491,0.0,0.8572820997210651,0.0453041312915208,0.0325274027948758,0.0233287394257254,0.088255949006193,0.0129763869797601,0.0348579041053647,0.4869003841755653,0.313360021822362,Cc1n[nH]c(=O)c2noc(C)c12,2,2.218,999.7325614735834
945,0.0956299003088472,0.2583546176404503,0.0,0.2786409089803716,0.0,0.0,0.1355726322721561,0.006386438900231,0.317743662977508,0.1263596990661858,9.134120781371808e-05,1.0,0.4877382663668489,0.3674396706031617,0.1251620498981402,0.8508075960470417,0.0,0.7888098981816981,0.0139365313122968,0.0,0.1457446465006527,0.0,0.0049839481641874,,,0.0,0.1744982583449572,0.8019961440954952,0.0,CS,1,2.617777368,115.999999913365
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969,0.9967782243836838,0.9361519042788672,0.0113541439854312,0.2758494954552546,0.4280139598971969,0.0651741149767461,0.010754362294947,0.0101390340728975,0.3530366436427126,0.5020190898164808,0.009205005846731,1.0,0.6830028684841003,0.3573381279408044,0.3485691986136465,0.950675656325859,0.0401855890201169,0.5803543919096477,0.0103015391246565,0.0265388823119662,0.9967840095091874,0.0540369905351968,0.0481099869187871,0.0406282829902864,0.1121733866326072,0.0130524573380165,0.0608923441177552,0.4130980893464802,0.1601644067409327,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1F,0,5.019998958,2.2930000001664053
970,0.5740440571805665,0.7051351207926374,0.0253092895742195,0.3161716165282418,0.3345352372290951,0.0379022711918217,0.0038051203028196,0.0603865407668157,0.3524258177424204,0.2662046665402373,9.134120781371808e-05,1.0,0.5802903161838923,0.363833865414402,0.0993515278990396,0.982561609116606,0.0,0.5510436398042653,0.0229629496596684,0.0858951583658691,0.7120012102665263,0.0,0.0241562885304332,0.4829606071451564,0.2809734786801075,0.0,0.0347537225361848,0.4882608549198945,0.1335320464405542,OCCN(CCO)CCO,3,1.431014583,5529.999995507554
971,0.5754115782782361,0.9423331687689672,0.0346127199667451,0.0312125886369949,0.5263019153692833,0.0558503985567419,0.135944163375412,0.0379737470060626,0.3467271883797984,0.4578438979042846,0.0457616004906054,1.0,0.7506907384336282,0.358580839583944,0.2522043796113503,0.8448909429172659,0.0336698257072683,0.5343520523943621,0.0445573894147015,0.1104907295717229,0.8559452776442013,0.0522359836060675,0.0646494540726932,0.1444379337296061,0.1324776747533738,0.0705799216679727,0.2040017982328941,0.4879221058567273,0.142493937845449,CC(C)=CC(NC(=O)C1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1,0,4.644393287,9.999999989566007
972,0.5734048483778029,0.7312465565547837,0.0206021496862566,0.3417145446495193,0.4029432992201182,0.0,0.011684449199692,6.257541731269304e-05,0.3544952088973283,0.3211906626340551,9.134120781371808e-05,1.0,0.512167990599307,0.3566842470216604,0.2224180643152386,0.9473273688559636,0.0,0.5944082091795899,0.0186921930281424,0.0497618667987381,0.588501859776861,0.0231113592555256,0.011704544040074,0.1814961878691241,0.0274887336643547,0.012091962873991,0.0174351521125278,0.5357253993595431,0.1573687913679089,Nc1ccc(-c2ccc(N)cc2)cc1,1,2.77543016,308.99999996348083
973,0.4399148667559327,0.5199127822875328,0.00365407074566,0.3424974316815939,0.2363822512865371,0.011719501361781,0.0080729241804899,0.0067413735579888,0.352346882128136,0.3117342292360006,0.0205244918101572,1.0,0.4669148854654289,0.3598218193873891,0.1070075998095087,0.962545657771438,0.0,0.3733635860606954,0.0033153140209407,0.0,0.8533590844030615,0.0,0.0062803230638645,0.0730229006955013,0.0048356959214902,0.0,0.034752586255274,0.4882404258838453,0.0,C/C=C/OCC,2,1.376,3623.8867409265717
974,0.5732471021453016,0.7537273231390108,0.0103010748431283,0.3236717478378156,0.3607578458841398,0.0,0.0123753569823303,6.257541731269304e-05,0.3548302623535325,0.335128840281082,9.134120781371808e-05,1.0,0.4810624671674383,0.3559541064825944,0.2369719322962141,0.943752698805188,0.0,0.5708998639604406,0.0093460965140712,0.0484443559421124,0.6023730948214953,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0174252594180009,0.5357765469959715,0.1009968807217187,Nc1cccc2ccccc12,2,2.307720539,705.0000001451587
975,0.4422710425961003,0.7078307865536659,0.0104119242265286,0.3006151208738241,0.4743248331261959,0.0235816948864559,0.008954594395729,0.0127756549743119,0.3491238331464309,0.3897138436167878,0.1531672077302894,1.0,0.4322466556238266,0.3591371986853852,0.1091939042781173,0.9592939946036396,0.0,0.4098396505280574,0.0094466694204486,0.0280895348853616,0.856518291897252,0.0,0.0121549777007665,0.0346784363913144,0.0140064392381388,0.0,0.0348393177637442,0.4879542231405068,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC,3,1.617031111,7500.000005154289
976,0.5780922900418541,0.7753580190865308,0.0398820245848096,0.3223733412101641,0.4687989988985623,0.0111906166149052,0.0077720851771868,0.0292022659511323,0.3488936847847907,0.4717230444867823,0.0199652727488814,1.0,0.714361986173998,0.3598604355914502,0.2317698453250259,0.963370308866179,0.0111656055526925,0.46745716598584,0.036184694958783,0.0919533742435167,0.8573226234815831,0.0573497822800019,0.0600712905603454,0.0561488219701676,0.0709695006803319,0.020699519823967,0.0348606859369847,0.4868985019034277,0.3926661630247404,Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1,2,2.251260301,1549.000001682977
977,0.1421164055077366,0.7411096219349229,0.0,0.3166909764753722,0.4146392357748917,0.0,0.0116462281607276,6.257541731269304e-05,0.3545076401436804,0.2964977982937042,0.029998971518738,1.0,0.3893901712940543,0.3568097955090258,0.201767165340823,0.947910656130804,0.0,0.5792672357301272,0.0,0.0,0.5938195013289553,0.0250125535704988,0.0,0.1753791585674936,0.0426752498792811,0.012091962873991,0.0028804270421557,0.7851144676396971,0.0,Cc1ccccc1Cc1ccccc1C,2,1.713121216,3799.9999990738884
978,0.3457950849403908,0.7242508414439153,0.0,0.2539274660866178,0.2406707098182033,0.0,0.0663043625310912,0.010387105783961,0.352224701796586,0.2961821180227592,0.0253786122278261,1.0,0.5999106173045115,0.3624964921515519,0.2696953762564129,0.9747861215115422,0.0048004116184471,0.7286129047315426,0.0,0.0,0.4420152156968513,0.0,0.0165734015052177,0.1038034652613759,0.0145070877644708,0.0,0.2040224690994052,0.7939383708080712,0.0,CC(Cl)C(Cl)Cl,2,2.078686646,1229.9999988438235
979,0.5746752027665682,0.9352031853469492,0.0,0.2593375683012104,0.519659858042199,0.011091493833384,0.0109398052276785,0.0254591729411071,0.3526075043450648,0.3690414002682611,0.1715569480861754,1.0,0.3981088710664565,0.3572734816304256,0.109969235958898,0.9501844493496382,0.0,0.522771147373205,0.0,0.024338748829441,0.5754783951686732,0.0063445084526332,0.0073651668298987,0.0496534081555167,0.0447012572688559,0.0069812980203296,0.0175632432688704,0.5354331012498321,0.0495127105454013,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,2,2.580168114,1022.0000000218564
980,0.4404141034895847,0.9356418447367868,0.0109622122369801,0.0270382242469133,0.3974153363667593,0.0328512176329117,0.6409655433927473,0.0349432491466918,0.3524254054127892,0.5148403384076932,0.0491341348384037,1.0,0.6012473482652141,0.3627449576087148,0.1455036057283457,0.4909027247775656,0.00873915549145,0.4864314812397372,0.0099459420628221,0.1388755486000107,0.8539496654733882,0.0,0.0329007805595848,,,0.0,0.2040017837702909,0.4882797866118584,0.0,CCO[Si](CCCCl)(OCC)OCC,2,2.164441238,1648.9999983031473
981,0.5746711195761882,0.7268218285298031,0.0094419921217759,0.2713453131416568,0.3203385613453064,0.0,0.1355730186448157,0.0051611934663528,0.3473836763614591,0.2702570021477618,0.0285147803335563,1.0,0.55984411157485,0.3589581071792144,0.1750126498134773,0.8507605800590842,0.0,0.6349890145526074,0.0225031878019431,0.0258894014028364,0.59904541882401,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0148095695149779,0.1744982638505053,0.5354338545007432,0.1183990641903725,N=C(S)C1CC=CCC1,0,3.45098463,49.99999996261361
982,0.5765962833258167,0.711622385820905,0.0209663690888576,0.3566402300868335,0.2987411711330998,0.0117035302354748,0.0092924525163768,6.257541731269304e-05,0.3544878623437216,0.4434018984971927,9.134120781371808e-05,1.0,0.6731366453016034,0.3586367896095255,0.2104327724422574,0.9571576725790713,0.0,0.2508383223622853,0.0190226468633824,0.0779586980233016,0.9951917528890362,0.0146520146520146,0.0185359268084257,0.0365114503477506,0.0479013483916122,0.0060459814369954,0.0347619663817388,0.4876997307361104,0.2995081137013555,Nc1cc[n+]([O-])cc1,1,3.167,74.96359870192005
983,0.4399150996085241,0.5063098201342278,0.00365407074566,0.3432445769840375,0.2363822512865371,0.011719501361781,0.008215954797095,0.0067413735579888,0.3415462183338384,0.3210161280028392,9.134120781371808e-05,1.0,0.4924846045054522,0.3596986566764071,0.1426021339562097,0.9620139154444044,0.0,0.3779437680492723,0.0033153140209407,0.0,0.8533587637827627,0.0,0.0062803230638645,0.086088332830788,0.0145070877644708,0.0,0.0347525891316362,0.4882404209398181,0.0,C=CCOC=C,2,2.184526249,549.9999997509334
984,0.5763795615705953,0.9391396139277206,0.0854015320968348,0.0304729833736437,0.5416009982739222,0.1279310617224827,0.1358127338189888,0.0893783232476118,0.3489344193541789,0.5349842589032996,0.0363019469481683,0.5264232536994659,0.7445440977092127,0.3601554430195491,0.180589339449107,0.8693246520699985,0.052092698370262,0.1228445219387714,0.0845315278102045,0.0271096853185327,0.9948898059913712,0.0514628331553362,0.1085711177580556,0.0819570858674868,0.086051131112037,0.0238549685437267,0.1650984336691706,0.4879538925929303,0.1629205761983383,C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,3,1.421515534,18501.000012772052
985,0.5742389212293697,0.7539935555328843,0.0453136443714246,0.3089907145374271,0.5987607130915646,0.117480397943598,0.0112139358871795,0.1182143313220305,0.3488886163722139,0.4475718817003545,0.0285147803335563,1.0,0.5891005161117456,0.3572328917137045,0.1717638373050956,0.949846423992014,0.0118500928581839,0.376438759303118,0.0411127673712756,0.1145268778211588,0.8570917884065201,0.0315409103652178,0.0778616867079582,0.2654917113723471,0.0992825601035617,0.0090689721554932,0.0348858375306763,0.4878635273328758,0.0648065472802055,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,2,2.449099354,2150.0000004467456
986,0.5911426001611815,0.7051655302818934,0.0129337476988855,0.3071677817370392,0.2754659032859279,0.0,0.0057752441903125,0.0183580028414777,0.3418459691885369,0.2458283851808489,0.0190403006249754,1.0,0.6391669325069643,0.3620777585232893,0.1395422652591476,0.9736762953065116,0.0,0.5634760960917256,0.0117347030405344,0.0572634389105794,0.8585998071473202,0.0089724899003046,0.0189488600107334,0.0812606285304371,0.017271424783737,0.0108827665865919,0.0349000301760103,0.4858770312727207,0.3559648502643306,O=NN1CCCC1,2,2.046282669,900.0000004449904
987,0.5740450508999675,0.726187885082283,0.0049367564678635,0.2783229979277143,0.4635371768728319,0.011719501361781,0.007411588298317,0.0366962366736119,0.354533458662592,0.2702476026060669,0.1516728938563717,1.0,0.4491357599858417,0.360801055742544,0.1069626124728512,0.96745918177729,0.0,0.4967743858073442,0.0044790862233077,0.0836950248833439,0.8534770325272267,0.0154168328399009,0.0140117373190794,0.1241595193291605,0.016606469981961,0.0066230408305998,0.0347526266630613,0.4882403164599914,0.069829699068166,CC1CN(C2CCCCCCCCCCC2)CC(C)O1,2,2.051513705,2500.000001295868
988,0.5767132903341097,0.7124835121425407,0.0244224945070171,0.3542900386540209,0.3721286813703682,0.0247454898138484,0.0109127152837568,0.018088625809509,0.3418382240302821,0.354329450201151,9.134120781371808e-05,1.0,0.6710056346493736,0.3572482267872356,0.232909020557187,0.9500686401993976,0.0,0.5403661855174346,0.0221583664086492,0.0492196822288101,0.8546122338244542,0.0103605389184842,0.024265398318918,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0348070449532182,0.4876939571999635,0.2010634170477893,O=Cc1ccc(N/C=N\O)cc1,2,1.671209881,3500.0000014243633
989,0.5741130665855516,0.9390869493534056,0.0232150280092638,0.2591988216585584,0.4957530818629316,0.0354438884111308,0.0110833672926851,0.0501643654098369,0.3489073449669944,0.4288240890479534,0.0584224106444807,1.0,0.5491040729347015,0.3571621536991283,0.1495583644204566,0.9496223285974812,0.0112998879552949,0.4114159254656848,0.0210628401070382,0.0572634389105794,0.8565879717572409,0.0044862449501523,0.0317851737317661,0.1268581418810399,0.0217606316467063,0.0069812980203296,0.0348440002821767,0.48791286441557,0.106906558138777,CCOC(=O)C(CC)(C(=O)NCCN(CC)CC)c1ccccc1,2,2.73901435,610.0000005861983
990,0.5777791615092893,0.9349975625519916,0.0289396068805795,0.2701204155065714,0.4229777885543244,0.0,0.0092942285194891,0.0167244459819904,0.3252503266748322,0.3590431028502457,0.0389142321660431,1.0,0.5696072662083895,0.3586570670414464,0.1866377963944908,0.9572239595834026,0.0,0.5407651025981163,0.0262567123435282,0.0271096853185327,0.7231166310317838,0.0063445084526332,0.0322165973172062,0.0521474068576111,0.0072535438822354,0.0054076901935295,0.0178482850053042,0.5347867699155473,0.3790110143447208,CC(C)(C)/N=C(\NC#N)Nc1cccnc1,1,2.8929669610000004,278.0000003179937
991,0.5744108586469177,0.7313010287613213,0.0301272788455828,0.2701661140164562,0.4656863035523007,0.0,0.1359038200671979,0.010398747349375,0.3468283144508604,0.3322905583548667,9.134120781371808e-05,1.0,0.6460458091367091,0.3566871574883058,0.2589135225484749,0.8452307908406848,0.0,0.5924407519152008,0.0503870260950772,0.0497618667987381,0.5918923554556443,0.0188198835219952,0.0357439815432109,0.2081613909594419,0.0505470073738692,0.012091962873991,0.1745210539467928,0.5355611173902799,0.2300745542351903,NC(=S)Nc1ccc(-c2ccc(NC(N)=S)cc2)cc1,1,3.179592002,199.99999988746944
992,0.5737016429095869,0.9365231389053268,0.0151744888061917,0.2654093942124549,0.4548348305494167,0.0235816948864559,0.0114398179000405,0.0133465268276579,0.3489684740291561,0.463649790906331,0.0773713700616424,1.0,0.5147229370751136,0.3568752088092806,0.1467689129368131,0.9482034287810992,0.006048062309157,0.4619000173494996,0.0137677125051633,0.0308318529378149,0.8566161027221793,0.0102113322352919,0.0185665419986114,0.0857072013804278,0.0345428495674741,0.0052359735152472,0.0348394465250418,0.4879539253630367,0.0608583470802793,CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1,2,2.165311937,1800.000000629982
993,0.5760725702115794,0.7291578328538839,0.0237217680476652,0.1184431571128615,0.3993994833628368,0.0355504021401366,0.1356451966040506,0.0371098249748406,0.3490251942898467,0.4818548290549562,0.0287893285198262,1.0,0.7034897919970383,0.361806930568234,0.1731002885716553,0.8493788703367352,0.006048062309157,0.5039413984665382,0.0306100824338643,0.0559991900119529,0.8568556115905477,0.0103605389184842,0.0386003180802079,0.0413969558035082,0.0190096627068851,0.0157079205457417,0.1745016958053779,0.4876695451591473,0.1725443801155695,CCC1OCCS/C1=N\OC(=O)NC,0,4.06,19.01121904884335
994,0.581575935402977,0.7400291290737504,0.020732793602407,0.1184229389158861,0.4739599915166946,0.0239002950862021,0.1356454648153484,0.0108549505549534,0.3473316217052908,0.4282739244699525,0.0270061070720892,1.0,0.6999112630360383,0.3574325838954147,0.261475820076423,0.849322696599924,0.0048868076169572,0.4117898005391521,0.0278982058511879,0.0744943156421498,0.9952013103377348,0.023850946298045,0.0374891125726296,0.1890536219246884,0.0427692057931648,0.0112819549522427,0.2040017888869738,0.4852873686291896,0.0600542866290254,CCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl,2,2.457199742,1130.0000004549713
995,0.5956959151460446,0.7556598215003584,0.0186781211029513,0.2802611279429498,0.4747774174686279,0.0,0.0112917874346086,0.0407713888982868,0.354533458662592,0.3795245135057604,0.0762529319390908,1.0,0.5088043834616182,0.3568682901449272,0.1553428759121374,0.9483846604649612,0.0,0.5201561500944288,0.0169465347245918,0.1336900333988517,0.7166333974450732,0.050980967740359,0.0277682340677396,0.1662447540645693,0.0394553939308035,0.0284132106629288,0.0187795643767796,0.5276509276953798,0.2488978308310484,CC1CCCC(C)N1CCC/N=c1/[nH][nH]c2ccccc12,2,2.611909849,700.0000003581262
996,0.5732476555384054,0.7623356409189799,0.0250677962746689,0.2184443687126815,0.4347995558997539,0.0244962839219488,0.4201125942568677,0.0112589689847476,0.3472867714371264,0.3977673464070513,0.0292568759261472,1.0,0.7128944958912459,0.3572148656545267,0.3056829017628655,0.8652743348864468,0.0059250464290919,0.5806540882559301,0.0227438443993462,0.0468560405534941,0.8556558532361067,0.0187708746906008,0.034669702604796,0.1149828713769867,0.1284971402685741,0.0039269801364354,0.9999738153725156,0.4879528933656671,0.0644344120422246,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,2,2.569065186,1539.999999455184
997,0.3447085230851314,0.7398238812434802,0.0,0.2907260946446939,0.340340789041227,0.0,0.0660642299938651,6.257541731269304e-05,0.3524439408480068,0.2985939968240786,0.0174442522828825,1.0,0.5424957256426494,0.3570798689337556,0.2625599694861145,0.9491948725074698,0.0,0.5967625691705645,0.0,0.0514471734594843,0.5931639167879701,0.0103605389184842,0.0115092709535457,0.0912074114891395,0.0145070877644708,0.0060459814369954,0.2040105684522138,0.785535804087411,0.0,ClCc1ccccc1CCl,2,1.888497408,2263.0000025221834
998,0.5761587136935715,0.7114022645732047,0.0107088422177794,0.2865462926994525,0.4731319497032525,0.011719501361781,0.0109218001271678,0.0158880257640368,0.3527075814713686,0.3313251995981258,0.0669617955404196,1.0,0.5198855910937862,0.3572750547373596,0.1728733232796253,0.950181071836555,0.0,0.4865887136506597,0.0097160611339595,0.081342667216969,0.8533594746512808,0.0126890169052664,0.020664203170171,0.1209373303529971,0.0048356959214902,0.011818083169926,0.0347526010510409,0.4882402731267278,0.1241887564741176,CCCCCC(C=Cn1ccnc1)OCc1ccccc1,2,2.047393993,2549.999998620366
999,0.4394830744697926,0.727958413689237,0.016017735901344,0.2957051995549853,0.3203385613453064,0.0248599294446001,0.3192039304198608,0.0174158702647717,0.3530655754008465,0.5008778773765628,9.134120781371808e-05,1.0,0.653662099173727,0.3269200529630803,0.2497482935153583,0.5149273904540693,0.007065613676335,0.6095755389906541,0.0145327849715342,0.0,0.7123038991315882,0.0051802694592421,0.0179929158778232,0.0392661070671372,0.0145070877644708,0.0069812980203296,0.0347581864337583,0.4883690546606505,0.0,OB(O)c1ccccc1,2,2.216885978,739.9999994563515
1000,0.6089436290199541,0.7464920552730023,0.0286149765434786,0.3279438838592853,0.4397602959169572,0.0,0.0109030055705331,0.0305662457911208,0.6191452380448097,0.3854650851271025,0.0097486974477096,1.0,0.6003879117206837,0.3572733821205893,0.2529334338704129,0.9501842901364744,0.0,0.4795912848557275,0.025962177403423,0.0828510900923551,0.7354188130468198,0.0326731394206528,0.0408932095516174,0.1010989546178396,0.0190096627068851,0.0181725328372482,0.01954717154813,0.5229658383791029,0.4527874923852179,c1ccc(Cn2ccnc2-c2nn[nH]n2)cc1,2,1.75251516,3999.9999963716923
1001,0.6023637560315425,0.9398592815515916,0.0325936776262396,0.0331981087960383,0.4114243630592054,0.0320905086442613,0.1358648957307813,0.0274230795519159,0.3457302641040927,0.5155734527330406,9.134120781371808e-05,1.0,0.7591006000269288,0.3574271895953604,0.215612724147826,0.8476076136392602,0.0102277656039278,0.4637754139272583,0.032582029776764,0.0865446392749989,0.8550296477206684,0.0094099417609976,0.0436149736080659,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745521696171241,0.4879630453047529,0.2492515360857137,CN(C)c1ccc(N=NS(=O)(=O)O)cc1,1,3.582178932,60.00000000220515
1002,0.5736096083190627,0.9378600084241964,0.0292404837783804,0.0157232733053622,0.4934498263235665,0.0578283489873034,0.1437063496934766,0.0388741823923562,0.3488669497922071,0.4647720304851897,0.0292568759261472,0.8871596194136125,0.7095898376462152,0.3571897763458252,0.2052246857065948,0.8235000675047252,0.011699385704943,0.4619910396086847,0.0506671934771286,0.0622072743309023,0.8567128574611086,0.0094099417609976,0.0569413158824687,0.1266579204276644,0.0427692057931648,0.0060459814369954,0.1749161608126154,0.4879054900855658,0.0517996566947081,COP(=S)(OC)SCC(=O)CNC(=O)Oc1cccc(C(C)C)c1,1,2.95719366,432.0000000349313
1003,0.5769657704821818,0.7286675047509698,0.0094182386824758,0.2832885783056196,0.3865216951279335,0.0,0.0110078205874141,6.257541731269304e-05,0.3253655452312546,0.3163601914362506,0.047463739750718,1.0,0.4590327362956648,0.3572061498964965,0.1794195330128239,0.9498612477313584,0.0,0.503077488679597,0.0085451051525655,0.0,0.7230439914867156,0.0051802694592421,0.0057669333124704,0.1121140753375399,0.0145070877644708,0.0069812980203296,0.0177824042423224,0.5348787884165701,0.0835013932686053,CCCCC(C#N)c1ccccc1,2,2.075236252,1456.999998927073
1004,0.5742235251303638,0.7516480436013138,0.0098735129357271,0.2854707408932733,0.5532585715928913,0.023439002723562,0.0116697591937579,0.0453457923487375,0.352722407204703,0.3499847978937119,0.0374300409808614,1.0,0.519946733875966,0.3568920282048076,0.1971689407393445,0.9483042308885872,0.0,0.3750379861438713,0.0089581724466155,0.0821443723099485,0.8537613758827522,0.0453941662638755,0.0280037549398122,0.4024932129527158,0.1014178258656448,0.0424952134264645,0.034764932687027,0.4881801311502947,0.0875873131639215,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,2,2.632027847,1000.0000003572999
1005,0.5735140826089589,0.941240162017492,0.0255864130327203,0.0157216594015547,0.4862250197692807,0.0432109831467479,0.1437068291007132,0.033344287068647,0.3467882655005424,0.4113131907733812,0.0661952178715434,0.8870044398315077,0.7044860066198619,0.3574733679317159,0.1925064425916949,0.8235003511560394,0.0156002977891903,0.5301441024335514,0.0503618828684829,0.0537990565294276,0.8550903445430239,0.0044862449501523,0.0585007659530732,0.0543249927372835,0.0068541694676734,0.0069812980203296,0.1749166712199192,0.4879579710038616,0.0539857338311956,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,1,3.1663940630000003,270.9999999252106
1006,0.5764519557311856,0.9356507367443772,0.0256418377244205,0.0276665701021923,0.4694275947929368,0.0335988353086106,0.640965559200898,0.0262844179773774,0.3418360556142226,0.7694285582443682,0.0898142321405868,1.0,0.6241701955296901,0.3604377521623255,0.1546578142775882,0.4909010081513075,0.00873915549145,0.4741756407409337,0.0232646683788006,0.0249330279461046,0.8550761069445647,0.0,0.0475569117623989,0.0414000932684704,0.0072535438822354,0.0,0.139924314535802,0.4877820718937781,0.1767924980846921,C=C[Si](O/N=C(\C)CC)(O/N=C(\C)CC)O/N=C(\C)CC,2,2.19517153,1999.9999998431665
1007,0.4435447432181383,0.7671137328041856,0.0171618598942971,0.3135448159367165,0.4409487327457537,0.0218569998443633,0.0123163394947625,6.257541731269304e-05,0.3490323058864598,0.4579842583103226,0.0307410671113289,1.0,0.5348602682304017,0.3560819140354623,0.2457421634448269,0.944227512171485,0.0,0.3676362826245676,0.0155708410409295,0.0980044762268939,0.8580486620361347,0.0562672413314682,0.0193748728472935,0.1287009156196192,0.1694229344163484,0.0204548359342624,0.0348860876538503,0.4877641193840193,0.0,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,3,1.3583616509999998,10000.999994238618
1008,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,1,2.81727295,450.000000497621
1009,0.5747179193093974,0.763126419533612,0.005103030542964,0.2628958840801838,0.3879157823126941,0.0,0.0663566258022935,0.0051008047451051,0.3528143056964455,0.3809323121785883,0.0072276769817108,1.0,0.6202473878658852,0.3585421998391844,0.5389532757701858,0.9558117466623538,0.0048004116184471,0.5578124610321454,0.0046299455828738,0.0,0.7167498915575241,0.0182534351379825,0.0412055465077724,0.086088332830788,0.1174785285572153,0.0030418257338603,0.2040473007536897,0.5354241596533129,0.0957891164429916,Clc1nc(C(Cl)Cl)c(Cl)c(Cl)c1Cl,2,2.225191959,1785.0000018397568
1010,0.4422695907162239,0.7089115835457183,0.0104119242265286,0.2851342039901407,0.3803612977764335,0.0235816948864559,0.0069924539383867,0.0127756549743119,0.3491055283197851,0.3902417588684853,0.0781134656542333,1.0,0.4605344185908996,0.3609730895462292,0.105958613495402,0.9681789692328584,0.0,0.410269864575486,0.0094466694204486,0.0280895348853616,0.8565175355986158,0.0,0.0123563852896392,0.0429543208272839,0.0072535438822354,0.0,0.0348392725638582,0.4879543526759721,0.0,CCCCCCOC(=O)CC(C)C,3,1.395139936,7499.999992486637
1011,0.5752790668442069,0.7612177296271049,0.0206694510976068,0.2981327641741545,0.4680741701982104,0.0227906934468565,0.0660274061341796,0.0105255839290599,0.3488464766995952,0.499022744329974,9.134120781371808e-05,1.0,0.6576440327320513,0.3569899217986871,0.2989765986718518,0.9486960665807916,0.0057133850297982,0.4250648784463036,0.0187532551498715,0.1014821512705185,0.8580832596353328,0.0588622308370099,0.0314854662735254,0.2157399513882331,0.0950664695424883,0.0240128410073673,0.2040017862485849,0.4877627680811779,0.0665583978482437,Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21,2,1.914874837,3499.9999968435327
1012,0.4435439851311462,0.7610730378855357,0.0171618598942971,0.3193830082929642,0.4067921895450093,0.0218569998443633,0.0120405186995599,6.257541731269304e-05,0.3490717019115906,0.4585071160658009,9.134120781371808e-05,1.0,0.5478968668201051,0.3562902247625224,0.31367989522978,0.945219850946711,0.0,0.3704165264233582,0.0155708410409295,0.0501023048547095,0.8580411500276505,0.0445720241350134,0.0194721023992323,0.1629157596097415,0.0737783374074686,0.0162144253082631,0.0348860624115503,0.487764165145543,0.0,O=c1ccc2ccc3occc3c2o1,1,2.762044496,321.99999986347825
1013,0.4426002387952439,0.7085475211647403,0.0208238484530572,0.276113534586534,0.4749748422044856,0.0471633897729119,0.0073312989171586,0.0254887345313112,0.3488704371046865,0.393627364236304,0.1167534800811477,1.0,0.4813937836760906,0.3608891840019691,0.1172174662388172,0.9678365951960076,0.0,0.4098253496601818,0.0188933388408972,0.0561790697707233,0.8568320326677593,0.0,0.0248604991998743,0.1339259635928686,0.0154739299563661,0.0,0.0348577857237127,0.4878635274678566,0.0,CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC,3,1.747837381,5619.999998956537
1014,0.5736004983663643,0.7410120689783238,0.0280884419723272,0.2725069455757438,0.4960544608666765,0.0487071835181099,0.0111087488490287,0.0364679988535633,0.3526173938569731,0.3849750992653467,0.0473619454070272,1.0,0.5591848101370805,0.3572189303838083,0.1784661683547933,0.9498305633044916,0.0060587090966886,0.3801528949429352,0.0254844560981304,0.0528631719455289,0.8537616501049071,0.0200093536607532,0.0313152610528922,0.179278137682283,0.089060171975408,0.0122172715355769,0.0347765957442958,0.4881787080034759,0.0515845760774702,COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O,2,2.41315826,1279.9999998873932
1015,0.6153189201920555,0.7491689220552644,0.0526851283675448,0.2682603430325451,0.4577238666233002,0.0243535917590549,0.00857816882793,0.0338365425656301,0.3413531020357219,0.4557894392622015,0.0468943980007062,1.0,0.7192734810235509,0.3592926489951118,0.2082432571533455,0.960107454582376,0.0294030837883992,0.4994079052579217,0.0478008656453727,0.101025514360823,0.8560891951521872,0.0450931211765536,0.0568516067672886,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0348211988947334,0.4879707578723715,0.3220133483762438,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,2,1.937795219,3084.000001266357
1016,0.5761071670015656,0.9389945125110616,0.0319364991389378,0.029993155166494,0.4852714636423983,0.0575097750020518,0.1357824877657196,0.0527063764447742,0.3490406867814917,0.4931032148311242,0.0600894783609775,0.8391747062934254,0.7278738247090712,0.3622057894699828,0.1598202035794872,0.8490252080575426,0.0137371151221802,0.5428974212101391,0.0506743772561555,0.0572634389105794,0.8569211983169907,0.0,0.0720561896174585,0.0129087470659252,0.009937452469845,0.0,0.1745115627782338,0.4876530059896358,0.169237434745218,CCOP(=O)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C,1,3.588,100.05328625040435
1017,0.5742470714419261,0.7293472358507225,0.0142283101407391,0.2846088775129028,0.512092723400719,0.0243535917590549,0.0112049952768022,0.062014344490443,0.3526834694055901,0.3125085747004939,0.0275796855209143,1.0,0.5281429984881401,0.3572445512128674,0.1694896632952728,0.950029200696904,0.0,0.4959947067478641,0.0129092509114419,0.2028939538971894,0.8533482247514904,0.0207210778369684,0.0270441619342521,0.1956786858360941,0.020159000138668,0.0248453626272512,0.0347607116399872,0.4881987601531218,0.1071880932130448,COC(CN1CCN(CCC(O)c2ccccc2)CC1)c1ccccc1,2,2.743428915,639.9999998993364
1018,0.4422701752782934,0.7299246589555259,0.0104119242265286,0.3162298383434674,0.4100696414923707,0.0235816948864559,0.0109577215164609,0.0127756549743119,0.3491232414711492,0.4115155984040669,0.029998971518738,1.0,0.4962090272786476,0.3572504129944393,0.1838293361736334,0.9500650410709518,0.0,0.4146269514430286,0.0094466694204486,0.0524705134128119,0.8565239267725241,0.0063445084526332,0.0123877463057353,0.0955050666797093,0.0160333704833553,0.0069812980203296,0.0348392856770171,0.4879543225649532,0.0,CC=C(C)C(=O)OCCc1ccccc1,3,1.435141199,7500.000007261991
1019,0.5740549528711403,0.7490376512589108,0.0080405392030721,0.3071526695682803,0.4379580579736281,0.0118621935246749,0.0112251045700283,0.0126500513786984,0.3491269859396684,0.3568765625537206,0.0496900265284907,1.0,0.5066234639769275,0.3570128317672913,0.179210006746567,0.9489453593691852,0.0,0.513570168403001,0.0072951276018749,0.0778936313821091,0.8556559521294591,0.025577702784459,0.0132936073576003,0.1728660296142715,0.0562755487149115,0.0138395559296488,0.0348051403518375,0.488020805319668,0.082206873861246,CC=C(C)C(=O)N1CCCc2cc(C)ccc21,2,2.018024934,2199.9999987406923
1020,0.602734749271914,0.9414269892317162,0.1064431204101427,0.0320192611725102,0.6431233333925092,0.1131735851324204,0.1359585716989808,0.0486785063401306,0.3449566433368248,0.4716145213148105,0.0247553382180313,1.0,0.725243894297515,0.3559451356102794,0.2814788480175283,0.8461018567755939,0.0584951845903338,0.5370617961903368,0.1025951401734881,0.1520593136514808,0.8561228216152018,0.0694127715978905,0.1191448286509046,0.5159887709547745,0.2968316453559813,0.0313531867606905,0.1745611053752433,0.4878236837961015,0.1655463601639099,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1,3,2.011301975,7499.999996895115
1021,0.5741028012814289,0.9356438080581,0.0170074625388467,0.0270431139745062,0.4577290787701038,0.0328512176329117,0.6409655519522564,0.0600356459225051,0.6191337353922046,0.5372798103324473,9.134120781371808e-05,1.0,0.6477877892509233,0.357451599836187,0.1927532608408073,0.4909026807657056,0.00873915549145,0.4900470185211475,0.0154307573499039,0.1107760917652382,0.8539514796859459,0.0063445084526332,0.0427971871021757,0.0507887378371317,0.1111554186966861,0.0069812980203296,0.1399243113916689,0.4882797919987679,0.1410257979618386,c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1,0,5.929264068999999,0.3300000003166567
1022,0.4422974546675624,0.935196903938047,0.0140659949721886,0.2653809603366258,0.4750782930252039,0.0353011962482369,0.0102080913108172,0.0251164715895361,0.3490696837020257,0.4135594091157214,0.1165604808610965,1.0,0.464645357656772,0.3579568318172629,0.1221824010975928,0.953484921894188,0.0,0.4148069978868748,0.0127619834413893,0.0576847491754266,0.8565668625311581,0.0,0.0182788260649381,0.0999504972476388,0.0228294064501294,0.0,0.0348414453810933,0.4879386207193199,0.0,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,3,1.491987405,10000.999997188737
1023,0.5751825417770051,0.7494057217852983,0.0168966131554464,0.2782740807981612,0.4474012952457056,0.0347594007005372,0.0097021447653394,0.0244471805731109,0.3491481669936531,0.396567415968116,0.0768121510003667,1.0,0.557887419198895,0.358460404259171,0.1584563030032906,0.955939855538923,0.0,0.3632948746697916,0.0153301844435265,0.0,0.8559544498959614,0.0311114102492714,0.0260444008215088,0.1093988801892533,0.0654095241471157,0.0382461835463201,0.0348219535765625,0.4877006890550147,0.0758720563281709,CON(C(=O)c1cc(C)oc1C)C1CCCCC1,2,1.822745619,3780.000003531407
1024,0.4423136193919816,0.7435034752347377,0.0215245749124091,0.32305763211745,0.4378698917157052,0.0363584774466237,0.0125498902099372,0.0171051647851753,0.3468393862014318,0.4018014126643211,0.0197823962175663,1.0,0.5348602682304017,0.3558456425538779,0.2457421634448269,0.9431872933138424,0.0059250464290919,0.525952228259797,0.0195291032847829,0.024338748829441,0.8558242232306444,0.0246018744816055,0.0169970423694191,0.2216184736215212,0.0692066715822917,0.0104719470304945,0.0348430867082287,0.4879126542192951,0.0,CC(=O)c1ccc2cc(CC(=O)O)ccc2c1,2,1.814337034,3499.9999973920776
1025,0.5886733838130909,0.7512713844833687,0.0331439656366911,0.2853111096736394,0.529083295098105,0.0479352866455109,0.0115732725351775,0.0409698916555727,0.3473036056206173,0.455546626901929,0.0491308074672149,1.0,0.6194250535481829,0.3568639680476435,0.2268573995992556,0.9481929717403652,0.0,0.4198400726847515,0.0300712990068425,0.1092568343946558,0.8556916931042207,0.0390496578112422,0.0457513874998339,0.3038636954974908,0.1752734782196761,0.0179852522722311,0.0348147408223561,0.4879944968760733,0.1398629597783308,CC(=O)N1N=C(c2ccc(/N=C(/C)O)cc2)c2cc3c(cc2CC1C)OCO3,2,2.8009643910000004,599.9999997025446
1026,0.5741106418223085,0.7367163718238098,0.0285793463845285,0.2812516837378345,0.4120971623618438,0.0237243870493498,0.0110006238586499,0.0121308184724342,0.347278198057061,0.4019818482780832,0.0285147803335563,1.0,0.6117310944836437,0.3572100331270012,0.190038111946487,0.9498649264526254,0.0059863973747327,0.5554720318528006,0.0259298503978017,0.0,0.8558262000300725,0.0051802694592421,0.0234987206235054,0.1068229665372635,0.0456588129002588,0.0069812980203296,0.0348150422136474,0.487971227611537,0.1511825766876601,CCC(C(=O)NC(N)=O)c1ccccc1,2,1.999884201,2062.9999989079993
1027,0.4413987932768688,0.7108406848341687,0.0067578534808685,0.3153982540834163,0.3327143809122252,0.0118621935246749,0.0095459807911298,0.0059087712177403,0.3473184112710508,0.2889164054843206,0.0591645062370716,1.0,0.4448694091230672,0.358524239416546,0.120525499581774,0.9562929228318354,0.0,0.5191668446053322,0.0061313553995079,0.0280895348853616,0.8556366502639452,0.0,0.0056117147791084,0.0539591394899582,0.0036267719411177,0.0,0.0348050470490429,0.4880211931097429,0.0,CCC(C)=CCCC(C)=O,2,1.597334833,3543.9999965842044
1028,0.9956565416183508,0.7696927807109202,0.0473603990577802,0.3138700873530367,0.50603193750753,0.0711211250289502,0.0116518424430451,0.0344955691903898,0.3468506905445442,0.4446713113896965,0.0205244918101572,1.0,0.7158446474311635,0.3567226558398827,0.2600713976882039,0.9475346135482252,0.0336784095495016,0.4099479244663828,0.042969774249744,0.1017552622828145,0.9953538666815795,0.0277712584028973,0.0540261999442564,0.123080527032643,0.2659151534713025,0.0082777992491075,0.0608287926041947,0.4132594323919398,0.10054449029622,COC(=O)c1c(C)nc(C)c(C(=O)O)c1-c1cc([N+](=O)[O-])ccc1F,2,1.997867973,3500.0000015214973
1029,0.5815865305065995,0.7461933764700575,0.0401512302302104,0.3217495975546782,0.4006958141015088,0.0248148841216949,0.0107048571570567,0.0234963835397564,0.3473336050648332,0.4458760199262591,9.134120781371808e-05,1.0,0.6941477938435221,0.3573987330834229,0.1941983411381857,0.9509272900747407,0.0048868076169572,0.5252166030644987,0.0364289434456995,0.080051535166625,0.9952009517023168,0.01366484520812,0.0362816965535217,0.0896593703181609,0.0239506741958061,0.0052359735152472,0.0349593870802201,0.4852873263057004,0.2584181742954093,Nc1ccc(NCCO)c([N+](=O)[O-])c1,2,2.294893697,999.9999990239728
1030,0.5741877450372892,0.9363822782130692,0.0506858805597893,0.1159541077334402,0.5632360419113559,0.0708877768222617,0.1356455492675522,0.0514736175707387,0.3488839425017239,0.4518592495600816,0.0714860138203686,1.0,0.6708630373362656,0.3570717960178051,0.2433278365172397,0.849347069412374,0.0519938515803896,0.450291826859143,0.0550744419101668,0.0451058189385285,0.8571780979804596,0.1761937619257535,0.0641712831284945,0.2236066433905019,0.2351676272846305,0.1614396431429841,0.1745017055785433,0.4878825828765558,0.1112725722327504,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21,2,2.682623349,1000.0000010680734
1031,0.9965228891935748,0.9361498864683212,0.004762564579663,0.2753987580382908,0.4233743765842199,0.032587057488373,0.0111531302312037,0.0127861782699873,0.3524256287234846,0.4638930504257536,0.0480278968049604,1.0,0.5872708960027341,0.357072311260411,0.173554473569331,0.9491934771913024,0.0116527067245972,0.609452922215254,0.0043210430847147,0.0264315859727644,0.9966160988419894,0.0088432731222457,0.0232293055054101,0.1082663266908517,0.017271424783737,0.0060459814369954,0.0608763014505739,0.4131886686784495,0.0750951349758297,CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,1,3.074067788,194.99999995031624
1032,0.581574770585733,0.9365758179946514,0.033096458758091,0.2180218610625906,0.3178799619662712,0.0374489745189689,0.2091794253487421,0.0332179095280838,0.3473105286335752,0.440147675121071,0.0066550365435856,1.0,0.7881643959197243,0.3626263566671561,0.2132012064449559,0.9749609972541994,0.0224178118835179,0.5165708209076763,0.0300281963326807,0.0912279248202536,0.9952006985727349,0.0,0.0346408705805814,0.0220629595605014,,0.0,0.5908965418057593,0.4852865210088145,0.1367654160646826,O=[N+]([O-])C(Br)(CO)CO,1,2.861671243,275.000000242547
1033,0.5769655350831744,0.5094703587036159,0.0130723094281359,0.3215296279768754,0.2654883583347613,0.011719501361781,0.0051995093940373,0.0134201716986649,0.3252538853667625,0.3096697453956338,0.0197823962175663,1.0,0.5811395614472971,0.3622853115155232,0.1366835041471545,0.97554684495775,0.0,0.4939401951776428,0.0118604191735062,0.0289035036829259,0.8532390737461353,0.0,0.0119917300313616,0.0258174941318504,,0.0,0.0347525392305218,0.4882404241474738,0.151945344251301,CCOCCC#N,2,1.4910682709999998,3199.9999988186373
1034,0.4429317721971459,0.9377233233801464,0.0171697777073972,0.2512120620434437,0.3781056412895462,0.0354438884111308,0.0093941685705462,0.012131138249959,0.3489267920265541,0.422657489844786,0.0292568759261472,1.0,0.5597969873106867,0.3587328644579296,0.2076249197266738,0.9572804073572037,0.0053748415262029,0.4774321055413168,0.0155780248199565,0.0,0.8573366875416957,0.0659660192900876,0.0183327317821974,0.0617416385255424,0.0274166778706938,0.0311896244107762,0.0348666851750148,0.487942494392541,0.0,CC12CC=CCC1C(=O)OC2=O,2,1.843,2385.4389207697714
1035,0.4394282311757875,0.7395709601826661,0.008008867950672,0.2963029680508555,0.3209050782801613,0.0126340903972739,0.0660688284698097,0.0052246875684245,0.3543451502614699,0.3604303810511399,9.134120781371808e-05,1.0,0.6773267710175536,0.3574549360070401,0.3421571614352787,0.9507218927333076,0.0,0.631890353325207,0.0072663924857671,0.0219728006738215,0.7122058343188888,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105697060033,0.4883122468319801,0.0,Oc1ccc(Cl)cc1Cl,2,2.069180797,1390.0000007242322
1036,0.4422688432047137,0.7078135224805608,0.0104119242265286,0.3201038882850717,0.2920513742951754,0.0235816948864559,0.0054170813081825,0.0127756549743119,0.3490252010708789,0.3892634190324571,0.0394734512273189,1.0,0.5048191033865701,0.3624055509651959,0.1143505040082547,0.974901310224328,0.0,0.4102139512744163,0.0094466694204486,0.0280895348853616,0.8565170987491248,0.0,0.0121095152378122,0.0213118718430335,0.2532433606054061,0.0,0.0348392484957453,0.4879544252477072,0.0,CCCOC(=O)CC,3,1.065013176,10001.000001822813
1037,0.5742239107017333,0.7542675576743728,0.002565371444407,0.1182789131630826,0.4999300291341857,0.0,0.136014952932124,0.0350468468143222,0.3491352268911609,0.3346229481100446,0.034971913519203,1.0,0.5803802721718888,0.3574210342063036,0.2303165451364323,0.8434837709491015,0.0,0.5255602842384545,0.0320288787916883,0.0966321585658624,0.7147330897242592,0.0324013516418952,0.0341699392212841,0.2156004700342418,0.0708467183398627,0.0195428838084158,0.1745308701657229,0.5355375754850792,0.1144360157204887,CCN(CC)CCSC(=S)N1c2ccccc2Sc2ccccc21,2,2.029499729,3499.9999974931784
1038,0.6027276419716536,0.9421813113527482,0.137496783388428,0.0320144655522183,0.6281967652773511,0.1647205120236692,0.1360414068979299,0.081579219319836,0.3449565407240395,0.4743269497615884,0.0323692842114697,1.0,0.7926549478229149,0.3567825204171291,0.3059274746903078,0.8460926317489162,0.1054996596426602,0.5232561122111141,0.1367899283418041,0.0514198157113353,0.8565817999954218,0.0654062725540206,0.1472624551223172,0.3696352264201805,0.3025336541189292,0.024183925747982,0.1745798877552221,0.4878236837826534,0.1255220480373496,Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(N=Nc1ccc(N=NC3C(=O)c4c(O)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2,3,1.886292729,10001.000005515498
1039,0.5742341419902963,0.9378264826821376,0.0724123597062491,0.2485642206132764,0.6335291470933138,0.1562972581709127,0.0086932458364291,0.1513418112247502,0.3488879906854237,0.4038804702919698,0.2644832032253054,1.0,0.5415858914580519,0.3599507326568589,0.1314793103086367,0.9630543689217334,0.1009974700791426,0.4161413751100137,0.0656992510910363,0.1943965993975377,0.8568136715029949,0.0347119811141444,0.0878954224512323,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348954197057286,0.4878901158648587,0.0242195133613526,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,2,2.77,1270.2251152698964
1040,0.5754061175032146,0.7303228907204828,0.029489894891031,0.3134971908907589,0.4979982855281286,0.0118621935246749,0.01094892136683,0.0557215078663688,0.3491596804090295,0.3657112001790225,9.134120781371808e-05,1.0,0.5833256952925324,0.357240726288913,0.1897752059011774,0.9500444245195117,0.0,0.4881133994965429,0.0267559849859018,0.2481196842790811,0.85564753947877,0.0261458908480025,0.0400226522963881,0.1560484221709682,0.01864013231114,0.0223364382171169,0.0348051682509093,0.4880205811851459,0.2676198961916325,Nc1ccc(C(=O)NCCN2CCN(c3ccccn3)CC2)cc1,2,1.968370858,3500.000000763178
1041,0.5740462878454824,0.728899689987372,0.0112037055365308,0.2830926218120941,0.418902466209058,0.023439002723562,0.0106848828574397,0.0389929809996278,0.6192057409962634,0.3223408559922834,0.0181052058123334,1.0,0.5661285829396122,0.3574511284287615,0.186830244463846,0.951092359448366,0.0,0.4796140572878453,0.0101650473231443,0.0821443723099485,0.8535416020669867,0.0390176478732861,0.0199617682603392,0.1252791321314412,0.0131805639594216,0.0346758118201203,0.0347632837252342,0.4881935626297007,0.0921193434887012,c1ccc(N(CC2CO2)CC2CO2)cc1,2,2.032,1906.768536512894
1042,0.5741784971566612,0.941206140786648,0.0297986896019319,0.0315775443940017,0.4912357058049343,0.0326887160952503,0.1359127835778967,0.0146687638973043,0.3468430827998487,0.4361960702507088,0.0357384911880792,1.0,0.7184826446808444,0.3570784711268203,0.2608099065924193,0.8463990030495795,0.0159353717681372,0.5542286249194017,0.0300461557802481,0.0468537340731906,0.8557270725247837,0.0385466625757683,0.0439885154491129,0.2061478921947172,0.0498418839463487,0.0334963092247097,0.2040017897775788,0.487932994073801,0.1087095776509943,O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2,2,2.54509301,999.9999993596057
1043,0.4422946926037245,0.7399350336714692,0.0140659949721886,0.2980366322946938,0.4326847416931372,0.0353011962482369,0.0660273371665353,0.019454453114988,0.3491178639564228,0.3912466201460096,0.0394734512273189,1.0,0.580240610663992,0.3572145730860339,0.1913036924032252,0.949722017388928,0.0,0.3799514973267306,0.0127619834413893,0.0500623355591832,0.8565357986009678,0.0161929921688284,0.0247258457253612,0.1195131538982542,0.0259022648753354,0.0052359735152472,0.2040017850496958,0.4879395537516979,0.0,CCOC(=O)CCCOc1ccc(Cl)cc1C,2,2.257186585,1419.9999992859503
1044,0.5740445659038518,0.7520974690154874,0.0122448979591836,0.302499049456883,0.4578571153911768,0.035158504085343,0.0107090253659365,0.0449002043134802,0.6348460314234313,0.4179913390448583,0.0285147803335563,1.0,0.5580277244397915,0.3574372110224847,0.1687103093499485,0.9508595197159408,0.0,0.383584172107868,0.0111097142651891,0.0286317194552897,0.8540135996451373,0.0284434671188973,0.0277633707030681,0.1226328035433306,0.0345428495674741,0.0269776244217971,0.0347734116519294,0.488186260051916,0.0725565956921309,c1cc2c(c(OCCN3CCCCC3)c1)OCCO2,3,1.4205118840000002,9999.999992333183
1045,0.5769656302103254,0.7120946959573178,0.0094182386824758,0.2981299348535876,0.3393856085403106,0.0,0.0660272080442756,6.257541731269304e-05,0.3252550658146542,0.3194967075908542,0.0095658209163945,1.0,0.596463602876319,0.3572436500377546,0.2928661252877212,0.9499154512721444,0.0,0.502496624422268,0.0085451051525655,0.0219728006738215,0.7230255242989225,0.0125062767852494,0.0115409517947181,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.2040017822044795,0.5348788203581842,0.1073993686908237,N#CCc1ccc(Cl)cc1,0,3.481717738,49.99999998290718
1046,0.5742379609636521,0.7397317996170322,0.0147983926839406,0.2713418623303222,0.3356353979242673,0.0237243870493498,0.0660252496052067,0.0365178863197763,0.3472433210259917,0.3928913062782788,0.018242276453929,1.0,0.6957688817111589,0.3617150648499163,0.1780584371775537,0.9710604523149384,0.0053372199503231,0.4922067940465263,0.0134264830013828,0.0616637058756298,0.8558251308941055,0.0,0.0235319956241478,0.0755652317859933,0.0345428495674741,0.0,0.2040017818034852,0.487971292829232,0.1230692947314725,CC(=O)C(Cl)C(=O)N(C)C,1,2.53255268,480.0000003060408
1047,0.5746903701816104,0.7674185015188012,0.0345097883964449,0.2286802603116899,0.4280292357300884,0.0244962839219488,0.2092161515398171,0.0168447402928187,0.3488876848825253,0.3931815240335576,9.134120781371808e-05,1.0,0.768355846893829,0.3568485794809373,0.353633910339204,0.9478019494513358,0.0,0.5381851179313868,0.0313105008889926,0.024880933399369,0.8556472310172701,0.0331360076616873,0.0352385955250267,0.0933149577029018,0.1981251913543422,0.0078539602728708,0.5909052758031614,0.48801258331968,0.1386336363741894,N=C1C=C(Br)C(=O)c2c(N)cc(Br)c(O)c21,2,2.158837242,2400.0000005704305
1048,0.5737884778677171,0.5127524528485696,0.0095251291593261,0.3187306132202385,0.2433605308500427,0.0,0.0037304934965732,0.0265265607887901,0.6429846483398787,0.2265307235024587,9.134120781371808e-05,1.0,0.5061179535012578,0.3638097322185957,0.0948903434796412,0.982721163552381,0.0,0.6510368691282822,0.0086420861694294,0.1145268778211588,0.57001219991071,0.0,0.013082863930992,0.419966806252488,0.3086566565763144,0.0136034582332398,0.0174737199036536,0.5356386174172769,0.4104343675360555,C1CNCCN1,2,1.244998704,4899.999998017233
1049,0.5760849962089207,0.7288987152255665,0.0394465448643084,0.3221289077523676,0.4630731900496165,0.0588828911346929,0.0076177287270811,0.0493683775035056,0.3485111141211476,0.500088888489719,0.0205244918101572,1.0,0.6727696201982004,0.360139611057473,0.1853421710860791,0.9645842790729694,0.0117884279237596,0.400811880217594,0.0357895871123003,0.0576425194774174,0.8567259955938183,0.0144410045370474,0.0510314615551562,0.0688891247911546,0.0541065839745919,0.0031415841091483,0.0348515673589564,0.4879005449706042,0.1898063786120933,CCOC(=O)C(=O)Nc1cc(OCCOC)nc(C)n1,2,2.248102063,1600.0000015524151
1050,0.4421545405504374,0.9378584861167468,0.0140659949721886,0.0293370467939218,0.3828812550731334,0.0336788742236962,0.1390803360890705,0.0241141502648492,0.3516075782880304,0.4359588941462948,0.0205244918101572,0.8700589397896519,0.7095430603983429,0.3637467137501587,0.1841077523159432,0.8349220947788617,0.0075394442534882,0.5300279224008002,0.0483971193046101,0.0222451392629143,0.8545976605256166,0.0,0.0447201591659493,0.1003102583139054,0.1071078164083419,0.0,0.1753680610921471,0.488126189946539,0.0,CCOP(=O)(CSSCS)OCC,0,4.2727662760000005,13.99999999558712
1051,0.6045470040381009,0.7484041333854082,0.0201666699657554,0.3368087744951251,0.4402215769680472,0.0126340903972739,0.0111002442189647,0.0203817662843466,0.3544960595448722,0.3795361277701895,0.0103079165089854,1.0,0.6080663007311323,0.357195890070539,0.2541743179730817,0.9497969902156004,0.0,0.5215293691242234,0.0182970851816597,0.0,0.7428467297540541,0.0516467091166395,0.027231453334884,0.149599524358319,0.0534730385728846,0.0193352520394021,0.0347354152409669,0.4883120615454819,0.2361579334377276,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,3,1.3526667280000002,9999.999993143689
1052,0.5736026079153522,0.7522411652302716,0.0275381539618757,0.2960692432767584,0.4565964176955733,0.0371303743192227,0.0660274050937239,0.0164210811358595,0.3473329826164738,0.4272243105683048,0.0098403691026644,1.0,0.6599802314172856,0.3572207204129239,0.2618184878984246,0.9498989177837832,0.0059250464290919,0.5865183824963729,0.0249851834557568,0.0711924829026316,0.8556595087853955,0.023850946298045,0.0299210588710055,0.1981081361294414,0.0887901075809749,0.0112819549522427,0.2040017858564599,0.4879408156665107,0.0682139577403802,O=C(O)c1ccccc1Nc1cccc(Cl)c1CO,2,2.063375585,2400.000001032645
1053,0.442313799115571,0.7390755656626704,0.0215245749124091,0.1140374907885273,0.4469567784636676,0.0363584774466237,0.1358735733116334,0.0171051647851753,0.3472611345241208,0.4039870840856265,0.0190403006249754,1.0,0.5991931950474877,0.3570094604224444,0.2625831679762939,0.8450325779587643,0.0117990747112911,0.5372025386007457,0.0296725992708464,0.024338748829441,0.8558280878575922,0.0200150242312738,0.0238160951273071,0.1800881720968397,0.0768358757046633,0.018871444856078,0.1745125503835078,0.4879126607751765,0.0,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,1,3.566692825,70.59999992930128
1054,0.9956560907255116,0.7438235970408733,0.0206061085928066,0.3369252473481426,0.3614837019612164,0.021790852418306,0.0107268664234095,0.0051008047451051,0.3544958691563604,0.4101247189567306,9.134120781371808e-05,1.0,0.7486505402277234,0.3573818031121188,0.2780935118858639,0.9507133657917134,0.0,0.4121621473371394,0.0186957849176559,0.0265388823119662,0.9951921136776876,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.0608287645521691,0.4132596649286123,0.2153077951855383,Nc1nc2cc(F)ccc2o1,2,2.182209156,999.9999993370108
1055,0.1428338443312673,0.9583204732433744,0.0,0.2449987422096386,0.4980137169037705,0.0,0.011818774194361,6.257541731269304e-05,0.3524311311421203,0.3015630388461053,0.1152692888959659,1.0,0.3812848022559795,0.3568085226302656,0.1519578729565292,0.9479044304730392,0.0,0.5831220419445731,0.0,0.0,0.5941765564788547,0.0157853519295183,0.0,0.1854507163720768,0.0477709263160051,0.012091962873991,0.0029231023404958,0.7851124298959133,0.0,CC(C)c1ccc(C(C)(C)C(C)(C)c2ccc(C(C)C)cc2)cc1,2,1.964510151,3500.0000024129804
1056,0.142188969599065,0.757797003963772,0.0,0.3207933755859151,0.340579720832075,0.0,0.0116636800266314,6.257541731269304e-05,0.3542456765605429,0.2843378043658654,0.0409576424125007,1.0,0.3818379285883065,0.3566076320042539,0.1540003174855146,0.9469218731981314,0.0,0.5585161910542686,0.0,0.0,0.6044542244392916,0.0195360195360195,0.0,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.0028847433603482,0.7847908253268621,0.0,Cc1ccc(C)c(C)c1C,3,1.321101203,6407.9999961402855
1057,0.9965227173816312,0.9361491865845598,0.011651061976682,0.2754068097393198,0.3870031475128179,0.044449251013048,0.0109121363468672,0.0062086952830543,0.3413611047223335,0.4647241544828244,0.009205005846731,1.0,0.7502992657453954,0.357250337819112,0.3103356942427737,0.9501048257119834,0.0116527067245972,0.5645092445913019,0.0105709308381674,0.0,0.9966164270895944,0.0088432731222457,0.0290682603506145,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.0608762952619603,0.4131886483025218,0.0943457354741175,O=C=Nc1cccc(C(F)(F)F)c1,2,1.6934809990000002,3789.9999985428344
1058,0.4413985162929603,0.9361406375324476,0.0067578534808685,0.2659347160267077,0.4107693141369719,0.0118621935246749,0.0660273287140913,0.0059087712177403,0.3490440049115116,0.3092584590870315,0.0496900265284907,1.0,0.516419913669697,0.3572438951465929,0.1850989103797921,0.94990726718885,0.0,0.5203824043906056,0.0061313553995079,0.0737516034794944,0.855641842790557,0.0125062767852494,0.0116111636909029,0.1119373269827673,0.011514283189158,0.0060459814369954,0.2040017841365238,0.4880211694801475,0.0,CC(C)(C)C(=O)CCc1ccc(Cl)cc1,2,1.854042335,3144.999996537073
1059,0.4406446715263585,0.5136774282985921,0.0182703537283002,0.321138604255069,0.4280113563803355,0.0585975068089051,0.0041408381044631,0.0668505568240739,0.3524254231372976,0.2993552155541036,0.0205244918101572,1.0,0.5119231281935299,0.3637410035598993,0.1065184206203149,0.981623164984414,0.0,0.4935319869902972,0.0165765701047035,0.0578070073658518,0.853881210419532,0.0,0.0326702372577343,,,0.0,0.034791904562854,0.4881879982532038,0.0,CCOCCOCCOCCOCCOCC,2,1.845,3577.0216910387685
1060,0.4415750103379654,0.730724652414505,0.0135157069617371,0.2761137863055307,0.4370517352592737,0.0237243870493498,0.0112548491059952,0.012263356851232,0.3417806067269072,0.3555352949330038,0.0656706035752889,1.0,0.4883603756271642,0.3570178582945809,0.1871895501910582,0.9489034967806824,0.0,0.5288664244473089,0.0122627107990158,0.024338748829441,0.8556696922239797,0.0136396140627531,0.0115244023700068,0.2027689951316518,0.0349164124699611,0.0282603357094624,0.0348147523582864,0.487971676451542,0.0,O=CCC(=O)c1ccc(C2CCCCC2)cc1,1,2.6633371340000003,499.999999847777
1061,0.5766287522322096,0.7549577685799493,0.0175339971099982,0.1191317957322771,0.4480732749023124,0.0,0.1356644578322514,0.0621289007246912,0.3524453661909594,0.3739584996675991,0.0073150520623366,1.0,0.6645742495643011,0.3601532148067857,0.1879853229092254,0.8489821224707502,0.0,0.4930809103481358,0.0249959591242973,0.1453587307589738,0.7202554902715019,0.0261664919919275,0.0464742564846417,0.0572242373014478,0.0512502846513989,0.0136034582332398,0.2040017877129512,0.5351653874412247,0.3582604911561801,CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1,2,2.556030982,799.9999997376848
1062,0.4413988952428904,0.7107981977156874,0.0067578534808685,0.3130627542196522,0.3554031574933864,0.0118621935246749,0.0109487537846371,0.0059087712177403,0.347364644190103,0.2949887239071035,0.0292568759261472,1.0,0.4710602384416982,0.3572464362190242,0.1856911349071873,0.9500456485336274,0.0,0.519176865682287,0.0061313553995079,0.0280895348853616,0.8556367909642486,0.0063445084526332,0.0056293058293601,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348050499825085,0.4880211856854072,0.0,CC(=O)CCc1ccccc1,2,1.6657128769999998,3200.0000028492627
1063,0.5740437323738046,0.705123753889068,0.0012826857222035,0.2906354969988858,0.3150451225809177,0.0,0.0660639781265675,0.0367518249298232,0.3524258177424202,0.2356906573604576,0.0103079165089854,1.0,0.5755260367951167,0.3636624120802769,0.1459425441413099,0.9816790316221276,0.0,0.5436169942130544,0.001163772202367,0.1087106123700637,0.7118599800812612,0.0,0.0183408739800227,0.1602751578893368,0.099306320375694,0.0,0.2040105677358292,0.535585035942454,0.1462916100089373,CCN(CCCl)CCCl,0,4.832720899,2.499999999165268
1064,0.5769658691089241,0.7281536451874429,0.0198301629090045,0.3215505438558034,0.3332721828183382,0.0235816948864559,0.0091136424571487,0.0127756549743119,0.325249084143755,0.4121400663513865,0.0197823962175663,1.0,0.6261547830535111,0.3588629537722184,0.1902499676248324,0.95784298836824,0.0059250464290919,0.4155903151557957,0.0179917745730141,0.0243809785274503,0.8565236091409155,0.0,0.0178824294615098,0.0230484430189493,0.0145070877644708,0.0,0.0348392665313423,0.4879543175109846,0.1065928529198771,C=C(C)C(=O)OCCC#N,3,1.27821401,7332.99999503217
1065,0.4408724631030329,0.7412545307923706,0.0313347453433361,0.2586363615103413,0.4236155043028861,0.0613412739153838,0.0066842023350945,0.0532678371652801,0.3526015019651186,0.3778981715130672,0.0942571406334691,1.0,0.5296645719798955,0.361293364977239,0.1205340022808825,0.9695112138648968,0.0304782262979326,0.5155182434129097,0.0284298054991828,0.0289035036829259,0.8540439914212156,0.0187708746906008,0.0308762605582548,0.0532655611862488,0.088255949006193,0.0057002059640366,0.0347969369585765,0.4881431745076235,0.0,CCCCCOC1OC(C)C(O)C(O)C1O,2,1.825689415,3500.0000026597804
1066,0.4399677203718022,0.94164181298512,0.0049605099071636,0.2398755704925713,0.4351132225618546,0.011719501361781,0.0098271542768627,0.0118950021994728,0.3541407884580944,0.3051437810789114,0.0961273302587531,1.0,0.4309371199256104,0.3595549078958607,0.1352032304151124,0.9613322240324594,0.0,0.5110081217540166,0.0045006375603886,0.0,0.853761324523911,0.2402622537687028,0.0066503278307436,0.0999473633995641,0.0355349626767267,0.2212689355968104,0.0347536953794827,0.488243412985372,0.0,CC1CCC2C(C)(C)C3CC12CC1OC13C,2,1.644154876,4999.999999199343
1067,0.60454932424689,0.937973383066305,0.0201666699657554,0.2565084686910667,0.5570791072808414,0.0126340903972739,0.0119320024884782,0.0203817662843466,0.3528204382977752,0.3831010908752246,0.097062425071395,1.0,0.5088008920456029,0.3567252816753512,0.1882800951756211,0.947490503439152,0.0053748415262029,0.5214824575546158,0.0182970851816597,0.0480280167497522,0.7428522628708745,0.0533039125294043,0.0273802266099888,0.2576135918564873,0.1016902892127232,0.0256150626222311,0.0347354558838114,0.4883119276436126,0.1220464162423214,CC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,2,2.20555716,2750.999997510123
1068,0.5761642123749227,0.765582458711744,0.0217185613333597,0.228743152934273,0.401235902404204,0.0,0.2091795126557446,0.0097176174564247,0.3488746654139043,0.4549850104741308,0.0491308074672149,1.0,0.6891166827148242,0.3596188367546715,0.1987458660740269,0.960759161273819,0.0,0.4990718695308651,0.0197051058709433,0.0513411378087719,0.855901687415836,0.0182534351379825,0.0312769270829672,0.0228454435617018,0.071686106072974,0.0030418257338603,0.5908965424450026,0.487970760632892,0.1849933709286572,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,2,2.609980444,641.0000005208974
1069,0.4426947817768987,0.744980030128945,0.0492052495100853,0.255506679666924,0.5369496245329464,0.0859802500002265,0.0106406191199571,0.0574612200848546,0.3472029676721389,0.4025443028649694,0.1236156745718537,1.0,0.5261856473557949,0.3576489663029921,0.1514347459033546,0.9520018529074196,0.0301598828158465,0.4131620377705952,0.044643594763025,0.0539789362881981,0.8566106933513212,0.0292216247283293,0.0413592748023206,0.3304134567012481,0.1985136700226238,0.0155316069663846,0.0348662418353775,0.4878636080042806,0.0,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,3,1.62786905,10001.000009018679
1070,0.5884533571862207,0.941405541541986,0.0594627763811635,0.0320184372864952,0.5451442828672008,0.0760432108131976,0.135958159662298,0.0379060917071796,0.3449565918434964,0.4592839403260237,0.0073150520623366,1.0,0.7251594950522839,0.3559554027644374,0.3018555529098428,0.8460962285207073,0.0306953473470541,0.5384181271882338,0.059970187317038,0.0958043427443687,0.8558624812134327,0.0441622351045561,0.0678100472201978,0.3140719814781439,0.1584330961220531,0.020553429088173,0.1745610822477939,0.4878236837894439,0.0835496812119402,O=C1/C(=N/Nc2ccc(S(=O)(=O)O)c3ccccc23)C=C(S(=O)(=O)O)c2ccccc21,3,1.661313765,9999.999992165052
1071,0.5886977238229434,0.7306153764669397,0.0467348918228785,0.3326276752108211,0.4366265897015976,0.0468336806959526,0.0089309046498371,0.0350693977985469,0.3472405158279515,0.510914247682411,9.134120781371808e-05,1.0,0.761109825303868,0.3591259001191911,0.2817195636644728,0.9592989141356968,0.0225771409665634,0.4417192009707376,0.0424022557066144,0.0,0.9952016267550704,0.0460255984004099,0.0570965337460775,0.0760774034955921,0.0224909746425996,0.0188499815025855,0.0349635089936424,0.4852835361236803,0.3023120777328557,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,2,2.20280719,1493.000001268511
1072,0.4421586100096741,0.707827727686124,0.0140659949721886,0.0546725556824075,0.2469459154093756,0.0336788742236962,0.1356941646867124,0.0134201716986649,0.3491645362813333,0.7197564800283269,9.134120781371808e-05,1.0,0.7195255179302908,0.3640407431586741,0.2191329470592904,0.8703375611795695,0.0081936662536493,0.7571862339987108,0.0127619834413893,0.0199709773271202,0.8545674219121504,0.0,0.0255040874399144,,,0.0111071771362334,0.1650763721120829,0.4881267010444898,0.0,O=[P+]1OCCO1,2,1.779,1780.2673890586743
1073,0.3449033615272545,0.9349730653383276,0.0,0.0207323005768523,0.4571179892647585,0.0,0.6409998713163756,0.0061311122012259,0.3524241178680942,0.4013714948796819,0.1518692204476116,1.0,0.5026163879999537,0.3609210781206685,0.1473534325126133,0.4905697928866431,0.0059586816922515,0.7217914247310845,0.0,0.0,0.3135794206112309,0.0,0.0237032440536528,0.2041714096828205,0.0531290427330158,0.0,0.2040575717514315,0.7916962083432186,0.0,CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl,2,2.365902101,1549.7499986465737
1074,0.5772275673312721,0.9363938973309878,0.031671252400087,0.2705942214687129,0.4273822581949624,0.0,0.0106829544591731,0.0178359250324307,0.3540912006647272,0.3526517927174706,0.0288805333961865,1.0,0.5696072662083895,0.3574510567415606,0.1866377963944908,0.9510922518699966,0.0056208732863332,0.5264630619288052,0.0287351161078284,0.024880933399369,0.7213582153558754,0.0245409611082665,0.0322125787781818,0.0590543278675619,0.017271424783737,0.0094147586074179,0.0177889102479193,0.5351006648647415,0.3789637383851649,CC1(C)N=C(N)N=C(N)N1c1ccccc1,1,2.686704234,447.00000029118996
1075,0.4415115203478368,0.9378560778559468,0.0104119242265286,0.0231900410653633,0.3353426763023782,0.02248664393561,0.1391806261347913,0.0198026095401539,0.3513583479366224,0.3700911080742872,0.0292568759261472,0.8956670431283968,0.6232315990926365,0.3619172455116377,0.134499690451623,0.841423943702862,0.0065219749053461,0.5192887130569026,0.0220577935022718,0.0580604967142364,0.8541504389599703,0.0,0.0252783066943203,,0.1323839235092896,0.0,0.1745779980740455,0.4881447824631476,0.0,CCCCP(=O)(OC)SC,1,3.544604615,52.00000003182858
1076,0.575202128076427,0.7329433131966483,0.0307409093608345,0.2850772640502623,0.5418843083450934,0.0369876821563288,0.0112026323744159,0.0665143202667504,0.3524254008857816,0.3682081168974766,0.0586052871757957,1.0,0.5538154761243165,0.3572351984334086,0.1683294038487905,0.9499606863192606,0.0059970441622643,0.3813874426500948,0.027891022072161,0.1096917226253821,0.8536005234413224,0.0155408083777263,0.0388719892204095,0.2702989276464977,0.0673610030641441,0.0130272794573251,0.034762773913214,0.4882072899414656,0.1232859811394427,CCC/N=C(\O)C(Cc1ccc(OCCN(CC)CC)cc1)/N=C(\O)c1ccccc1,2,2.753912803,750.0000007679636
1077,0.5815758641552569,0.9378643968100664,0.024386864348067,0.0199833001860203,0.4447570638508477,0.0345652543005936,0.1429330537685609,0.0179472577119579,0.3472842656494325,0.436364177835353,0.0205244918101572,0.889817292414248,0.8077128389414829,0.3574364302248727,0.241686372958427,0.826603326811226,0.0113303481514816,0.4283339065806391,0.0371760564645031,0.0800346241727178,0.9952012381487138,0.01366484520812,0.0503164773625523,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.2040017896595191,0.485286381340459,0.0699993269722736,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.129228793999999,23.000000023429372
1078,0.5741830235590906,0.9412295377103364,0.0365565430828005,0.0315780033368929,0.4530167157864343,0.0445509096199252,0.1359127500518647,0.0244740613576885,0.3467533607421265,0.4406692988335939,0.0129112680725964,1.0,0.8884127037191533,0.3574733679335891,0.33356361463364,0.8463994078983225,0.0255631697933796,0.5548732062462469,0.036177511179756,0.0,0.85594874472986,0.0044862449501523,0.0601722144347784,0.05164678357687,0.0140064392381388,0.0069812980203296,0.2040281949465127,0.4879220561005082,0.1291770215295924,O=C(NC(=O)C(Cl)(Cl)Cl)NS(=O)(=O)c1ccccc1,2,2.140622415,2500.000001355187
1079,0.5756718460543897,0.7498890106890453,0.0111126506858805,0.2980276714619145,0.4949494922703967,0.011719501361781,0.0660274764589657,0.049456578597841,0.3545089495882886,0.3768541345962485,9.134120781371808e-05,1.0,0.6157694648972022,0.3572442566366445,0.2346847504350906,0.9498948315170378,0.0,0.4158147698569439,0.0100824338643343,0.1364996784949804,0.8539619094777188,0.0384008452888707,0.0343658069121748,0.2580085685103334,0.0940485987990575,0.0221647215388346,0.2040017872912426,0.4882401401194151,0.17593412404912,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,1,3.336651875,150.99999987223737
1080,0.442796142560135,0.937419595076986,0.0264296601278726,0.0312690399193434,0.465869615291918,0.0467002825827683,0.1357456602254942,0.016634726728083,0.3494387257133813,0.5309682880971311,0.1429506324291177,0.8055056171126745,0.5127596318723286,0.3609208608734817,0.1077814849251075,0.8696080826920504,0.007764696462892,0.5765705787500293,0.0275030980047053,0.0,0.854163814616719,0.0,0.03015560030356,0.0856104969601908,0.088255949006193,0.0,0.1650846298899838,0.4881066745668515,0.0,CCCCCCCCCCCCCCCCOP(=O)(O)O,2,2.20740006,1999.9999991040202
1081,0.4399137855826378,0.7300078522422845,0.00365407074566,0.2270818408873774,0.4819285063456652,0.011719501361781,0.2091794570450011,0.0121294814454369,0.3524354144837957,0.3068277807930828,0.1133175503044632,1.0,0.4673335281387656,0.3570264741908531,0.1529480214811897,0.9489603274596442,0.0,0.5004690037670279,0.0033153140209407,0.0522213511292172,0.8533591697868113,0.0136396140627531,0.0125040528362433,0.2202726395924422,0.0349164124699611,0.0282603357094624,0.5908965433666936,0.4882403538024846,0.0,CCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1,1,3.167164862,249.99999986169786
1082,0.1362804896798664,0.7110944592537171,0.0,0.313243316287702,0.4063198670395502,0.0,0.0102426741632397,6.257541731269304e-05,0.3417074336176125,0.2561221226212296,0.0686389859456524,1.0,0.374577300826533,0.3580695020275671,0.1312192054314442,0.9540718883824674,0.0,0.6042072230367543,0.0,0.0,0.5753078067920323,0.0,0.0,0.0966041875691825,0.0086357123918685,0.0,0.0025332901980468,0.7871311240664685,0.0,C=CC(=C)CCC=C(C)CCC=C(C)C,3,1.51444002,6250.999994643225
1083,0.4425989749015222,0.7082265193806622,0.0208238484530572,0.3047161963736532,0.4391549375997094,0.0471633897729119,0.0065850433419775,0.0254887345313112,0.3488704354082512,0.3933779839931055,0.0963203294788042,1.0,0.5021645535956808,0.3614201692516773,0.1233396589916948,0.970283743958646,0.0,0.4094955410327556,0.0188933388408972,0.0561790697707233,0.8568312009995765,0.0,0.0247561100178418,0.0733886307630857,0.0029014175528941,0.0,0.0348577459548065,0.4878635274696385,0.0,CCCCOC(=O)CCCCC(=O)OCCCC,3,1.4121784869999998,10000.999991903645
1084,0.5749060849193925,0.936506936207452,0.0206100674993566,0.1126647569362195,0.5473406863696896,0.0218569998443633,0.1358739303057966,0.0101390340728975,0.3524263306232217,0.4064924303267148,0.0773713700616424,1.0,0.5746238612547491,0.3570728393298908,0.2295697583907383,0.8449934717265574,0.0,0.3983983041681858,0.0288428727932328,0.0,0.8559374630436359,0.0947263702557112,0.0347087978404135,0.2532243065139166,0.1621061041831348,0.0491250251451135,0.1745125571963321,0.4879640508913516,0.084357811736152,CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1,3,1.6340467930000002,9999.999999489311
1085,0.591180637042444,0.9363393931923544,0.0196916011797541,0.2639288057895292,0.3532838734428626,0.0118621935246749,0.0071752498725634,0.0236958088088413,0.3417887434449027,0.300233095799634,0.048388711874624,1.0,0.6101176932047722,0.360728592301276,0.1294655607587904,0.9670294692495,0.005497857406268,0.5197479833832619,0.0178660584400423,0.0589213878231765,0.8586122560988992,0.0,0.0240239621739001,0.0129087470659252,0.119856371912922,0.0,0.0349011105788653,0.4858762579740451,0.2191412122504762,CC(=O)CC(C)(C)N(C)N=O,2,1.87698993,2099.999998275431
1086,0.4414185886825497,0.9388927905099465,0.0104119242265286,0.2445794967740764,0.4253999525329875,0.0235816948864559,0.0096031212006165,0.0125875693584164,0.3488796857102763,0.3153603356744081,0.0701231771308342,1.0,0.463089744505385,0.3586240562045131,0.1282523216128265,0.9567090331421918,0.0,0.3736561191200762,0.0094466694204486,0.0820684711735597,0.855651249040217,0.020429854465896,0.0122017210119443,0.0523940054077374,0.0190096627068851,0.0078539602728708,0.0348067757470618,0.4880103952123399,0.0,C=C(OCC)C1C(C)(C)CC(=O)CC1(C)C,2,1.722423354,4251.0000000663495
1087,0.5961299470782702,0.7636189522308384,0.0235634117856647,0.3100035185822072,0.5140870316727217,0.0244962839219488,0.0110860236616526,0.0206616962840889,0.3491286956088699,0.4058482419602012,0.0491308074672149,1.0,0.5732734243184133,0.3572498451849746,0.2091947733137226,0.949997851796944,0.0058633814946676,0.4312892079938506,0.0213789263842244,0.0800801536032634,0.8556576056091686,0.0514976657622134,0.0336486350998189,0.2441452749222556,0.0752348684251875,0.0297048208892991,0.0348064570697359,0.4880121871766139,0.1581381779804471,CCCCn1c(C)c/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.589,900.254207176038
1088,0.4430882807378893,0.7078249645560447,0.0140659949721886,0.3068306636369727,0.296620732608763,0.0353011962482369,0.0057555002530852,0.0196425387308835,0.3491639883664633,0.5408060868612228,0.0190403006249754,1.0,0.5756459485876599,0.3620557874891955,0.1610993928089532,0.9734984189751325,0.0061097272435814,0.435454700871048,0.0127619834413893,0.0,0.8573749534540215,0.0063445084526332,0.0189670946556321,0.0210798956867775,0.102174856478124,0.0,0.0348718612340999,0.4878961015013355,0.0,O=C1OCCCCO1,3,1.365922062,5000.000004262295
1089,0.9965229904160872,0.9361512470695604,0.0113541439854312,0.275848146006973,0.416264764352784,0.032587057488373,0.0660854448250864,0.0101390340728975,0.353122704801059,0.5008761536004808,0.009205005846731,1.0,0.8128971106114149,0.3573593129264588,0.3763511764602128,0.9505064977696244,0.0119117249191058,0.5710607353905195,0.0103015391246565,0.0,0.996616396843912,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040106030798643,0.4131886520660088,0.1710534352380516,FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1,0,4.510003132,7.880999994137014
1090,0.1781407848611749,0.5222801788586133,0.0,0.2272707959989723,0.2363822512865371,0.0,0.2092158791973547,0.0108387911922089,0.3524158986597702,0.2456967593754581,9.134120781371808e-05,1.0,0.5686047385017109,0.3594164948328051,0.2601471346932297,0.960292455204776,0.0,0.6660074447542832,0.0,0.0466356948925825,0.4558882289809443,0.0,0.0112581581557316,0.0365114503477506,,0.0,0.5909052729921257,0.7892738338152778,0.0,BrCC=CCBr,1,3.537819095,62.00000001046061
1091,0.5958555114199011,0.7463785772771531,0.0187493814208515,0.2926640546303538,0.4128864859806421,0.0235816948864559,0.0081551727460417,0.0353111041627433,0.3490238239654712,0.4651287184973269,0.039656327758634,1.0,0.6154425308401053,0.3597018655194639,0.1515214563159775,0.962286604533372,0.006048062309157,0.4728143300220899,0.0170111887358344,0.0882025881875961,0.8566303469843729,0.0275407005312072,0.0328930011078724,0.0298114743736508,0.0322856562227008,0.0124758497643105,0.0348394645476615,0.4879538936074704,0.2568363070484161,Cc1cc(OC(=O)N(C)C)n(C(C)C)n1,2,1.716622546,4057.0000028084446
1092,0.5736002699945015,0.9349746474418827,0.0231833567568637,0.2695864957447184,0.4732391914059994,0.0362157852837298,0.0112663889032375,0.036135302836751,0.3491016722412853,0.3527885053006858,0.0763446035940456,1.0,0.5400129141848811,0.3569858726871903,0.1590658463232071,0.9487071259403204,0.0060587090966886,0.383384655269788,0.0210341049909304,0.1296302044897727,0.8556567924587501,0.025577702784459,0.0249835918089075,0.1892508358952065,0.0628104440521866,0.0148550710795591,0.0348085059681266,0.4880053204653058,0.057726846073105,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,2,2.619378094,699.9999997776786
1093,0.5742299848521022,0.7406698016283442,0.0049367564678635,0.2699564879442185,0.4036601936585687,0.011719501361781,0.0109634624570945,0.0315426080321279,0.3529605432177206,0.3340725567617835,0.0377045891671313,1.0,0.5163128600218585,0.3572316141094842,0.1622586726033041,0.9499304811607382,0.0,0.3831910488360278,0.0044790862233077,0.0264315859727644,0.8537193227567673,0.0249713512826489,0.0134671729183359,0.1086105064064943,0.0479013483916122,0.0112819549522427,0.0347526548454004,0.4882403331708008,0.0901622502111274,CC1Oc2ccccc2CC1N(C)C,2,2.372099911,811.9999997473416
1094,0.1284387967593754,0.4779311584761416,0.0,0.4476716795625366,0.0971598494714073,0.0,0.0083567251930618,6.257541731269304e-05,0.3382445661492917,0.2084612098025585,0.0103079165089854,1.0,0.3578440242395344,0.3595577746279912,0.0947694261449321,0.9613510387321872,0.0,0.6669789174671257,0.0,0.0,0.4330856660948206,0.0,0.0,0.0918268962215632,0.0593759078265881,0.0,0.0020668440372079,0.7895136905295663,0.0,C=CC,3,0.925116047,5000.000004298822
1095,0.5742295646035183,0.7399530208028756,0.0049367564678635,0.3193093820597705,0.4562772980352185,0.011719501361781,0.0113729339732291,0.032559387698256,0.3530545376732104,0.3339856897544883,0.0095658209163945,1.0,0.4983222725072073,0.3570358069916127,0.1826121269545204,0.9489955646356092,0.0,0.3816171653481663,0.0044790862233077,0.0567212543406513,0.8536010068470571,0.0167050473711174,0.0133588472370972,0.1725389215533387,0.0239506741958061,0.0130272794573251,0.0347526390009269,0.488240292635928,0.0655124734992875,CN(C)CCOc1ccccc1Cc1ccccc1,2,2.261026535,1399.999999044757
1096,0.5740442844111013,0.712145866805939,0.0049367564678635,0.3194171310767836,0.4215600340635542,0.011719501361781,0.011146788604136,0.0315426080321279,0.3524658694710765,0.2997995645938557,0.0404900950061797,1.0,0.4874610431715134,0.3570643002084097,0.1362647981830058,0.9491513189541012,0.0,0.4999461345578487,0.0044790862233077,0.0286317194552897,0.8532399992926764,0.0125062767852494,0.0136829403367883,0.0837895849570256,0.0048356959214902,0.0060459814369954,0.034752559616633,0.4882403497177656,0.0823461204677553,CCN(CC)CCOCc1ccc(C)cc1,2,2.619973233,530.9999998986622
1097,0.1508546945320301,0.7765457565935374,0.0,0.3031447818111978,0.471047714601797,0.0,0.0137478109890254,6.257541731269304e-05,0.3545180383030251,0.3529438121291834,0.0205244918101572,1.0,0.3862052210496328,0.3549083634548291,0.2527184697198189,0.9386107403772418,0.0,0.524531654737507,0.0,0.0,0.6160826489702484,0.0457147621931705,0.0,0.3233819100849103,0.2010150954892353,0.0200273135100476,0.0034002052850697,0.78207047674522,0.0,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,1,2.8942821810000003,326.99999985671934
1098,0.5735996218532724,0.7482589696300884,0.0193788475623032,0.2833565862806205,0.5069277002590276,0.0468780054471241,0.0114509777232308,0.0354273236551427,0.3524439428430114,0.3882137801542573,0.0279555612722805,1.0,0.5584764713424015,0.35698125786097,0.1862691761250893,0.9487035745211296,0.0,0.3761202285818757,0.0175822991684775,0.0264315859727644,0.854139260949627,0.0385583542635208,0.0321369299710431,0.2704890152397775,0.1224792750576741,0.0176244198658647,0.0347871278242704,0.4881693287305163,0.0516643737611147,COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC,2,2.690731338,699.9999995201293
1099,0.5749325955903914,0.7116362048242507,0.0048932084958134,0.11618965870131,0.3199667788572504,0.0,0.1357734067479629,0.0227328982340044,0.3417852881160042,0.2770557683206491,9.134120781371808e-05,1.0,0.6282454092083,0.3597047969043481,0.220384278734644,0.8478034355949952,0.0,0.5310473444581997,0.022614536376861,0.0503346741482759,0.7163922603767481,0.0063445084526332,0.0198269070675982,0.0233287394257254,0.0125204055490876,0.0365019088063243,0.1745148265355632,0.5353709519611467,0.1385388980504822,C=CCSC1=NCCS1,1,3.160765835,110.00000006137357
1100,0.4399160963956261,0.7299415285032468,0.00365407074566,0.2694788935748306,0.3723120682229067,0.011719501361781,0.1358646880535354,0.011846977503738,0.3491466891768889,0.3491716669424718,0.0103079165089854,1.0,0.6528116424533453,0.3572710879596014,0.2636621103715714,0.8452618541249682,0.0,0.391483413909086,0.0148416874696934,0.0463115495032625,0.8535978715368842,0.0115556796277628,0.0180701591508338,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.2040017852603798,0.4882403992718829,0.0,CCOC(=S)c1ccc(Cl)cc1,2,2.304702652,995.0000004926169
1101,0.4426134157443804,0.9378591459987254,0.0244779191987173,0.0244090665860896,0.4083604659883871,0.0572605691101522,0.1391437801207208,0.0319487249055185,0.3490842052682059,0.4603180338010721,0.0307410671113289,0.8544984175642445,0.6685919421304761,0.3637352732788879,0.1589736784665449,0.8419626697158903,0.0126722735438417,0.4107926539014132,0.0348197769436611,0.0,0.8565883206333011,0.0,0.0448967194372117,0.0194178696575953,0.0190096627068851,0.0,0.1745771082143904,0.4878985889400569,0.0,CCOC(=O)CSP(=O)(OCC)OCC,0,3.755468308,45.00000000363939
1102,0.5741128215918232,0.9400656784963743,0.0299728814901324,0.0327115069440717,0.4221345918322854,0.0430381131334434,0.1358573418095008,0.0465319025270949,0.3467537394061242,0.4631323417367426,0.0379892600421372,1.0,0.6806354551282249,0.3614698349661534,0.1510996554348383,0.8477098660726458,0.0167856614566127,0.5007124211328029,0.0302041989188412,0.0880952918483943,0.8558618198739308,0.0063445084526332,0.0442676366140513,0.0364448412033468,0.0048356959214902,0.0,0.1745510324984752,0.4879043264286912,0.1576098166011966,CNS(=O)(=O)OCC(=O)N1CCCCCC1,2,2.088865383,2039.9999986483033
1103,0.4394283131531669,0.7564386674575286,0.008008867950672,0.2963242457888796,0.4034180310366568,0.0126340903972739,0.066027342552961,0.0052246875684245,0.354520296571282,0.3538522977118,9.134120781371808e-05,1.0,0.5505208826029978,0.356692066368423,0.2822513777836058,0.947230016926428,0.0,0.6019965458544034,0.0072663924857671,0.024338748829441,0.7122083805029351,0.020597102299143,0.0117880195812638,0.1604294987403073,0.0615483608011545,0.0122172715355769,0.2040017837684301,0.4883122034330143,0.0,Oc1cccc(Cl)c1-c1ccccc1,2,1.766956437,3500.0000019445897
1104,0.5766483959615203,0.7098900125308931,0.0387101882460064,0.3106602085649983,0.3505428552765658,0.0,0.0059145822745754,0.0187274208804701,0.3472780356004443,0.3362166115958138,0.0292568759261472,1.0,0.5468846089345846,0.3618999441000063,0.1131803424569716,0.9728432118095184,0.0,0.6380270668386568,0.0351214956627933,0.0286317194552897,0.6066770809558347,0.0,0.0299123347420843,0.0205338283407126,0.0072535438822354,0.0,0.0177318846415651,0.5352575989219662,0.5118583260509216,CCCCNC(=N)NC(=N)N,1,2.691360576,319.99999996102656
1105,0.5736098451768779,0.7461045849114487,0.0323442665135889,0.335253741195736,0.4897383559656089,0.0590255832975868,0.0110646785279105,0.0181026178684754,0.3468283150575723,0.4364669350677922,0.0205244918101572,1.0,0.6124312980208882,0.3572542453026999,0.2452560719104689,0.950013427250314,0.0118500928581839,0.4447901555405271,0.0293457373251198,0.0854602701351428,0.8570284161357965,0.0197704806794818,0.0371635501367427,0.1991926219969349,0.0787631117943359,0.012091962873991,0.0348640542205383,0.4878635348793947,0.0537494467412768,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,2,1.951904826,3500.0000007689723
1106,0.6027495516872394,0.747383379694332,0.0454403293810249,0.2896428375543604,0.6073938705108216,0.0237243870493498,0.0660688552222704,0.0357684615218892,0.3489072365922436,0.4216935359935814,0.0383550131047673,1.0,0.6642278069747749,0.3566852840537887,0.2844243182232017,0.9472227787888092,0.0119940883245286,0.528511655354047,0.0412277078357069,0.0,0.8558373298677114,0.1108171090708314,0.0794021098297283,0.4080899272343823,0.2237039158606925,0.054034069593748,0.2040105969103579,0.4879708687594989,0.2379437800273708,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl,3,1.7947958169999998,10000.999993097486
1107,0.4397684337428329,0.937863122045865,0.00365407074566,0.0187379835893469,0.423894194268219,0.0111922302880862,0.1429595775922771,0.0125205407496781,0.3513579962937238,0.3734936550151113,0.0205244918101572,0.9168543597293508,0.7461341359564945,0.3574549057265389,0.276586102355062,0.8262131336256825,0.0062182883251206,0.4028229859127797,0.0183653310824158,0.0804526014095368,0.8535075630086502,0.0181055276248427,0.0373229328731318,0.0832163690511107,0.0479013483916122,0.0045344860777466,0.2040193955132012,0.4882763940457693,0.0,CCP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,1,3.5018873310000003,99.99999996108473
1108,0.9956566666379808,0.7638049025227854,0.0254003444248698,0.2764691907963664,0.5405722044120875,0.0220529691110296,0.0114321173298481,0.0397316456748398,0.3491177570291888,0.4101921227567628,0.0855445351163566,1.0,0.615636107270517,0.3568313458691438,0.1995766824991681,0.9479719625459188,0.0,0.446345448298851,0.0230455631184784,0.2105929807189356,0.9951931591659432,0.0746465293793262,0.0472336624142646,0.3140464629599353,0.113639551261495,0.0427771417619159,0.0608287931934789,0.4132594822357975,0.1789737649859135,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1,3.860489324,56.60000005885705
1109,0.9956562041013222,0.765646503416532,0.0277756883548763,0.3170557488088701,0.4161971384624351,0.0353586364180732,0.0116370414845649,0.0162971983125401,0.3472951686145651,0.4760293074849062,9.134120781371808e-05,1.0,0.7191450425698175,0.3565965294520839,0.2981758000445991,0.9469858312865452,0.0227393860530449,0.539703889595512,0.0252006968265655,0.0235634225427433,0.9951935110213764,0.0253273933899389,0.0299343985484114,0.102250977764965,0.1206974001869901,0.0094468459953054,0.0608287732423777,0.4132595941882038,0.0847825707614131,O=C(O)c1c(F)c2ccccc2[nH]c1=O,2,2.550637348,582.9999994453743
1110,0.5732552471175223,0.7458793594612799,0.0250677962746689,0.3338938772432656,0.3574748821040364,0.0244962839219488,0.011156677466325,0.0111961671869409,0.3473414481957791,0.3869131129672297,0.0103079165089854,1.0,0.6217239213011533,0.3570423773843243,0.2091682970870703,0.9489920830948958,0.0058633814946676,0.5615056141026828,0.0227438443993462,0.0,0.8556446439349684,0.0154168328399009,0.0171673293528163,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.0348064248887584,0.4880122062220152,0.0968790846154963,Cc1ccc(C(N)=O)c(O)c1,2,1.7399606580000002,2751.000000051248
1111,0.5736108460117102,0.7158188974875761,0.0151744888061917,0.2933330605283402,0.4221649896663593,0.0235816948864559,0.0660660380194735,0.0188449463115863,0.3491259550103168,0.464810751278549,9.134120781371808e-05,1.0,0.7094303708718785,0.35644348290322,0.2881438288753076,0.9460725431619134,0.006048062309157,0.4432786607045269,0.0137677125051633,0.0468537340731906,0.8565243128217469,0.0125062767852494,0.0306727925299544,0.0952309122251643,0.017271424783737,0.0060459814369954,0.2040105742328702,0.4879539623079368,0.0787745989204976,O=C(Nc1cccc(Cl)c1)OCC#CCCl,2,2.427379948,964.7499997496159
1112,0.575132272720049,0.9361502707000456,0.0176765177457986,0.2657438811455609,0.423970305623313,0.0243535917590549,0.0109719417608895,0.0347101482768038,0.3523185169577077,0.3777117766563017,0.0103079165089854,1.0,0.5833268073661662,0.3571960800614696,0.1620913307778862,0.9497984434117656,0.0060386978745332,0.2957040656377953,0.0160377866776817,0.0825234528767865,0.995197175633724,0.0132021622020601,0.0256089066032404,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0347783033715195,0.4882159011971182,0.1554794704799162,C/N=C(\[O-])Oc1cc([N+](C)(C)C)ccc1C,0,4.94897601,2.4999999982583416
1113,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CN[C@@H](C)[C@H](O)c1ccccc1,2,2.439953423,599.9999996329262
1114,0.5750392318168471,0.7455792349267575,0.0165561471921455,0.2824576806806264,0.4239283350271713,0.0243535917590549,0.0112857473724855,0.0184991019001154,0.3523428819175382,0.4426308842145446,0.0489479309358998,1.0,0.5423110569309175,0.3569602375504992,0.1601402095404397,0.9486184097684276,0.0,0.4599988455932647,0.0150212819453673,0.0308318529378149,0.8539739556856659,0.01366484520812,0.0185495206820045,0.1183336371536399,0.0596824975372054,0.0052359735152472,0.0347782969625028,0.4882159773526923,0.07224548853745,CCC(C)c1cc(O/C(O)=N/C)ccc1C,0,3.80091337,34.9999999659088
1115,0.5737794757508323,0.7411484710130545,0.0230408361210633,0.0952425177466623,0.5500358271548393,0.0237243870493498,0.1390729947316503,0.0120055346543455,0.3488887849209254,0.3760384690218062,0.0145387629168595,1.0,0.6127976005242298,0.357264903578069,0.2824879492877947,0.8349796577913823,0.0,0.5577759809954187,0.0390797579066467,0.0915105996953168,0.8558247918708493,0.0310816167554526,0.0391514599707466,0.3571392397267149,0.1017526925799426,0.0260545589146503,0.1753677735461657,0.4879708780533177,0.079847965028395,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,2,2.0311393680000003,4249.999998511539
1116,0.44225431309539,0.736754329941622,0.0147667214315406,0.2813697007124551,0.4656002268801118,0.0244962839219488,0.0118327816558719,0.0112589689847476,0.3473516476711111,0.404708633303635,0.0285147803335563,1.0,0.4850929061857836,0.3566190985759994,0.2173022086130476,0.9469763396814262,0.0117990747112911,0.5806879425303979,0.013397747885275,0.0,0.8556561286008696,0.0136396140627531,0.0113756085118136,0.2402777123005133,0.0556857392195269,0.0130272794573251,0.0348385903922874,0.487952903453234,0.0,C/C=C/CC(C(=O)O)c1ccc(-c2ccccc2)cc1,2,2.425,1001.0053425818427
1117,0.5740452160454705,0.7301146305682114,0.0116946099487321,0.2746551738703955,0.4754548624984596,0.0235816948864559,0.01092581554234,0.036560109782323,0.3491767225699345,0.4184835393299652,0.0843348921174448,1.0,0.5161499789551015,0.3572673763802605,0.1651101148469339,0.9501184824727236,0.0,0.4162365041887627,0.0106104416228156,0.0264315859727644,0.8565536653982506,0.0197704806794818,0.0200917749826921,0.1926901752694942,0.0305022958324329,0.0423264071601194,0.0348393325341142,0.4879541717287056,0.0663898466038361,O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1,2,2.5663966940000003,780.0000007711886
1118,0.5760726668029792,0.7117927294060423,0.0200676973020051,0.1175497499693831,0.3848811190581802,0.0238309007783555,0.1356864208187698,0.0423822783510416,0.349039767226154,0.4817580420149478,9.134120781371808e-05,1.0,0.7392339036357792,0.3624282466982982,0.2009156758472894,0.8491299140528824,0.006048062309157,0.5416390878033231,0.0363822488820243,0.1315012012343668,0.8568391173726797,0.0063445084526332,0.038499084006766,0.0354520174338669,0.0048356959214902,0.0,0.1745105961875872,0.4876759192101688,0.1856666279690946,CNC(=O)ON=C1CSCCSC1,1,2.74099196,400.00000035163566
1119,0.5742308704806092,0.780485150869332,0.0325105405886894,0.3014825186168078,0.5239728025620934,0.0452960025679253,0.0129399702203316,0.0402549655050602,0.3488172010523092,0.4903810200680683,0.0095658209163945,1.0,0.6050662172144663,0.3555402545832785,0.2336422619807642,0.9414676970736594,0.0111677518650878,0.3789818997539826,0.0294965966846859,0.0757585645407763,0.8584590562293033,0.0525223395676951,0.0451145531594456,0.2114772912973525,0.3316998633760932,0.0140150547822988,0.0349091495571235,0.4876852728939455,0.0462787130132023,COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34,2,2.853135387,517.9999999568781
1120,0.9956565663801332,0.7742795776677251,0.0296957580316316,0.2859805953270813,0.5168282118183705,0.0470781377798542,0.0116917432747878,0.0610961968296853,0.347265557672519,0.4605075114826941,0.0192231771562905,1.0,0.6762837871138904,0.3565429992185028,0.2125297211303862,0.9466116094969776,0.0170876751577291,0.3875470600918739,0.0269427632406026,0.1416365631396915,0.9951936634288564,0.0529619220919713,0.0522247947390142,0.2172665184180182,0.2067097701510251,0.0223779121807189,0.0608287908536197,0.4132594625778215,0.1593598244153511,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.388281267,1478.0000001579929
1121,0.5959018252502346,0.9378634481722956,0.0284289079356281,0.0212428032328517,0.4349292073468209,0.0452961922260398,0.1429065985121288,0.031511085052154,0.3490289232561804,0.4891314709561797,9.134120781371808e-05,0.8667617760734561,0.7987373742003969,0.3591683098435446,0.2107031642722964,0.8269886099026099,0.0121868409716472,0.3864487126507393,0.0408433756577647,0.1446912545921244,0.8557934746706422,0.0166750357136659,0.0579413017751185,0.0213118718430335,0.0345428495674741,0.0031415841091483,0.1748346627443061,0.4879882888292436,0.15091745314873,COc1c(OP(=S)(OC)OC)cnn(C)c1=O,0,5.049593215,2.500000000422019
1122,0.5751638236770857,0.9355414984660844,0.0222253013717611,0.2593399030187857,0.5356074994584681,0.0355865805740247,0.0109598133249689,0.0222179755299153,0.3488827404585238,0.3664903446961816,0.0978045206639859,1.0,0.524258692562753,0.3574493775898996,0.1947818073957704,0.95108901879277,0.0058740282821991,0.459376137189904,0.0201648677286686,0.2076461393863511,0.8559951623529471,0.0843329795280785,0.0253104060662585,0.2710729901539943,0.2286041419352243,0.0416184793650071,0.0348245821673436,0.4879714697846091,0.0492149918470363,Cc1c(C2C(=O)CC(C)(C)CC2=O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O,2,2.115622714,2999.9999993238234
1123,0.442814810024547,0.9378593976082022,0.0177200657178487,0.0307408097160246,0.4089285943662872,0.0448711045117825,0.1357305065507932,0.0253081867370363,0.3515603301788664,0.5701036671015597,9.134120781371808e-05,0.8298267099597656,0.8118390132957158,0.3607258308679256,0.278098559409477,0.8698221211124174,0.007764696462892,0.46804082238432,0.0196009410750525,0.0514471734594843,0.8550531979923713,0.0,0.0556630324643834,0.016557912901218,0.0674736962505727,0.0,0.204030500308149,0.4881070722029228,0.0,O=P(OC=C(Cl)Cl)(OCCCl)OCCCl,0,4.104377841,25.000000005393957
1124,0.4399338351402562,0.9382045371353596,0.00730814149132,0.0145096154300523,0.4493060138354497,0.0223844605761725,0.1438343560703404,0.0361586065808862,0.3513699479389324,0.3113198523245951,0.0409576424125007,0.850973055535948,0.674797836010814,0.3637467117702861,0.1886612263431761,0.8230842594047117,0.0108521423727644,0.5201852573992827,0.063993103572134,0.156211004989251,0.8533014463673463,0.0,0.0590198450634023,,,0.0,0.1749373516104828,0.4882258702202146,0.0,CCOP(=S)(CC)SCSCSP(=S)(CC)OCC,0,5.238790936,2.2999999979250423
1125,0.995655803612377,0.7273989979330256,0.0244541657594172,0.279188757070056,0.4113608313495449,0.0227245460207992,0.0071628422456494,0.0306936206087322,0.3418333344447955,0.4089367798811702,0.0563790003980231,1.0,0.6825214149537069,0.360789056554918,0.1498798163704746,0.9674214920390009,0.0126115002130391,0.5795280698456546,0.022187101524757,0.0264315859727644,0.9949610264669836,0.0063445084526332,0.0372901423962711,0.0671923186465598,0.0072535438822354,0.0222143542724669,0.0608287533690747,0.4132596133462792,0.2510850941109032,O=NN(CCF)C(=O)NC1CCCCC1,0,4.069776062,18.500000009714295
1126,0.5752082602117607,0.942332617832756,0.0394307092381084,0.0312146712495171,0.4846838536105325,0.0453228064925242,0.1359437901143594,0.0362202861747339,0.3468079733407065,0.4446833686089385,0.0073150520623366,1.0,0.7740593237004789,0.3585228709527672,0.2875929126169224,0.8449050639281367,0.015812355888072,0.5311409614435667,0.0489287189526049,0.0579415382563476,0.8557267994202423,0.049016781266059,0.0580671883414491,0.1104520536266862,0.0962106536458378,0.0511727047306676,0.1745521050886909,0.4879309072557918,0.1752945156359556,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,1,3.630494817,79.00000001951578
1127,0.5741999206116974,0.7042508192628429,0.0060452503018666,0.3167059114571875,0.273497521298272,0.0,0.0037364820762703,0.0386041924102546,0.3548459915638073,0.2275606700559303,9.134120781371808e-05,1.0,0.4939009570035041,0.3638013095569843,0.0948712512688976,0.982704909101782,0.0,0.539072215487223,0.0054848152870817,0.1145268778211588,0.7118160595018967,0.0089724899003046,0.0134671058507009,0.046232230054524,0.0048356959214902,0.0121673029354414,0.017515270816678,0.5355440955909644,0.362133230255263,CN1CCNCC1,2,1.5930000000000002,2556.9132598106366
1128,0.5762256593076189,0.9368581777267156,0.0273402086343751,0.2659755628742086,0.5723765233392604,0.047020697610018,0.0660699182912211,0.066634332480914,0.3473322956406893,0.3724679916214957,0.0375115899470802,1.0,0.6647903865826018,0.3572407968075506,0.228297762967299,0.9497327777445334,0.0057442031551818,0.3832105715047402,0.0248055889800829,0.2702283997287428,0.8557263793862243,0.0639250156675896,0.0667184297966232,0.2899340398885259,0.0517089281207467,0.0422628887540648,0.2040105909807716,0.487993909923157,0.1496536103145387,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1,3.5053461510000004,166.00000015038333
1129,0.5740623696468503,0.7668128672146183,0.0295651141154813,0.3090551284929162,0.4774000426397797,0.0482206709712987,0.0126155456420965,0.0347711700101809,0.3472263300224566,0.4001602227263763,0.0190403006249754,1.0,0.6059339492921965,0.3557745210128257,0.2572012426289666,0.9428374641329994,0.0059250464290919,0.52784284143472,0.0268242308866579,0.1289621745422768,0.856021347752412,0.0375722833088217,0.0306175190663636,0.2538915500873365,0.1210557604867751,0.0135137727643548,0.0348488170967132,0.4879007708354983,0.0662866213697602,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,2,1.850160522,3999.9999970125955
1130,0.4394221435455117,0.9352011852553602,0.008008867950672,0.259781271201443,0.4132195930296203,0.0126340903972739,0.0107139633255719,0.0119034857091006,0.3472964311068069,0.2678143559450438,0.0693810815382433,1.0,0.4275380812356322,0.3578512011319688,0.1240900681983306,0.9530035138749964,0.0,0.583518514041269,0.0072663924857671,0.0547929050857623,0.7110168170666094,0.0270780175251474,0.0056306219731782,0.0943843721947564,0.0575264994862477,0.0346690579548461,0.0347353168381686,0.4883122378339867,0.0,C=C(C)C1CCC(C)=C1CC(C)(C)CO,3,1.6198130780000002,5000.00000113324
1131,0.5734043054920746,0.711622385820905,0.0206021496862566,0.3563699650687261,0.2987411711330998,0.0,0.010691890034772,6.257541731269304e-05,0.3544878623437216,0.3170800804937472,9.134120781371808e-05,1.0,0.5477532620785761,0.3574180083712275,0.1837366804905151,0.9509874186240702,0.0,0.6259474732242987,0.0186921930281424,0.0497618667987381,0.5772767316548225,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0174351242418855,0.5357253925194018,0.2732447817050236,Nc1ccc(N)cc1,1,2.996575931,109.00000003985447
1132,0.4408384817257074,0.9356424702135204,0.0146162829826401,0.0283929066665178,0.4322831292324909,0.043801623510549,0.6409608393884381,0.0359242114557167,0.3524254269887916,0.6641582417942056,0.0788555612468242,1.0,0.5326348167531348,0.3624916647576367,0.1208174899242444,0.4911278735737542,0.0089808708801662,0.5064398141835325,0.0132612560837628,0.1156140147317037,0.8543537141851426,0.0,0.0344496463237774,,,0.0,0.139926096530082,0.4882797919900153,0.0,CCCO[Si](OCCC)(OCCC)OCCC,2,1.982833273,2751.000002860005
1133,0.4415966411317946,0.7308085715695197,0.0135157069617371,0.2987438358852684,0.3725370403976996,0.0237243870493498,0.0660651397155097,0.0106615570069781,0.3468504999114164,0.3770967161852974,9.134120781371808e-05,1.0,0.6819447711684015,0.3570927096311121,0.3672410260734979,0.9492181592963694,0.0104071145654529,0.5534182839850184,0.0122627107990158,0.048677497658882,0.8558157023028706,0.0084593446035109,0.0226842086366776,0.1109708116364688,0.0349164124699611,0.0060459814369954,0.2040105724785832,0.4879715164030931,0.0,O=C(Cl)c1ccc(C(=O)Cl)cc1,2,1.909607371,2500.0000021106334
1134,0.9965233710179248,0.936151847317588,0.0184207921772006,0.2753937388828532,0.4738049178839912,0.0688028427721029,0.0660273964017716,0.0112589689847476,0.3472801138234899,0.4655522993399902,0.009205005846731,1.0,0.7265393225906592,0.3572456664997382,0.3111889558831978,0.9498806761346772,0.0175777531536891,0.4137967373513557,0.0167130619062157,0.0,0.9966178917414428,0.0226121039630577,0.0409801450354354,0.1854848205127425,0.0681847567205208,0.0112819549522427,0.2040017870628575,0.4131883608681035,0.0,O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,2.432410089,1169.9999990480853
1135,0.4422957911784633,0.7539337433380178,0.0104119242265286,0.2996692318629107,0.4036143672463086,0.0235816948864559,0.0660246325707069,0.0055501518280409,0.3473645185385062,0.4672879504226288,9.134120781371808e-05,1.0,0.6037008148187956,0.3559627648671499,0.3094311245412522,0.943746875512174,0.0053882380972159,0.4583780398125524,0.0094466694204486,0.0743147165182908,0.8566101883472562,0.0220989586662641,0.017922105407786,0.1438053143118113,0.0456588129002588,0.0112819549522427,0.2040017842597571,0.4879543573980843,0.0,O=C(Cl)Oc1cccc2ccccc12,2,1.908648992,2549.999997920227
1136,0.4422691675480177,0.7268590917206009,0.0104119242265286,0.2836752622520169,0.3154004750684419,0.0235816948864559,0.0068715545061743,0.0127756549743119,0.3491097053842306,0.3921589516702986,0.0402155468199098,1.0,0.4928210976876827,0.361019064177457,0.1117964503739083,0.9683189439042946,0.0,0.4100817124905627,0.0094466694204486,0.0,0.8565190998851553,0.0,0.0120593512989975,0.0277427029091172,0.0145070877644708,0.0,0.0348392557438425,0.4879544101359753,0.0,CCOC(=O)C(C)CC,2,1.675077029,2750.999999627857
1137,0.4428190616973368,0.9378774916253344,0.0177200657178487,0.030739835168124,0.5133575961694542,0.0448711045117825,0.1357305934300666,6.257541731269304e-05,0.351670259328307,0.6689250264026597,0.0307410671113289,0.8186002682289828,0.568674319021091,0.3572165484134003,0.23125540189782,0.8698201279256664,0.007764696462892,0.4708096918946974,0.0196009410750525,0.0,0.8552630672556969,0.0375188303557482,0.034149914118936,0.2182566552227929,0.0605398370147588,0.0181379443109865,0.1650821940653042,0.4881068205403629,0.0,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,2,1.978011368,3875.000002480341
1138,0.139209353466682,0.7131706069158252,0.0,0.0875366907091572,0.3888966969920191,0.0,0.2869300973868371,0.0151821589285081,0.6190747963040955,0.4589518176233008,9.134120781371808e-05,1.0,0.4710602384416982,0.3574744322945928,0.2763745914962194,0.7515564612751146,0.0,0.3837612450703817,0.0,0.0,0.5755978639172067,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.5826816503790825,0.7861602561925387,0.0,c1ccc([Se]c2ccccc2)cc1,1,2.811373897,360.0000000446737
1139,0.4421556502120509,0.9378604643509184,0.0140659949721886,0.0244049757859761,0.4529348768370002,0.0336788742236962,0.1391476247508625,0.0185604064735928,0.3516178485069404,0.4594187606064061,0.0277482026646801,0.8598746764181778,0.7743424694832581,0.3574677937980579,0.25180904880406,0.8417290443778404,0.0067472271147498,0.5416476272198256,0.0344605879923133,0.0433893516920389,0.8545986011690799,0.0161929921688284,0.051317127741285,0.082294637961315,0.0239506741958061,0.0052359735152472,0.2040105899812772,0.4881260635254747,0.0,CCOP(=O)(OCC)SCSc1cc(Cl)ccc1Cl,0,3.978026664,37.99999995972054
1140,0.5775961127994333,0.7172568998393662,0.0303727310516835,0.2980745912338279,0.4143388929516411,0.0,0.0660272542340224,0.01517726340069,0.3544954812576454,0.3728469583171398,9.134120781371808e-05,1.0,0.6760649586698353,0.3574488164230672,0.2739481566860034,0.9509301740339798,0.0,0.5583356092592326,0.0275569763474075,0.0468537340731906,0.7210816046472295,0.0250125535704988,0.038598874380707,0.0935755331240434,0.0287632497431238,0.008855899687031,0.2040017842452721,0.5350141663251108,0.410873420511134,Nc1ncnc(Nc2cccc(Cl)c2)n1,1,2.743609704,399.99999969929974
1141,0.574715813417374,0.7638195754979659,0.013111898493636,0.2186743144898668,0.390940660143549,0.0126340903972739,0.4200408014599841,0.0102629168962169,0.3543529582721769,0.3920839547657418,9.134120781371808e-05,1.0,0.7559776597431797,0.3566465939012362,0.3789569939413179,0.8653140224638066,0.0,0.5369684362003662,0.011896338068641,0.050673107861276,0.7153698555126319,0.0260622275395912,0.0243797944334762,0.1054649651259598,0.088255949006193,0.0086101772198279,0.9999563733240882,0.4883121649579598,0.097777173966622,Oc1c(I)cc(Cl)c2cccnc12,3,1.609952794,7500.000006032152
1142,0.4411646463046541,0.7055616716668465,0.0182703537283002,0.2830669639743325,0.38827470079971,0.0585975068089051,0.0051832445207152,0.0528523521083845,0.6564850535929172,0.3444832607721413,0.0181052058123334,1.0,0.5696490797715638,0.3626574969153791,0.1485805751779242,0.9761935291835296,0.0,0.5001629548309223,0.0165765701047035,0.0,0.8542401499272134,0.0126890169052664,0.0332031309362089,0.0651908414179633,0.0036267719411177,0.0148095695149779,0.0348099843812667,0.4881029594967869,0.0,C1OCC(COCC2COCO2)O1,3,1.567560557,5148.000005150353
1143,0.4413920448175057,0.937501750665171,0.0067578534808685,0.2438633555284885,0.3634467674371058,0.0118621935246749,0.0102244737165626,0.0064171610508044,0.3418332238767999,0.3414000625488022,0.0394734512273189,1.0,0.460981492267459,0.3579749271409831,0.1594635129772204,0.953571893333188,0.0,0.5388448646833239,0.0061313553995079,0.0,0.8546117871435475,0.0988640588300334,0.005767851514969,0.0943418529746222,0.0239506741958061,0.1398049627872524,0.0348049538931056,0.4880212533263889,0.0,CC1(C)C2CC=C(C=O)C1C2,2,1.815,2300.0148958133623
1144,0.4429751342936525,0.935437448251625,0.0312357726795858,0.0273544237084304,0.5447464905107584,0.0684377982069365,0.6409696328304666,0.0270656914544473,0.3488890978860487,0.6914723152027598,0.1847452331288995,1.0,0.516669940928356,0.3607418709976115,0.1320859988888007,0.4907925461097336,0.0265142947787259,0.4112297557943039,0.0283400082613458,0.0286415843040159,0.8572622812141869,0.0,0.0452271569919983,0.1971243656351593,0.0605398370147588,0.0,0.1399254552567082,0.4878825830372734,0.0,CCCCC(CC)C(=O)O[Si](C)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC,2,2.316686585,2280.0000009783917
1145,0.5956386035980559,0.7719405251612378,0.0365327896435004,0.3084826929938185,0.4672027321254663,0.0362157852837298,0.0122914279357666,0.0282461294555174,0.3488496369126064,0.4389576972292474,0.0404900950061797,1.0,0.6366369141716723,0.356034740515268,0.2087168624494006,0.9441166464339864,0.0059250464290919,0.4142017876083866,0.0331459564303801,0.0235634225427433,0.8565867875225356,0.0294933848878694,0.0373742751259514,0.102996507700569,0.1913050920590721,0.0069688058702957,0.0348461405532708,0.4879097742280491,0.1262498740393996,CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C,2,2.198330261,1750.0000018952383
1146,0.4394216358331302,0.7068636321649059,0.008008867950672,0.272855063549031,0.3152335783079019,0.0126340903972739,0.0075296419203483,0.0119034857091006,0.3524213942928709,0.2404243162436206,0.0496900265284907,1.0,0.4232143842294713,0.3604902038619546,0.0844717834748789,0.96589512749591,0.0,0.6942387331054354,0.0072663924857671,0.0289035036829259,0.7110143776351039,0.0,0.005679184989371,0.0537025518953995,0.0072535438822354,0.0,0.0347353013993672,0.4883122883982047,0.0,CCC(CO)CC(C)C,2,1.5490000000000002,3678.8694401324724
1147,0.608955819585131,0.7306577852811876,0.0381836536748549,0.3543070401604817,0.4144714384683956,0.0118621935246749,0.0095971027704169,0.0319209126983176,0.3491614394694358,0.394841389998073,0.0103079165089854,1.0,0.6867251614030679,0.358402019922761,0.2477496316132751,0.955945891022229,0.0,0.5344632290062384,0.0346437743575007,0.0249095518360074,0.8556476398917774,0.0167359490870049,0.0457685766660921,0.0591685266366582,0.0366313342828796,0.0071166576704808,0.034805149917355,0.4880206350828009,0.5002359949568197,Cc1cccc(C(=O)Nc2nnn[nH]2)n1,2,2.31,1000.0940646330113
1148,0.5732554766580418,0.7399344500435411,0.0207129990696569,0.2962882767964067,0.3863653007751711,0.0235816948864559,0.0660689465470227,0.0127128531765052,0.3473206411414284,0.409675174608398,9.134120781371808e-05,1.0,0.7557327043254943,0.3574575639571599,0.2891027164854353,0.950742014706531,0.0058633814946676,0.3933962024624357,0.0187927659345198,0.0219728006738215,0.8556603053538121,0.0161929921688284,0.0296008831608226,0.0983119744199648,0.0316580526978606,0.0052359735152472,0.2040105729674117,0.4880085727817983,0.0815101448156333,NC(=O)COc1ccc(Cl)cc1Cl,2,2.263349995,1199.9999995181595
1149,0.5732493041534952,0.9354421336852023,0.0914467823987014,0.2580009927574782,0.6153881928633536,0.1581264362418985,0.0105278100168186,0.1231240987565072,0.3471987967029789,0.4200775391858083,0.1847023394074341,1.0,0.5824303895940024,0.3578332247456605,0.1722692002742537,0.9529133878021506,0.0966103552774006,0.4156196756980703,0.0829690558718413,0.1670287864367838,0.856732183009976,0.0735083806440503,0.0860344308710562,0.4439951761455052,0.2653011240831255,0.0446033057529354,0.0349020784626685,0.4878636072206587,0.0233190762525388,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,2,2.3871374380000003,2730.0000010744498
1150,0.4422708520235816,0.7082010981726473,0.0104119242265286,0.2954303962414868,0.2680811909648863,0.0235816948864559,0.0055310879695839,0.0122672651412479,0.34731395942249,0.391479540201886,0.0397479994135888,1.0,0.5193770890361756,0.3622411362704168,0.1178059883370762,0.9743348552661936,0.0,0.4107303527118531,0.0094466694204486,0.0302896683678868,0.8565456368316727,0.0,0.0118169870183971,,0.0072535438822354,0.0,0.0348392765025108,0.4879544347458456,0.0,CC(=O)OC(C)C,2,1.321191469,4874.999997685904
1151,0.4405175682231865,0.9378578542801632,0.00730814149132,0.015720982651336,0.4221161663210585,0.0223844605761725,0.1437071328501344,0.0195771861397209,0.3513629304723774,0.3752950047378139,0.0073150520623366,0.901789731598152,0.7835708989188517,0.3574705755425159,0.2733549643962671,0.8234934188781408,0.0056513233957859,0.526122854040525,0.0398556060415581,0.0836238253491196,0.8535442146993751,0.0125062767852494,0.0445781943625782,0.0656496956522161,0.0145070877644708,0.0060459814369954,0.2040017933288261,0.4882537518818796,0.0,COP(=S)(OC)SCSc1ccccc1Cl,0,4.384120342,12.999999993231473
1152,0.439612854712766,0.9390788133639552,0.00365407074566,0.0141560445922667,0.4086918257276635,0.0106649592143915,0.1438589714377875,0.0251682677155148,0.3500654018050297,0.3192468223688439,0.0394734512273189,0.8448145805933017,0.6578550715181551,0.3625060704290878,0.1857789620491421,0.8228696259947034,0.0108521423727644,0.5433982772614012,0.0515903090820926,0.0,0.853052342547651,0.0,0.0452881992234374,,0.1516605569034957,0.0,0.1749365254396758,0.4883124746305606,0.0,CCCSP(C)(=S)OP(C)(=S)SCCC,1,3.695566533,65.00000006531396
1153,0.5886662027591776,0.940988167987113,0.0277004691304261,0.0322144140039094,0.5290593198113152,0.0320905086442613,0.13591676346391,0.0189481641240156,0.3457809195592221,0.4499629690811098,0.0257047924182226,1.0,0.6811045082905798,0.3572028418350372,0.2771011323650023,0.8461926995311023,0.0100431069485116,0.5206836653433496,0.0281424543381045,0.0500623355591832,0.8550273667259463,0.0538090474922435,0.0444204589264694,0.3414556449392642,0.0831773331452202,0.0324018734578008,0.2040017916902726,0.4879630126287479,0.0983208932247823,O=S(=O)(O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1,3,1.740781516,7499.999997367732
1154,0.5751582234631634,0.7301623702417862,0.0051901264870642,0.2761109393412951,0.5324036029796719,0.0230189902985977,0.011292382755044,0.0067413735579888,0.3527059228247969,0.4493023526048664,0.1419238659615209,1.0,0.4530999257489377,0.3570261357776341,0.1491264058224085,0.948964407356934,0.0,0.5082060177800307,0.0047089671521703,0.0819812683068584,0.8533596319455234,0.0199841225153863,0.0141983467740473,0.2618302329187141,0.0349164124699611,0.0352416337297921,0.0347526187754518,0.4882402491350234,0.0478697162674224,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.198242385,250.00000009996293
1155,0.4400965982806177,0.7042267289127924,0.011662938696332,0.2885990385598068,0.2393144360165433,0.0243535917590549,0.005297964007937,0.0252610819904528,0.3524658694710766,0.285614584089244,0.0193148488112453,1.0,0.5061179535012578,0.3624500654934664,0.089630327803794,0.9752932987221288,0.0,0.4919807414546969,0.0105817065067078,0.0311036371654511,0.853346060112475,0.0,0.0116278969113353,0.0129087470659252,0.0239506741958061,0.0,0.0347609981917491,0.4881975911903951,0.0,COC(C)CO,3,1.198194713,5709.999997852124
1156,0.4405179033690485,0.937863254977396,0.00730814149132,0.015704785266197,0.44759824255877,0.0223844605761725,0.1437067586037075,0.0202524250146473,0.3513629905595011,0.3753129418067851,0.0245362710914386,0.8983348483036893,0.7536512125163007,0.357241419845097,0.2658394949499961,0.8234987930430654,0.0056513233957859,0.5260343205550366,0.0398556060415581,0.128563829614554,0.8535444841998239,0.0263538621133865,0.0449412524855457,0.1261604816694391,0.0479013483916122,0.024474168643871,0.2040017940749663,0.4882537193256028,0.0,COP(=S)(OC)SC1CCSc2ccc(Cl)cc21,1,3.23154477,199.99999994524416
1157,0.4426334539729779,0.9354317220470448,0.0288327164037292,0.2612192014810936,0.5778130957787486,0.0597974801701858,0.0117213664749872,0.0229552688756188,0.3471708560178084,0.4093017589474187,0.2132570165384081,1.0,0.4715547640349802,0.3566286719908184,0.1363143900309549,0.9469570899883358,0.0118500928581839,0.3823796924433943,0.0261597313266643,0.024338748829441,0.8566990121641557,0.0314999687694481,0.0306195863317365,0.2856327948366508,0.1508320116068511,0.0089544531264267,0.0348605906308552,0.4878635977883284,0.0,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.879824692,7000.000003474699
1158,0.5732472130939021,0.7399168867607434,0.0139551455887883,0.296873991374994,0.340247671519961,0.011719501361781,0.0660271924758608,0.0072497633910528,0.3526571585460321,0.3600920096764313,9.134120781371808e-05,1.0,0.6799349948807772,0.3574313036662666,0.2290840763376283,0.9508125376207156,0.0,0.3772659984455594,0.0126614105350119,0.024880933399369,0.8535887204767585,0.0161929921688284,0.0179111444786976,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017822786379,0.4882212648161125,0.1096350574520578,COc1ccc(N)cc1Cl,2,2.457193524,549.9999995685208
1159,0.4394275828674991,0.7391188472026822,0.008008867950672,0.2741938591258315,0.2991212361387174,0.0126340903972739,0.1355731880138617,0.0052246875684245,0.3543465752026088,0.3424487182712238,0.0073150520623366,1.0,0.6202473878658852,0.3574572284448357,0.2571662150057262,0.8506936771250285,0.0,0.6247552683737136,0.0212029237980639,0.0214165510182173,0.7122055753620948,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1744982631439852,0.4883122546985569,0.0,Oc1ccccc1S,1,2.8505705210000003,177.9999999020723
1160,0.4415756642592892,0.9363726781966328,0.0135157069617371,0.2617515629362901,0.4772709031801875,0.0237243870493498,0.0120103086217706,0.011754967018168,0.3489040830873269,0.3794399533788615,0.0482058353433089,1.0,0.4832207067547864,0.3565101781959855,0.2263102688247538,0.9463620264745152,0.0,0.5301000620447212,0.0122627107990158,0.0973549953177641,0.8558246758501776,0.0340785749554834,0.0119784076168017,0.2460334230665616,0.1510889036489713,0.0146828195105527,0.0348147785112939,0.4879715014725836,0.0,CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,2,2.2404728030000003,1600.0000008483
1161,0.4416322405688302,0.7658399438145275,0.0295334428630812,0.2821903609582442,0.4861722605627651,0.0489925678438977,0.0119324603820931,0.0220791913203917,0.3488978298205796,0.3913812618542983,0.0379892600421372,1.0,0.5369683939207525,0.356554138326805,0.2400777004022872,0.94657281690721,0.0116143938968017,0.522987665579187,0.02679549577055,0.0280895348853616,0.8558197139122787,0.0392776220471665,0.0237305804516028,0.2875343817736469,0.24998604273801,0.0143989271669299,0.034819590509115,0.4879715073672596,0.0,CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21,2,2.273381766,1579.0000008613406
1162,0.5749352164406509,0.7489039255901103,0.0195094914784536,0.3106625775678027,0.5132350531732722,0.0468780054471241,0.0114274638819795,0.0412011805791092,0.352443942842964,0.3895068575552353,0.0285147803335563,1.0,0.5574649933929194,0.3569855952583758,0.1937661835906677,0.9487516005647444,0.0,0.3761195090432695,0.0177008315224223,0.0779577027169515,0.8541400607251255,0.0385583542635208,0.0321204127371553,0.2799805781822013,0.1109947883041347,0.0158541110607146,0.0347871392942505,0.488169328730514,0.0496006296514064,COc1ccc(CCC2=NCCc3cc(OC)c(OC)cc32)cc1OC,2,2.59651646,899.9999992324564
1163,0.5747417197631874,0.7439521940673701,0.01821097013005,0.2980372226228831,0.3614837019612162,0.0109284999221816,0.0660271953185955,0.0051008047451051,0.3490574484295038,0.5026082859454619,9.134120781371808e-05,1.0,0.752136358741792,0.3573878647607123,0.3321806757150038,0.9506043803001542,0.0057133850297982,0.4266873980055966,0.0165226917620013,0.0485116829857878,0.858025288083482,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.2040017827465772,0.4877818062188583,0.1148631648072639,O=c1[nH]c2ccc(Cl)cc2o1,2,2.150160091,1199.9999988870793
1164,0.4394263802374598,0.4779311584761416,0.008008867950672,0.4704247078022899,0.0971598494714073,0.0126340903972739,0.0074255422108469,0.0052246875684245,0.3382445661492917,0.3195323792011517,9.134120781371808e-05,1.0,0.5372881108321136,0.3604004131674626,0.1227423945211071,0.965324580084622,0.0,0.6543477490802198,0.0072663924857671,0.0,0.7113046357286242,0.0,0.0053280179848159,0.3286002056640692,0.2452888673003746,0.0,0.0347353560470893,0.488312268730884,0.0,C=CO,1,2.838,63.969873089592795
1165,0.4394275702922576,0.7148673976223818,0.008008867950672,0.3515103561401813,0.2987700250050758,0.0126340903972739,0.0109557497961603,0.0052246875684245,0.3545202965712822,0.3304916613490051,0.0103079165089854,1.0,0.4955915634770945,0.3572165134564886,0.1958539368203825,0.94985895983312,0.0,0.6111852020103616,0.0072663924857671,0.0,0.7121833653952626,0.0146520146520146,0.0058043469933129,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347353823558803,0.4883122519303245,0.0,Cc1cccc(O)c1,1,2.650170999,242.00000014441858
1166,0.4395907901976308,0.936179656508636,0.016017735901344,0.2654693176758793,0.3733093791564678,0.0252681807945478,0.0111140308423658,0.0103867997195363,0.3531066564474008,0.3579105757778932,0.038731355634728,1.0,0.5049266387897957,0.357112399265119,0.1645064626618718,0.949309067960912,0.0,0.6186711464303067,0.0145327849715342,0.024338748829441,0.7123818999182389,0.0149541498338411,0.011683941712357,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347446350257245,0.4882607425676633,0.0,CC(C)(C)c1cc(O)ccc1O,2,2.352626916,738.0000002571114
1167,0.4422720713662684,0.9349776444935416,0.0104119242265286,0.2612624265690038,0.4121341048950281,0.0235816948864559,0.0660253844619704,0.0171944929943055,0.3491000088659206,0.3936819201588701,0.0855802781928559,1.0,0.5288761423863635,0.3600756927824698,0.1410142284220086,0.9637331481643012,0.0,0.4117723686424474,0.0094466694204486,0.0235234532472169,0.8566104175605886,0.0154168328399009,0.0181260969108684,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.2040017836515625,0.4879543521237278,0.0,CC1CC(Cl)CCC1C(=O)OC(C)(C)C,2,1.70830784,4556.000001774916
1168,0.5749597550179122,0.728154411206348,0.0220629862032106,0.3219240017620476,0.3502531781879475,0.0354438884111308,0.0091123936309498,0.025537771182923,0.3413495148662273,0.4124193475447362,0.0103079165089854,1.0,0.6527743873413437,0.3588629356688587,0.1952664794824986,0.9578428852565009,0.0059250464290919,0.4166594157864461,0.020017600258616,0.0243809785274503,0.8565863923275551,0.0,0.0243135446619632,0.0215423486219559,0.0145070877644708,0.0,0.0348439104532737,0.4879120876500188,0.1093269059770842,C=C(C)C(=O)OCCN=C=O,2,2.024626207,1466.0000003606972
1169,0.5743172817804167,0.9389784848138448,0.0164571745283952,0.0296361154339292,0.4008340226088794,0.02248664393561,0.1357377891690347,0.0431986314831382,0.3516258862726221,0.4220516597838237,0.0095658209163945,0.869998235335639,0.7609106898403443,0.362695241737604,0.1779254237473689,0.870053780618148,0.0076134091631542,0.5414353461421862,0.0184551283202528,0.1373423318253535,0.85415979106011,0.0122566491390155,0.0454680922423502,0.1636780106909293,0.1368447954425626,0.0210743868752665,0.2040105752579962,0.488148817391291,0.1865065500724236,O=P1(N(CCCl)CCCl)NCCCO1,1,3.3028452230000003,129.9999998629092
1170,0.5742860641650223,0.7430299390290562,0.002565371444407,0.2862868833152983,0.4849185433887392,0.0,0.0660274874743508,0.0435574378557857,0.354508794013832,0.3165190341437988,0.0184810815636996,1.0,0.5228749104903299,0.3570341055226184,0.1968151131924049,0.9489645288872338,0.0,0.5369958764403051,0.0023275444047341,0.1078679590396907,0.7122023269543795,0.021916218546247,0.020387466322106,0.2363797279541366,0.0391923478606474,0.0130272794573251,0.2040017867918019,0.5355233303386258,0.124298630242473,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1,2.807921411,490.00000009630503
1171,0.5763995944210774,0.7435006338960778,0.0265286327916229,0.3375178239446142,0.4034900346436488,0.0235816948864559,0.0107228379745781,0.0234857872810496,0.3490402442086761,0.466790713210342,9.134120781371808e-05,1.0,0.681578595818445,0.3573645612059246,0.2355349199556901,0.9508232651011632,0.006048062309157,0.4245613485981219,0.0240692516298198,0.0,0.8565212460087828,0.0349624134000897,0.0322983099957238,0.0725385058321321,0.0387730376799495,0.0161126027959447,0.0348407375915977,0.4879499726803801,0.2741124304023376,COC(=O)Nc1nc2ccccc2[nH]1,3,1.281421746,10000.999998219137
1172,0.4427923107943323,0.937417035162312,0.0264296601278726,0.0312711773334672,0.269394874682415,0.0467002825827683,0.1357455099204331,0.016634726728083,0.3494554037417816,0.5308561497127685,0.0103079165089854,0.8094603656384555,0.6583267817980005,0.363746716034766,0.1468176612656334,0.8696096158894634,0.007764696462892,0.5762431339500627,0.0275030980047053,0.0,0.8541626790038621,0.0,0.0296972905370148,0.0134256379738498,0.0345428495674741,0.0,0.1650846229268139,0.488107038195264,0.0,CCOP(=O)(O)O,2,1.896415976,1600.0000017430496
1173,0.5751416218580603,0.7659105005686656,0.0421306835052158,0.2889677413449539,0.4854416794456805,0.0354247838441305,0.0120798719034097,0.0162971983125401,0.3472472312112227,0.4550695911436845,0.0292568759261472,1.0,0.6366369141716723,0.35630621223803,0.2482041233431223,0.9452161431732544,0.0059250464290919,0.3918004615679429,0.0382248882024388,0.0,0.8560796939069865,0.0403806786002909,0.0370461317679603,0.1783762741444952,0.2151799906548435,0.01152516561185,0.0348493924202362,0.4879002919062216,0.1088728744325688,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,3,1.474650342,9999.999989766713
1174,0.5769638196358449,0.7034436020315302,0.0094182386824758,0.0397185656364358,0.204328640270571,0.0,0.2093101846711738,0.0148737054128744,0.325330390695935,0.3856927246399727,0.0169469019080291,1.0,0.6301908417243794,0.3658834169900068,0.1850633888692465,0.7559062825501731,0.0145430129681443,0.5148375398974995,0.0085451051525655,0.0,0.723010484181086,0.0,0.0119294773386367,,,0.0,0.5475362642718312,0.5348790176450381,0.2082107903580994,C[As](C)C#N,1,3.418,50.03851892275448
1175,0.4422709056535268,0.7078266018363907,0.0104119242265286,0.3015742672005383,0.365664597677613,0.0235816948864559,0.007453240124429,0.0060968568336358,0.3417756972866366,0.394007914185408,0.0671547947604707,1.0,0.4796836786201938,0.3604080124529245,0.1236183824113024,0.9653813569419376,0.0,0.4378094713109879,0.0094466694204486,0.0280895348853616,0.8565466857855685,0.0,0.012148865301533,0.031973301987738,0.0345428495674741,0.0,0.0348392903755921,0.4879543692738101,0.0,C=COC(=O)CCCCCCC,3,1.414,6562.846134931298
1176,0.5774265611434768,0.9361499629280844,0.0231081375324135,0.2659767342002856,0.4121714015469553,0.0230528101395801,0.0088417127278441,0.0305741503955916,0.3490191778541061,0.3968771199573978,0.038731355634728,1.0,0.6154425308401053,0.3591876764299602,0.1515214563159775,0.9594851504418964,0.0,0.447709021675727,0.0209658590901743,0.1118918561079073,0.8572736874221183,0.0234334843424854,0.0323879468554643,0.0268512759476997,0.017271424783737,0.005735721609601,0.0348578260962171,0.4869002393691874,0.2500038011664734,CN(C)C(=O)Nc1cc(C(C)(C)C)on1,2,2.525487005,629.9999993492236
1177,0.6023988341385518,0.7264910427745567,0.0245531384231675,0.2736513466587728,0.4096665631561611,0.0244962839219488,0.0076809381914842,0.0239825718374223,0.3473291268497808,0.4308200143238537,0.0760700554077758,1.0,0.5681863171681838,0.3603633599083551,0.133090868889821,0.965296989344266,0.0119220905913562,0.5074030558884934,0.022276898762594,0.0,0.8556559684765175,0.0063445084526332,0.0243712646211548,0.0699039917046174,0.0140064392381388,0.0222143542724669,0.0348385773072118,0.4879528388105687,0.1652376521193834,CC(N=NCCC1CCCCC1)C(=O)O,2,2.610932331,519.9999995768998
1178,0.5734047411173522,0.7598580585602883,0.0206021496862566,0.3188120928206881,0.3765256836578033,0.0,0.0123838700067487,6.257541731269304e-05,0.3545065745842304,0.3460036498068776,9.134120781371808e-05,1.0,0.5255214080838099,0.3559387058370782,0.2240884016769008,0.943704067718914,0.0,0.5767873210839253,0.0186921930281424,0.0968887118842248,0.6061445543069576,0.02732969041624,0.0118054200345383,0.1433686130812277,0.0575264994862477,0.0104719470304945,0.0174351677562907,0.5357253958245788,0.1851792593323198,Nc1cccc2c(N)cccc12,2,2.198783382,1001.0000010156698
1179,0.5815815404611311,0.7595812283997989,0.0310338684455353,0.2951831475838737,0.4471026479315743,0.0239002950862021,0.0660273502350117,0.0050394769050991,0.34734061053788,0.4557368029115627,9.134120781371808e-05,1.0,0.7227633156218266,0.3574043421706982,0.2866023244055228,0.9507077372491248,0.0048868076169572,0.4140033901309632,0.0281568218961584,0.0265388823119662,0.9952012407946272,0.0223858127279747,0.0366363538288209,0.1337486294008018,0.0701041921780055,0.0115157840980762,0.2040017855177165,0.4852873447102196,0.1313461574872739,Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl,3,1.6182212459999998,6375.000007008495
1180,0.4413921316765581,0.7042646049049439,0.0067578534808685,0.2693428927890513,0.2393144360165433,0.0118621935246749,0.066076161694347,0.0177967862561117,0.341812113100523,0.3502317332131708,0.0080257011527572,1.0,0.7195255179302908,0.3626494000194948,0.2742193428049845,0.9754661772452052,0.0053372199503231,0.5373527949743763,0.0061313553995079,0.0257235867297421,0.8546098675159824,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105845745561,0.4880212985258176,0.0,O=CC(Cl)CCl,1,2.899581137,159.99999997553343
1181,0.5734072373761305,0.9375336532955532,0.0279102911775767,0.2638106530377334,0.5451521833028398,0.023439002723562,0.0118196315756956,6.257541731269304e-05,0.3540835908776223,0.3605802203007118,0.0285147803335563,1.0,0.5324387926672375,0.3568693878446203,0.2263705348377691,0.9481769535053268,0.0,0.4109377191561862,0.0253228210700238,0.0734511347190494,0.8541345786487632,0.0426990998149904,0.0254195388972834,0.3402403275966586,0.064806327467693,0.024183925747982,0.0347624708675762,0.4881904007632477,0.0710362455925125,CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1,1,3.063102793,355.0000003488128
1182,0.4399796889830949,0.5133468683515549,0.011662938696332,0.2988614617407723,0.4170727051215954,0.0243535917590549,0.0071353804815103,0.0252610819904528,0.3524254231372969,0.2852596982745814,0.1050527135947942,1.0,0.4369034897228574,0.3609926043078889,0.0929819136784491,0.9683666581243714,0.0,0.4963469059285667,0.0105817065067078,0.0289035036829259,0.8532393920745829,0.0,0.0121954253800686,0.1556285625617361,0.0426752498792811,0.0,0.0347571423237654,0.4882129139781742,0.0,CCCCCCCCCCCCOCCO,3,1.546226095,6549.999997407037
1183,0.575249316156867,0.731162382613042,0.0015360557414042,0.3420714836831829,0.3897503728477042,0.0112994889368166,0.0113666217574325,6.257541731269304e-05,0.3548197112315843,0.4525803248268041,9.134120781371808e-05,1.0,0.4685124981493507,0.3569270822434681,0.2180083736804508,0.9485112260023923,0.0,0.5982691150691215,0.0013936531312296,0.0530777646239325,0.5884390412957347,0.0167359490870049,0.0070012281304745,0.1165155871625675,0.0145070877644708,0.0130272794573251,0.0176189485314065,0.5352950497902859,0.1013731686859999,C[n+]1ccc(-c2ccccc2)cc1,0,3.686980811,34.99999997725833
1184,0.5761541915850554,0.7674859257715674,0.0241136997961163,0.3235341199942521,0.4685980834368853,0.0,0.0114269440831421,0.0097176174564247,0.3491059325597355,0.4294699070709356,0.0205244918101572,1.0,0.5808127418986464,0.3568527094557247,0.2358318290567276,0.9482430258352378,0.0,0.4835965004508732,0.0218781990265979,0.024880933399369,0.8556886234939619,0.0411379764648241,0.0260977002942741,0.192526995599804,0.1167411261623289,0.0140026465988907,0.0348054192021199,0.4880198206449552,0.1893660284067985,Cc1ccccc1-n1c(C)nc2ccc(N)cc2c1=O,1,3.645612191,59.999999960118274
1185,0.5742467868047585,0.7443740229698721,0.0295967853678813,0.0952526458277782,0.5268273912034719,0.0474487740986997,0.1390728843356944,0.0239484938913783,0.3488766958426163,0.4024495626510875,0.0145387629168595,1.0,0.6957688817111589,0.3574484959257558,0.3249016886260813,0.8349797468809018,0.0,0.5373670132836573,0.0450279269409672,0.1491575500763369,0.8562024693260403,0.069088644156349,0.0518854690537641,0.2774283446158705,0.0735662340726225,0.033449579825485,0.1753677704313632,0.4879701371664103,0.0988353505769202,O=C1C=CC(=O)N1c1ccc(SSc2ccc(N3C(=O)C=CC3=O)cc2)cc1,3,1.73608827,7499.999993421942
1186,0.5747257986422423,0.7452693061772258,0.0250717551812189,0.2869271122075691,0.4769620921946238,0.0354247838441305,0.0660274319015801,0.0162971983125401,0.347309044370877,0.4080077802084656,0.0190403006249754,1.0,0.6458172670426007,0.3571356801066875,0.2804123102603141,0.949514635915251,0.0117990747112911,0.397487569871631,0.0227474362888597,0.0463115495032625,0.8558893264968966,0.0491954466717532,0.0309887250142247,0.2212781064145856,0.1191904393829818,0.0195013168733187,0.2040017866229073,0.4879108741694231,0.0622377649286402,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1,3.4077350460000004,118.00000002885801
1187,0.9965227719066369,0.9361494037391668,0.0170787228567469,0.2754061096210841,0.3870313751630202,0.0447678512127941,0.0109101494639975,0.0050394769050991,0.3472975303087094,0.4694985121099466,0.009205005846731,1.0,0.804133144613544,0.3572516470355258,0.2939806147079835,0.9501073599456614,0.022184732019681,0.5244270677473031,0.0154954113611465,0.0530777646239325,0.9966649199646224,0.0078926759647591,0.0348695057755102,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0608763007187995,0.413188576779309,0.0968729516542913,O=[N+]([O-])c1cccc(C(F)(F)F)c1,2,2.495949032,610.0000006878774
1188,0.6089622708439537,0.7661156471856684,0.0384489004137057,0.3103051702466334,0.5738296916445864,0.011719501361781,0.0119736424519073,0.0622577513934073,0.3527056058518937,0.3747838106230196,0.038731355634728,1.0,0.5906865542735421,0.3565303660813608,0.2238155309945234,0.9465566264030676,0.0,0.4752789484205375,0.0348844309549038,0.1605693537667894,0.8532420553253673,0.0614073362538155,0.062209080803164,0.439657028548839,0.135836931736086,0.0340528793319421,0.0347526341308208,0.4882399312863948,0.2903672779054195,CCCc1nc2ccnn2c(N2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.204640824,299.99999971823985
1189,0.5749349385689537,0.7418047182570905,0.015305132722342,0.2844126260338563,0.5316552113679722,0.0235816948864559,0.0116923661545522,0.018869816115447,0.3491331818156199,0.3591339098036923,0.0402155468199098,1.0,0.5053244183926818,0.3568943954140552,0.211780168919302,0.948307084754728,0.0,0.3798421636604239,0.0138862448591081,0.0758648655736281,0.8556621104006499,0.0292056535858463,0.0194927458262734,0.3304911061658082,0.0896438087489425,0.0182632529725724,0.0348068289078542,0.4880103090007307,0.0442729987499932,Cc1cc(C(=O)c2ccccc2)ccc1/N=C/c1cccc(OCCC(C)C)c1,2,2.264,2099.0958418932346
1190,0.57406372167163,0.7431209888246336,0.0147983926839406,0.3522832738236087,0.4037894099398925,0.0237243870493498,0.0109704709281593,0.0120055346543455,0.3488990447244001,0.394896345409246,0.0103079165089854,1.0,0.6007696603693202,0.357209326920463,0.2560528527108777,0.9499018962681306,0.0,0.5382408167460566,0.0134264830013828,0.053162224019951,0.8558446217046307,0.0366900599449397,0.019075446846414,0.1353219511321714,0.0299713482818298,0.0167247899127425,0.0348149689120683,0.4879716162513111,0.0985194056287064,Cc1ccc(N2C(=O)C=CC2=O)cc1,2,2.421042856,709.999999607499
1191,0.5736029241360987,0.7521024900855153,0.0151744888061917,0.2889868677297194,0.525763564013772,0.0235816948864559,0.0116855800815557,0.0060968568336358,0.3491003236136152,0.4286785251870861,0.0599066018296624,1.0,0.5065621578206927,0.3569665755525008,0.2052922345929332,0.9487206239593928,0.0,0.4480113964487512,0.0137677125051633,0.024880933399369,0.8566185446865737,0.039267779137946,0.0195880356483767,0.3018013740472818,0.1696266782337875,0.0165179284674899,0.0348393874429761,0.4879540740503907,0.0462416478207559,Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1Nc1cccc(C)c1C,2,2.028217911,3499.9999975617166
1192,0.5751885396807819,0.7612998495378333,0.0219204655674102,0.298032527318839,0.3917690057900987,0.0235625903194555,0.0660272235208809,0.0098415002797441,0.349079032935465,0.5021729168253872,0.0100232456339795,1.0,0.7474926923902102,0.3573870025096206,0.2925051904704215,0.950602830089185,0.0123942967625482,0.4260128177746609,0.0198882922361308,0.0485116829857878,0.8580558490482564,0.0498346981699555,0.0315433440332302,0.1003513310244606,0.0406773778846502,0.0165119767599663,0.2040017835815983,0.4877725470085955,0.1049494498327768,O=c1oc2cc(Cl)ccc2n1CO,2,1.852987275,2799.9999972512246
1193,0.4417315023044039,0.7650260718777574,0.0288327164037292,0.2989366988032475,0.4945887962720338,0.0597974801701858,0.0105801184423651,0.0379702532574363,0.3488987771670618,0.4533966641891083,0.0955782338862133,1.0,0.514070491931992,0.3576203135358249,0.1479998412572425,0.951650235528711,0.0,0.380507133996362,0.0261597313266643,0.0776654607378266,0.8559097634615987,0.0166750357136659,0.030029291272012,0.1249554061622991,0.1323839235092896,0.0034008645583099,0.0348258600277457,0.4879714449554686,0.0,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,3,1.5294868190000002,10000.000005660611
1194,0.5747650799477502,0.756469425076782,0.0075337991646707,0.2773376704028997,0.4190016849389124,0.0,0.0116701049161975,0.0304104290523083,0.354844678186695,0.3389183737655281,0.0182982050323845,1.0,0.4962090272786476,0.3566436275332008,0.1865441829740707,0.9471275005675855,0.0,0.5369911663685545,0.0068353657441497,0.1034390528658755,0.7118179514099429,0.0495778557656964,0.0138296968435335,0.1724657340909149,0.0575264994862477,0.0494531234079348,0.0175704409304134,0.5354095633292646,0.1735455755599432,CN1CCC(c2c[nH]c3ccccc23)C1,1,2.685698373,413.0000001123342
1195,0.575523630901033,0.9390528325466776,0.0311803479878857,0.2505646062775172,0.4256128966142165,0.0363584774466237,0.0082746536482487,0.0232548731634081,0.3489077710587184,0.4157762977288773,0.0591645062370716,1.0,0.608666668209422,0.3597894279132397,0.153913791010491,0.9623708977843136,0.0230786374556471,0.5538741720906946,0.0282897218081571,0.0,0.8558359449528552,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0030418257338603,0.0348171743825636,0.4879709916724359,0.1548099756474008,CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,1,3.270062215,121.49999998591626
1196,0.5754057097168184,0.9413834130754236,0.0455234664185751,0.0320240709496849,0.6183061148433314,0.0755013535667804,0.1359585253934574,0.0499172192351522,0.3449565404411343,0.4587044248368334,0.0542866259989949,1.0,0.6121049953721359,0.3563748075059936,0.2344030469160441,0.8461020077959852,0.0200862138970232,0.477049601365031,0.04732314434008,0.1596453451593406,0.855345144055046,0.0397855049107556,0.062564393343345,0.5919450842042285,0.1181358245168378,0.0311652237683116,0.174561097189065,0.4878236837962278,0.0588602471063688,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1,2,2.348853065,3000.0000017008824
1197,0.5763659337413214,0.9361533850064948,0.0220313149508105,0.0576678246132959,0.3531088124116853,0.0241472823628595,0.1357078219654075,0.0278420103969869,0.3523916982473017,0.3877696862525336,0.0307410671113289,1.0,0.6288368500592468,0.3600246121266679,0.1351075711137025,0.8484674973667804,0.0110929921398446,0.2610491954125001,0.0199888651425082,0.0236892679203112,0.9948836775725614,0.0,0.0240792151889452,0.0129087470659252,0.0036267719411177,0.0,0.1745091603956238,0.487696978722011,0.1058461085710261,C[S+]([O-])C/C(=N/O)C(C)(C)C,2,1.948,1998.1716585877657
1198,0.4415807104052469,0.7655835056584825,0.0135157069617371,0.2871941253414094,0.3749174590089806,0.0237243870493498,0.0663184074922964,0.011754967018168,0.3489151485268366,0.4231514013052125,9.134120781371808e-05,1.0,0.5686047385017108,0.3590978283760672,0.5518016641532395,0.9583090824161336,0.0159388978303315,0.5408654380813049,0.0122627107990158,0.0,0.8558304378587496,0.0533733979500635,0.0345443971226196,0.048214594939531,0.1360111978789613,0.0243793248931153,0.2040305063962662,0.4879716162197977,0.0,O=C1C(Cl)=C(Cl)C(=O)C1=C(Cl)Cl,2,2.028988303,2300.0000012098735
1199,0.5732458668149489,0.7517317354300806,0.0139551455887883,0.2885342152723809,0.3865672454749291,0.011719501361781,0.0112049643605799,0.0128489800677941,0.3528766863660957,0.3295630208786106,0.039656327758634,1.0,0.5152398226518565,0.3570069610371827,0.1487134097944278,0.9488348502331893,0.0,0.38195943356014,0.0126614105350119,0.0264315859727644,0.8536024007113423,0.0161929921688284,0.0122566476539392,0.0862633072472379,0.0406773778846502,0.0052359735152472,0.0347526237616723,0.4882403357449932,0.0814967286737305,Cc1cccc(C)c1OCC(C)N,1,2.73497672,330.0000002049548
1200,0.4423771831923049,0.9352061804546092,0.0208238484530572,0.265757527766127,0.4235652297321256,0.0471633897729119,0.0088625705545898,0.0242838692492876,0.3488756347826013,0.4662360358438018,0.0674293429467405,1.0,0.5374817807329962,0.3591426167360285,0.1596160292833697,0.9589813158032886,0.0114845687697843,0.3920043087662513,0.0188933388408972,0.0546706468953372,0.8566266581160921,0.0185316383444945,0.0249441498150573,0.0675443689400208,0.0239506741958061,0.0045344860777466,0.0348469275073839,0.4879091130576922,0.0,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,3,1.485399096,7399.9999971530315
1201,0.4416904637982304,0.7162456332905854,0.0119598566875828,0.3669321415492106,0.3218008835033396,0.0227906934468565,0.0095888385258747,0.0064171610508044,0.3416236449019748,0.3982187415519242,9.134120781371808e-05,1.0,0.5570410521950523,0.3585682234124182,0.2472367648226049,0.9564850459576572,0.0,0.3787457321051857,0.0108510982202187,0.0,0.8557660856445178,0.0198322841112567,0.0123820403118715,0.0659836393778577,0.0072535438822354,0.008550308946055,0.0348176514733197,0.4879632965971485,0.0,C=Cc1ccc(C=O)o1,2,1.768734129,2080.00000197009
1202,0.5742296001154774,0.7477766171376061,0.0049367564678635,0.2655062429980711,0.4551830718165968,0.011719501361781,0.066027403311876,0.032559387698256,0.3524237044293186,0.3418053916755775,0.0489479309358998,1.0,0.5275607593116785,0.3571891629471819,0.1484952862220105,0.9496041018674476,0.0,0.3796170644427081,0.0044790862233077,0.1008326703613887,0.853600860521996,0.01366484520812,0.019086612824356,0.1617084684576858,0.0737783374074686,0.0052359735152472,0.2040017856834657,0.4882402942701142,0.0658796220916412,CCOc1ccc(Cl)cc1C(CN(C)C)C(C)CC,2,2.65236111,632.0000000709958
1203,0.9965236139956264,0.9361520559424368,0.0277004691304261,0.2754051715144416,0.4825067525431765,0.0570833414103219,0.0111590382555263,0.0112589689847476,0.3418082741222387,0.4651456574127103,0.009205005846731,1.0,0.757216599286811,0.357222931278732,0.2867889092580308,0.9499916792844506,0.0175777531536891,0.5807851191866207,0.0251324509258095,0.0,0.9966183347895368,0.0163520205682701,0.0478020465611206,0.1728570212230493,0.056942298091203,0.012091962873991,0.060876344215065,0.41318826327375,0.1176240615089412,O=NN(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O,2,2.537442683,900.0000006569051
1204,0.4395845664584212,0.712325153969692,0.016017735901344,0.3110903514304898,0.4754562229062976,0.0252681807945478,0.0102074518920424,0.0237443960008886,0.3523951039128992,0.276928400555517,0.0978045206639859,1.0,0.4439570207137334,0.358284865818149,0.1271473359563684,0.9551209627580802,0.0,0.6042945938248958,0.0145327849715342,0.0,0.7111716623562846,0.0,0.0114157842356765,0.1594678681357468,0.0143816248715619,0.0,0.0347445718192666,0.4882608548801153,0.0,CC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)CO,3,1.486372882,10000.999996983997
1205,0.5732444737278979,0.4998472771394976,0.0183099427938003,0.3120633026657618,0.2013510263114029,0.0126340903972739,0.0050346703633417,0.01851948205197,0.3524658694710767,0.23739376520036,0.0095658209163945,1.0,0.5572116835898746,0.3626827182051313,0.0749787823296634,0.9766444437032796,0.0,0.6984979777099248,0.0166124889998383,0.0289035036829259,0.7110136504659751,0.0,0.0111721407005745,0.2142145489730824,0.0502375193054813,0.0,0.0347352937728195,0.488312275459395,0.210294803644715,NCCCO,2,1.43,2790.6382592717728
1206,0.5751920805854203,0.7613579217779769,0.0068884973970189,0.3194409513692287,0.5138919301445316,0.011719501361781,0.0112637990734936,0.0361594207434476,0.352465869471077,0.3583284561222791,0.0307410671113289,1.0,0.5059818208164681,0.3571463575092382,0.1861808476863245,0.9495777033321878,0.0,0.3842158892270347,0.0062498877534526,0.0535412712912972,0.8536017782642759,0.040358322975741,0.0213466818482893,0.2671215798757976,0.0661023255532077,0.0292503500379137,0.0347526609921289,0.488240190379836,0.1053325386337977,CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1,2,2.69709228,700.0000006759933
1207,0.5742356944618596,0.7295888989266557,0.0062194421900671,0.2808389975969363,0.5199848400808144,0.011719501361781,0.0110721490503827,0.0443290126826094,0.353050889104022,0.3096777922812064,0.05804606811452,1.0,0.4903750881425534,0.3572730816091738,0.160155040928307,0.9501836798223934,0.0,0.479570811523728,0.0056428584256748,0.1110478759928744,0.8532406033355123,0.0218853168303595,0.0215281381690137,0.2294260788099531,0.0194374699802961,0.0280121872908369,0.0347525912978803,0.4882402183847988,0.1038569819604358,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,3,1.7284414680000002,6849.99999261175
1208,0.5747707759544671,0.9368107701409424,0.0155426671153427,0.2480704852751552,0.4799742694216706,0.0126340903972739,0.0117235693923856,0.0351269531681629,0.3524658694710769,0.3418583794556726,0.057121095990614,1.0,0.5198855910937862,0.3566282106194321,0.1728733232796253,0.9470483548685416,0.0,0.5450174699543429,0.0141017582299168,0.1249281873036615,0.7121329082154577,0.069035243705816,0.0203472907550551,0.22986235380039,0.088255949006193,0.0395958274994464,0.0347353376662062,0.488312100052037,0.130516335274623,CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21,2,2.374752927,1200.0000004182311
1209,0.3469846963879353,0.9361129333008632,0.0,0.2357485211885015,0.2955057826082213,0.0,0.0665704577771959,0.0152760184644877,0.3524428836813533,0.336047609017055,0.013621917163017,1.0,0.5999106173045115,0.3627289944347398,0.4150306842534401,0.9753822222923042,0.0091016364808979,0.728379255249998,0.0,0.0257235867297421,0.5713525316377126,0.0,0.0278302954044389,0.0129087470659252,0.1260783609449031,0.0,0.2040426467392209,0.7941490743279513,0.0,ClCC(Cl)C(Cl)(Cl)Cl,2,2.274402849,1150.0000004924802
1210,0.5958735952897152,0.7547466872073979,0.026924523446624,0.2291014007579447,0.4276884327634926,0.0244962839219488,0.2091794892293459,0.0261841440261609,0.3473381545729612,0.4465941574253368,9.134120781371808e-05,1.0,0.841432872084577,0.3586742648683714,0.3568200896518619,0.9570448436297152,0.0059250464290919,0.5147913268315572,0.0244284405811677,0.0536485676304989,0.8556598354479342,0.0401847752056177,0.0440394336438331,0.0865512361185425,0.0616756505584493,0.0233062627150401,0.5908965427776938,0.4879527542007217,0.2459077653240668,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,3,1.684797415,6250.999997342036
1211,0.589331520051865,0.7082087838333487,0.04364298580732,0.2998240761526767,0.4170993221598102,0.0237243870493498,0.0069808135468986,0.0120055346543455,0.3488289819832128,0.344618748942021,0.0758871788764607,1.0,0.5957476591818885,0.361066820624817,0.1176467430581373,0.9687010595287164,0.0,0.5552773080797319,0.0395969899965876,0.0561790697707233,0.855816266800146,0.0,0.0349985283511002,0.0548673529723999,0.0016118986404967,0.0,0.0348148732377561,0.4879708684005075,0.2768431605067341,NNC(=O)CCCCCCCCC(=O)NN,2,1.964376558,2500.0000001650633
1212,0.3469158410714004,0.9349718499339584,0.0,0.2401903266493036,0.3797741289793526,0.0,0.066554269921263,0.009840400778366,0.3524241179129894,0.3002573008496261,0.0720089151781396,1.0,0.542225021913846,0.3611375518498592,0.1886842414969987,0.968995245670465,0.0037644165305748,0.7279661887219886,0.0,0.0257235867297421,0.5706552966691077,0.0,0.022382942369377,0.2867187257979821,0.0894644144390848,0.0,0.2040351264774607,0.79201831847343,0.0,ClCCCCCCCCC(Cl)(Cl)Cl,1,2.856743583,369.9999997030995
1213,0.4413992175668633,0.7110838125251034,0.0067578534808685,0.3144692399367921,0.3938450827175018,0.0118621935246749,0.0102637736431244,0.0059087712177403,0.3472847113247959,0.3150925088467545,0.0599066018296624,1.0,0.4404498856054729,0.3579742916465335,0.1423386076392617,0.9535825529485464,0.0,0.5257428834921571,0.0061313553995079,0.0,0.8556385029131773,0.0,0.0056160026405267,0.0861409645211811,0.0086357123918685,0.0,0.0348050583382392,0.4880211599075781,0.0,CC(=O)C=CC=C(C)CCC=C(C)C,2,1.630674788,4501.0000012415785
1214,0.1400366114054587,0.7111900992872547,0.0,0.1180125257966584,0.413094601933638,0.0,0.1356450998636865,6.257541731269304e-05,0.6191249403403445,0.2937602399178648,0.0170690110340377,1.0,0.460571537607761,0.357276247671525,0.2317740050523984,0.8493926879126875,0.0,0.603393598468704,0.0090874804691007,0.0503346741482759,0.5755719889869284,0.0126890169052664,0.0067351108887966,0.1108643067171259,0.0036267719411177,0.0139625960406593,0.1745016944038104,0.7858572436216391,0.0,c1ccc(CSCc2ccccc2)cc1,2,1.787020998,3500.000003502929
1215,0.5958044621261622,0.9349773369407932,0.0070547714721193,0.1176065315236662,0.3730997599467143,0.0,0.1355942345333807,0.0125069330930244,0.3530952912556055,0.3462005959822239,0.0251350630249481,1.0,0.7956598471669747,0.3593485840946719,0.3054991310922756,0.8507687622347487,0.0031014011011246,0.5074091777156188,0.0154882275821195,0.0771788124822545,0.7347508278274262,0.0234134944373521,0.0370824220208899,0.0258174941318504,0.0072535438822354,0.0202616144880429,0.2040281932385407,0.5276278883875595,0.2165671108874074,Cc1cc(C)n(SC(Cl)(Cl)Cl)n1,2,2.634286306,570.00000025917
1216,0.9956562260267549,0.7613244672684213,0.0147983926839406,0.2899169699062907,0.427618425109767,0.0345867395454742,0.0660917648275951,0.0120055346543455,0.3489151485268361,0.4309339973680564,9.134120781371808e-05,1.0,0.8031220889830191,0.3574421747365341,0.3784899992062862,0.9510425218382575,0.0175008525875077,0.54331001037997,0.0134264830013828,0.0,0.995192441279332,0.0630217550295906,0.0365704530347021,0.1107189079228985,0.0880956398061558,0.027851512519619,0.2040106128955141,0.4132596196003076,0.0864083505318781,O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1,3,1.4150151009999998,10000.999997075594
1217,0.1263311666972222,0.7048175783001782,0.0,0.2774427561286408,0.4063198670395502,0.0,0.0078498342977494,6.257541731269304e-05,0.3524242233244216,0.2038930756395839,0.1174955756737386,1.0,0.3520602445524587,0.3604029115430794,0.0846875722997264,0.9654846085293302,0.0,0.7065569234470795,0.0,0.0,0.4302699063968598,0.0,0.0,0.0966041875691825,0.0086357123918685,0.0,0.0019414762166456,0.7908666650249945,0.0,CCC(C)CCCC(C)CCCC(C)C,3,1.53124795,6251.000001497687
1218,0.5751892567798509,0.937867529326494,0.0257606049209208,0.021242275897493,0.5003350090310075,0.0575502838055083,0.1429067309898911,0.030481461989434,0.3489257308131926,0.4481979887910911,0.0205244918101572,0.8521262728992209,0.7137768163923334,0.3557745698348915,0.2527726158822129,0.8269892367248718,0.0183955557332633,0.5453364488309284,0.0384224421256801,0.0235634225427433,0.8560580667772779,0.0375722833088217,0.0524390119288982,0.192632137993529,0.1230345725155868,0.0135137727643548,0.1748346668988085,0.4877424058210963,0.0581274217532488,CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O,2,2.863735541,500.0000002376959
1219,0.4394283040588131,0.746467065158838,0.008008867950672,0.2980276091270841,0.4032480799119985,0.0126340903972739,0.066027316489019,0.0052246875684245,0.3544960596596802,0.3501870536616439,9.134120781371808e-05,1.0,0.5505208826029978,0.3566925617901074,0.282251377783606,0.9472589266758296,0.0,0.6008795068805514,0.0072663924857671,0.0463115495032625,0.7122074226699209,0.020597102299143,0.0117561410052249,0.1675973687625029,0.0479013483916122,0.0122172715355769,0.204001783766201,0.4883122034146419,0.0,Oc1ccc(Cl)cc1-c1ccccc1,2,1.766956437,3500.0000019445897
1220,0.4407892235581159,0.9356529000991431,0.0153170094419921,0.2642601587249329,0.4048889272228299,0.0360730931208359,0.0107071238546966,0.011074791658868,0.352465869471077,0.4214787327875345,0.0480128361232578,1.0,0.5357348881478681,0.3574348878457646,0.1834415996734432,0.950843078073835,0.0057442031551818,0.4197120487408116,0.0138970205276485,0.0561790697707233,0.8548701567119926,0.0556465502763747,0.0195304825220121,0.0801252566857298,0.0345428495674741,0.0165339350212854,0.0347881571527599,0.488166418041671,0.0,CCC1(CC)Oc2cccc(O)c2O1,0,3.625558478,46.000000051340734
1221,0.3445403111884009,0.4913623220961189,0.0,0.2272697610492103,0.1572283478293697,0.0,0.2091793473468149,0.0113946908239465,0.352017521867157,0.2260824504397712,9.134120781371808e-05,1.0,0.6819447711684015,0.3641094209113167,0.2594898404635289,0.9816497894579314,0.0,0.7441651835246674,0.0,0.0490414341760334,0.2995182589180051,0.0,0.0110001057902603,0.2848942559184051,0.0611825078604343,0.0,0.5908965411022957,0.7966039669374265,0.0,ClCCBr,1,3.35040249,64.0000000223729
1222,0.574977498096936,0.7098695985555943,0.010206061085928,0.3679820888742519,0.273497521298272,0.0,0.0067310140358852,0.0101390340728975,0.3548210810227134,0.3257051846710767,0.0103079165089854,1.0,0.5691256524531575,0.3609040099520019,0.2042675853394959,0.968673828302914,0.0,0.5211545227026784,0.0092598911657477,0.0813290559555981,0.7153359879391663,0.0089724899003046,0.013088401464955,0.0213118718430335,0.5063421058595584,0.0041887788121977,0.0175931177988605,0.5353627369179098,0.3519497918801308,Cc1cnccn1,2,1.71839557,1800.000001614417
1223,0.4426500278513312,0.7095640719727587,0.0288327164037292,0.2832543711448479,0.5908036213826143,0.0597974801701858,0.0079958187110846,0.0368212549900351,0.3488705405433301,0.3987403715212247,0.3137658153698436,1.0,0.4455900508250979,0.3608992584997918,0.1075141719685356,0.967907242330774,0.0060587090966886,0.4140373275003437,0.0261597313266643,0.0561790697707233,0.8568555366259804,0.0,0.030737231301852,0.1500233352641437,0.0140064392381388,0.0,0.0348609823478103,0.4878631498457929,0.0,CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,2,2.231890282,3500.000002679153
1224,0.996090441129876,0.7523296863244655,0.0365486252697005,0.0575538621263724,0.5134582320294989,0.0681471951512777,0.1356889959311271,0.0408374176729978,0.3524347467552221,0.5411405945009399,0.0259447955026895,1.0,0.7822299606161134,0.3573524199229489,0.2518274921160989,0.8488083079865155,0.0176554768367551,0.2715242777106951,0.033160323988434,0.129079098479,0.9956798730057956,0.0525354351893611,0.0642321776341615,0.1663003491967326,0.1021653664011263,0.0244786117254271,0.1745082585059006,0.4132237902452154,0.149016557018613,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,2,2.71030432,746.9999999873746
1225,0.581580480273985,0.7404324683763991,0.029850155387082,0.3240136579635566,0.4003347447143787,0.0248148841216949,0.0109224153172901,0.0168175853990803,0.347333693265477,0.428367318015528,0.0199652727488814,1.0,0.6580792543192753,0.3572365894090438,0.1903369467662267,0.9499939796517204,0.0048868076169572,0.5244364223579826,0.0270828469316283,0.1060482329086632,0.995200932861082,0.01366484520812,0.0303975958389982,0.1010351369553435,0.0239506741958061,0.0052359735152472,0.0349593841178955,0.4852873741406761,0.1768610417393533,CCNCc1cc([N+](=O)[O-])ccc1O,2,2.286674329,1014.0000000475309
1226,0.5742311852108422,0.93742955068672,0.0313664165957362,0.031267859250668,0.5712447891069514,0.0584197839445493,0.1357458182954876,0.0424527408683503,0.3492371604944481,0.5762402304911896,0.0489479309358998,0.7886621788368144,0.5716765245873685,0.3563339189971734,0.1931786776507836,0.8696065006532078,0.007764696462892,0.3813881206525943,0.0319821842280131,0.0286317194552897,0.8543752700250099,0.0272792281255062,0.043744670193937,0.4519862837889467,0.1399897541150986,0.0181379443109865,0.1650846376349534,0.4880608583215635,0.0345663823903432,CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1,2,2.812,785.6243419153958
1227,0.5742209874851933,0.736933927689103,0.002565371444407,0.2600205803020324,0.4428123181620443,0.0,0.0078002250987956,0.0486482646994629,0.6555072288379169,0.2555942218072431,0.08424322046249,1.0,0.4577828898245734,0.3603344395133567,0.1278735207851492,0.9653304555087402,0.0,0.5374326995173113,0.0023275444047341,0.1101266108561084,0.7122800950628653,0.0451805244279709,0.0150858849312068,0.2106934203467362,0.0426752498792811,0.0468319708339255,0.0175144150261909,0.5355378156675714,0.1670375126655454,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,2,2.387662287,960.0000007526246
1228,0.5736156044029663,0.9392951696132626,0.0182782715414002,0.2557993692369292,0.4205467284594631,0.0237243870493498,0.066027296194146,0.0120055346543455,0.3489283180686414,0.3819639505731286,0.0175561094397937,1.0,0.6775087786183766,0.3571897615949667,0.290806948101471,0.9496459178458848,0.0053748415262029,0.5509548028442319,0.0165837538837305,0.0219728006738215,0.855827967439508,0.1956674948735145,0.0241433430238488,0.1317727174043048,0.0534730385728846,0.1469937765412515,0.2040017842594571,0.4879716182533299,0.0826103354816102,O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12,2,2.155322322,1549.999998767425
1229,0.5736087736805053,0.73958590896322,0.0182782715414002,0.3269633590377834,0.3990781509952312,0.0237243870493498,0.0109647751858529,0.0118802508362567,0.3472813261197543,0.3622134174859877,0.029998971518738,1.0,0.5805189942685842,0.3572053673038134,0.1970592242770588,0.9498891793356208,0.0,0.5217314883273926,0.0165837538837305,0.024880933399369,0.8558171730118916,0.0125062767852494,0.018097218925183,0.0946254179476032,0.0349164124699611,0.0060459814369954,0.0348148570738987,0.4879712938431845,0.0895742416469647,CC(=O)CC(=O)Nc1ccccc1C,2,2.020293156,1825.0000010164038
1230,0.5747749866821714,0.7629736894830995,0.0466280013460282,0.2519060171011977,0.6162402833005645,0.105760896581817,0.0119083506015846,0.0908185501666864,0.3488567885549701,0.4287458085915268,0.0554439055853811,1.0,0.5840742720590999,0.3566232517535068,0.1955869107577081,0.9470056342044508,0.0239164929046684,0.3751291091735311,0.0423052746897505,0.2140942703260329,0.8570479692681606,0.0987041015737468,0.0710754214571465,0.5005358169353347,0.3746795353852923,0.0526251849196487,0.0348807894436933,0.4878610582574542,0.0600863025045061,COC(=O)[C@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,2,2.803,999.0478476311863
1231,0.3448377506612325,0.5144258157396895,0.0,0.3021630606815653,0.1572283478293697,0.0,0.066089966892334,6.257541731269304e-05,0.3514574203671539,0.2978519396318385,9.134120781371808e-05,1.0,0.6176325084941635,0.3607649351373956,0.3612174908061487,0.9663228248902096,0.0,0.7116965969390686,0.0,0.0484303277087121,0.455403235142522,0.0,0.0110001057902603,0.0591963696329168,0.0345428495674741,0.0,0.2040106022770309,0.7911669494338305,0.0,Cl/C=C/Cl,2,1.894853978,1234.9999987395904
1232,0.5732469732027872,0.7395709601826661,0.0103010748431283,0.2288636961925441,0.3209050782801613,0.0,0.2091794904176181,6.257541731269304e-05,0.3543451502614699,0.3138101772399253,0.0103079165089854,1.0,0.5922119302685604,0.357204611898011,0.2368150133297227,0.9494970898974984,0.0,0.6046724793528357,0.0093460965140712,0.0444479947897397,0.5932915069053263,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5908965417786934,0.5357765728323252,0.1214835784711333,Cc1ccc(N)cc1Br,1,3.014361838,179.99999992013184
1233,0.44375760582232,0.9378646073744806,0.0296799224054316,0.0307408365528052,0.4344653521838655,0.0557996044339642,0.1357304761119333,0.0134201716986649,0.3489979192896243,0.570458847136586,0.0307410671113289,0.8325234700359991,0.6413640049580925,0.358536141181962,0.189009594015398,0.8698216233966797,0.0133485723954359,0.4019254181159061,0.0304520392952712,0.0265388823119662,0.858085174294519,0.0161929921688284,0.0454091274818997,0.0563401561376464,0.0217606316467063,0.0037023923787444,0.165082189815255,0.4877340218724135,0.0,CCOP(=O)(OCC)Oc1cc(C)oc(=O)c1,0,4.8948829080000005,3.339999998720196
1234,0.4394237144920843,0.7058326074674958,0.008008867950672,0.2793005150169425,0.2680811909648863,0.0126340903972739,0.0071210093876807,0.0113950958760366,0.3524415397288256,0.2384916119947193,0.0492224791221697,1.0,0.4346989114008482,0.3608187910358379,0.0815295998548637,0.967481635840528,0.0,0.68843006107738,0.0072663924857671,0.0,0.7113011477841482,0.0,0.0055715922330881,0.0258174941318504,0.0072535438822354,0.0,0.0347353292988219,0.4883123040775963,0.0,CC(C)CC(C)O,2,1.59571815,2592.0000005664842
1235,0.5815881212982241,0.7441522394258389,0.0376848314495536,0.3357884602958311,0.3909144517515952,0.0231092936466027,0.0107290113172393,0.0100777062328915,0.3473592821011179,0.4468242149666003,9.134120781371808e-05,1.0,0.7422968854257198,0.3573673653817087,0.2855148226049687,0.9506891212693964,0.0048868076169572,0.4122615532248938,0.0341911962788024,0.0530777646239325,0.9952010848907636,0.035789035019751,0.0374212032422607,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.0349598666359508,0.4852872801649041,0.2797787870564745,Nc1nc2cc([N+](=O)[O-])ccc2o1,2,2.253180448,1000.0000001361215
1236,0.6057691529870366,0.7108561861365837,0.0161721332567944,0.3632671205393588,0.3554031574933864,0.0,0.0092839107844221,0.0244130118353982,0.3530569816419748,0.3419701029284651,9.134120781371808e-05,1.0,0.5820728084764532,0.3586575237446274,0.1852102774596623,0.9572251553230432,0.0,0.5183128661579204,0.0146728686625599,0.0887733911941625,0.7428574544186292,0.0063445084526332,0.0263845651112113,0.0329918196889288,0.0463244140048003,0.0054076901935295,0.0193488304535775,0.5239095970484365,0.4514913144645135,CN(C)N=Nc1cccnc1,1,2.972506576,160.0000000836383
1237,0.573608702056817,0.7125879708455645,0.0182782715414002,0.3269787867782942,0.3854135866480576,0.0237243870493498,0.0106822630971462,0.0118802508362567,0.3472976019116009,0.3621246965241638,0.0197823962175663,1.0,0.59696262034516,0.3574515323985489,0.2098454490435748,0.95109313136464,0.0,0.5217333329820334,0.0165837538837305,0.024880933399369,0.8558170175950649,0.0063445084526332,0.018099550688479,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348148519102436,0.4879712938433471,0.0964910485291692,CC(=O)CC(=O)Nc1ccccc1,2,1.784914006,2907.7499980266475
1238,0.9969771571674888,0.9386699926692512,0.0067578534808685,0.2708801217475307,0.3369146361717021,0.0770363085014211,0.0052149066122061,0.0183958267686422,0.3489929063984332,0.5584458197387032,0.0183186704856483,1.0,0.5048191033865701,0.3624932130839254,0.3340730613540757,0.975080593678068,0.0180013754676739,0.5673876198737604,0.0061313553995079,0.0,0.9970756370225846,0.0,0.038877634880278,0.1654646255581174,0.0387253016384153,0.0,0.0609032222995436,0.4130334780153508,0.0,O=C(C(F)(F)F)C(F)(F)F,1,2.939127042,191.00000012176483
1239,0.5771339158139124,0.7623101813820949,0.0613670104317187,0.2608310132967367,0.5620444900491242,0.0739753643126577,0.0124002595058354,0.0850977505711269,0.3526349719685809,0.4140340567222943,0.0453088792504282,1.0,0.6592784110708957,0.355962761715915,0.219171359443378,0.943746856214429,0.0369744572161932,0.3838049866381086,0.0556778793484311,0.052195141998033,0.8537211074229274,0.0986251087041184,0.0719914101957997,0.2937006821978785,0.168424655570394,0.0442300099643017,0.034790686153287,0.4881903585117165,0.1936780767610441,OC[C@H]1O[C@H](n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O,2,2.669764893,1000.0000008930549
1240,0.4428692775009573,0.7640744589420851,0.0979552247669193,0.2581835531642205,0.6148498272802551,0.1823182312710592,0.0118645482754463,0.1306633093298877,0.3489977063684683,0.4511064122574723,0.100926335904124,1.0,0.5892537280286697,0.3565893113043165,0.2023198898867312,0.9465216027202344,0.072902887579015,0.3741230649525117,0.088874122232,0.1039553957653398,0.8561641953530502,0.0771960042136293,0.1000470235778966,0.3780681830958833,0.4398163432741108,0.0243772373758378,0.0349051975603923,0.4879678275499701,0.0,COc1ccc(-c2cc(=O)c3c(OCCO)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,3,1.939587137,7500.000000431096
1241,0.4426121735315313,0.9364833130460936,0.0208238484530572,0.241506621034818,0.4180362186674166,0.0471633897729119,0.0666633204188974,0.0331563702150466,0.348880465683447,0.4655479304426992,0.0112837732283332,1.0,0.7680454012112079,0.3638537322571729,0.3974271966029049,0.98023664935343,0.0193789259193335,0.4168646416656569,0.0188933388408972,0.0,0.8568402427454554,0.0,0.0579125517553955,0.0210798956867775,0.0029014175528941,0.0,0.2040545456963522,0.4878631539309201,0.0,O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3,1.7024453080000002,7000.000001861009
1242,0.5741861170426497,0.9363791772031854,0.0526376214889447,0.1159549531747808,0.5070045177104988,0.0608547613685726,0.1356454558362736,0.0557635604566392,0.3472023044574449,0.4277791587095376,0.0622045333318389,1.0,0.7008961092454754,0.3572313381925829,0.2181543313322123,0.8493477942358513,0.0456887967347872,0.5215819166350718,0.0568452434403117,0.0207670701090875,0.8560065320170387,0.141335638245048,0.0558103990418954,0.1138613122938151,0.1501061030498724,0.1418175868499181,0.1745017014002389,0.48789931144368,0.1509068202143169,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,3,1.56273819,10000.999989454309
1243,0.574728598745778,0.7438529233031513,0.0139591044953383,0.2980376230962961,0.3771258983064253,0.0226480012839626,0.0660272169066997,0.0122879927188453,0.3526837062196393,0.4489674719680461,9.134120781371808e-05,1.0,0.7263009491932053,0.357387863196562,0.2926121341199918,0.9506047874613952,0.0,0.4110909226893268,0.0126650024245254,0.0219728006738215,0.8562840599558733,0.0407948666504339,0.0257714477704816,0.0832281087273516,0.0406773778846502,0.0129995789474219,0.204001783121599,0.4879821023448363,0.106609545363569,COc1nc2cc(Cl)ccc2o1,2,2.263858484,1000.0000000073344
1244,0.9956563797878196,0.7671155989344656,0.0138126249529879,0.2922261343220014,0.485728075261043,0.0108623524961243,0.0118665425229793,0.0097176174564247,0.3490462580817026,0.4486343786746742,0.039656327758634,1.0,0.595366943573847,0.3565280995006164,0.2307289396187321,0.9466621331243475,0.0,0.4793731888123347,0.0125321025125267,0.0743337573449488,0.995192618369904,0.0386763858287578,0.025976281148718,0.2356766940127637,0.1345090440293275,0.0140026465988907,0.0608287794160468,0.4132595903216683,0.1213110816962342,Cc1ccc2c(-c3ccc(F)cc3)nc(=O)n(C(C)C)c2c1,2,1.994676349,3000.000002778768
1245,0.5747180336593372,0.9368509329184724,0.0246719056196678,0.2597635227980822,0.4697528838350114,0.0362157852837298,0.0117223360426297,0.0229759964532162,0.3473348318708388,0.4039116673237099,0.0564706720529779,1.0,0.5661907790497063,0.3566252945985796,0.194906082289803,0.9470278051401698,0.0114845687697843,0.5026309593699725,0.0223846554479984,0.0476976480920531,0.8556690756352815,0.0587628752057599,0.0251410361203841,0.1965411025710806,0.0666130185854964,0.027663943618449,0.0348405454229514,0.4879384831793538,0.0656846098510269,CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21,2,2.284402135,1419.999999235429
1246,0.4429409047903037,0.7091203126603703,0.0312357726795858,0.2831949698638211,0.4079868042856711,0.0707450846593678,0.0050966165144497,0.0376934242552464,0.3468281064868621,0.4066698822352781,0.0397479994135888,1.0,0.5850532509347987,0.3626708888347882,0.1679611134983343,0.9762827994993568,0.0238338483839645,0.4136847593356271,0.0283400082613458,0.0908690051036606,0.8571627295794211,0.0,0.0363967834569857,0.0466574788514509,0.0233258526649072,0.0,0.0348765907193793,0.4878629933268934,0.0,CC(=O)OCC(COC(C)=O)OC(C)=O,2,1.695412021,4400.00000409997
1247,0.5957549804277058,0.760144646848414,0.0403333399315109,0.3205168357971081,0.4045036153271314,0.0,0.0117534488623057,0.0103709377474063,0.3524454334056714,0.3784820253168094,9.134120781371808e-05,1.0,0.6057949871804893,0.3564642172674555,0.2134730434955156,0.9463104896958529,0.0,0.5641627035156063,0.0365941703633195,0.0471268450854866,0.7346223759712348,0.0222733964948232,0.0377743584505922,0.0887033161588275,0.0575264994862477,0.0087666730836434,0.018782664341459,0.5276510224130606,0.5078801116656089,NNc1nnc(NN)c2ccccc12,1,2.7351653010000003,350.0000001771892
1248,0.4539157669460703,0.935338110909235,0.00730814149132,0.2703625924254524,0.3343196884589607,0.0241847378744765,0.0069033352094026,0.0113866123664087,0.3524182482821885,0.2608346689521426,0.0779204664341822,1.0,0.4668856631917988,0.3610822737730772,0.0918327985214246,0.9686757515657352,0.0,0.5561752571695832,0.0066306280418814,0.0,0.8674304274668461,0.0,0.0127118097036196,0.1995263090345629,0.0498418839463487,0.0,0.0356010551882135,0.4829891955914359,0.0,CC(C)(C)OOC(C)(C)C,3,1.164993053,10000.999993499217
1249,0.4423346988974443,0.7284628201621296,0.0171697777073972,0.2918512433887974,0.4110406626172805,0.0354438884111308,0.0109509186019534,0.0119430526340635,0.3472808632553252,0.4094267131736788,0.0390059038209979,1.0,0.5348602682304017,0.3572420771676345,0.1967234947491724,0.950018094005484,0.0059250464290919,0.4174343653452851,0.0155780248199565,0.0,0.8566058252734136,0.0051802694592421,0.017975065612813,0.0994237485677927,0.0349164124699611,0.0069812980203296,0.0348439179931334,0.4879132031273704,0.0,CC(=O)CC(=O)OC(C)c1ccccc1,3,1.5779785030000002,5450.000006273206
1250,0.5736001133776176,0.93497439007647,0.0164255032759951,0.269586257257704,0.4732011492961334,0.0243535917590549,0.0110474076859828,0.0302891070363233,0.3532107827774644,0.3396475252156811,0.0945514674186165,1.0,0.5007634289125196,0.3571982151724751,0.1405289745217875,0.949771311826337,0.0060587090966886,0.3833296588527307,0.0149027495914225,0.0528631719455289,0.8536012285209869,0.0188198835219952,0.0190534359276488,0.1851537555092002,0.0391923478606474,0.0217539019827372,0.0347572498388024,0.4882128368052428,0.0577227037245227,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,2,2.362451182,1264.9999994741895
1251,0.4422701988335149,0.7272538653934896,0.0104119242265286,0.2779323965477322,0.4249119946371023,0.0235816948864559,0.0093417517674161,0.0127756549743119,0.3491776579925782,0.3938255727003913,0.0569382194592989,1.0,0.4803464095786558,0.3588811545110011,0.1582974839272956,0.9580365218451418,0.0,0.411269979029764,0.0094466694204486,0.0258894014028364,0.8565199782229836,0.0115247779118753,0.0125834376320635,0.1387759263444338,0.0190096627068851,0.0296191390299559,0.0348392891743343,0.4879543089424077,0.0,O=C(OCC1C=CCCC1)C1CC=CCC1,2,1.918,2660.9588164004495
1252,0.0963954820278412,0.9347464148574588,0.0,0.0242869545732744,0.2082782778593159,0.0,0.6409958716994784,0.0082243321428746,0.3523515223384208,0.2204815543978672,0.0387340756521528,1.0,0.4233173494837793,0.3674264313685099,0.1176470588235295,0.4897934871417327,0.0080140093253016,0.7173296780771208,0.0,0.0353212300488157,0.1533477228887141,0.0,0.0066452642189165,0.1145674593535375,0.0366313342828796,0.0,0.1399234868139565,0.8021105747658748,0.0,C[Si](C)(C)C,2,1.506105999,2751.00000122162
1253,0.4426619067900748,0.7083768554152199,0.0368415843544013,0.3216371836427062,0.3937831783742761,0.0724315705674597,0.0085818697613355,0.0491705551148871,0.3472569022695899,0.435020237305921,9.134120781371808e-05,1.0,0.5947473808084303,0.3593520825784924,0.1764063081929579,0.9601313354639645,0.0118500928581839,0.4170373703477392,0.0334261238124315,0.053162224019951,0.8566002338974928,0.0,0.0358122541255105,0.047215343115433,0.0048356959214902,0.0,0.0348634034735222,0.4878636053066113,0.0,O=C(O)/C=C/C(=O)OCCOCCO,2,1.858,2831.450316274043
1254,0.5741279682067042,0.7564210799273142,0.0195609572636037,0.2797487753910505,0.440823994491879,0.0237243870493498,0.0111507231694879,0.0362983792954206,0.3489242325067527,0.3962172589832616,0.0279555612722805,1.0,0.605534278473642,0.3570662153158412,0.2144625277479775,0.949119551432923,0.0,0.5334627160535073,0.0177475260860975,0.0286317194552897,0.8558489581554726,0.0594109893309166,0.0260656549413039,0.1717067734122481,0.0823457121221682,0.0372583760433204,0.0348149902095802,0.4879716171930643,0.1563752199819594,O=C1c2ccccc2C(=O)N1C1CCCNC1,2,2.320839018,1099.9999992413193
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1276,0.5766404425790228,0.9412016269870744,0.0537698687622478,0.0315772886526683,0.5092571141314987,0.0208265225705754,0.2091796160577927,0.0384736549164787,0.3468429168922646,0.4263865515619207,0.0158038869754486,1.0,0.7999813431356994,0.3574723993940122,0.2610270425670548,0.8451058619186335,0.0099489743934044,0.541825856192443,0.0710260232395251,0.1220699227158927,0.8550226494453921,0.0255792222092507,0.0760930182672985,0.1127987262485322,0.0218552275992439,0.0259085624238864,0.5908965441746667,0.4879902837260899,0.2741604428982768,NC(N)=Nc1nc(CSCC/N=C/NS(=O)(=O)c2ccc(Br)cc2)cs1,3,1.775824266,8000.0000052149435
1277,0.4422528019879574,0.9349716739275016,0.0147667214315406,0.2631030067405442,0.3500011717746052,0.0244962839219488,0.0079991248207772,0.0112589689847476,0.3472793055782646,0.3932171156535107,0.0686389859456524,1.0,0.4742502448818179,0.3600372901931638,0.1082736177748097,0.9636938909858608,0.0059250464290919,0.5803259728046022,0.013397747885275,0.0280895348853616,0.8556537519126652,0.0,0.0112260674860583,0.0233287394257254,0.1617737406368204,0.0,0.034838545221001,0.4879530292449855,0.0,CC(C)(C)CCCCC(=O)O,2,1.884188702,2065.999998055167
1278,0.3469593942097428,0.9361487750376716,0.0,0.2369056693898977,0.457300285638234,0.0,0.0665651640100032,0.0038963932591804,0.3530993156148643,0.3368901278604875,0.0144199413340634,1.0,0.5728893243586592,0.3569826537603162,0.3559712434660345,0.9486374544169516,0.0037644165305748,0.6031076818129154,0.0,0.0439456013476431,0.57865550670298,0.0231113592555256,0.0286172196126812,0.2016879282172615,0.0484772516451202,0.012091962873991,0.2040426414928363,0.785355581978028,0.0,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1,3.594158003,90.24999999781262
1279,0.4435194527992996,0.7439521940673703,0.0199687246382549,0.1126495539282134,0.3614837019612164,0.0235625903194555,0.1358737372039076,0.0052246875684245,0.3490574484295037,0.4902110702324013,9.134120781371808e-05,1.0,0.680567553893885,0.3574249844728041,0.3356274836627245,0.8449704540865105,0.0,0.4200602549260331,0.0282609866920493,0.0265388823119662,0.8580067925502168,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0264974826291057,0.174512551258955,0.4877738697633991,0.0,O=c1oc2cc(O)ccc2s1,2,2.424352562,632.9999992921648
1280,0.4427792290873666,0.9409821591826678,0.0135157069617371,0.0297596651307179,0.3398833024598953,0.0208265225705754,0.1360859227960495,0.0085720004606992,0.3458203073303485,0.4276181050993885,0.0073150520623366,1.0,0.7659588980118214,0.3574733684471318,0.3126834272561314,0.846050655844553,0.0089837143566139,0.5501923240375687,0.0152727142113108,0.046732858097674,0.8550180504284162,0.0044862449501523,0.023862098277945,0.0392661070671372,0.017271424783737,0.0069812980203296,0.2040283804880723,0.4879911184268639,0.0,O=S(=O)(Cl)c1ccccc1,2,1.966016349,1909.9999989064836
1281,0.581695142347147,0.7295027972351695,0.0284328668421781,0.3567258974302238,0.3000971396437668,0.012180793724421,0.0054839822411335,0.015115935560684,0.3473835282718828,0.50028845328414,9.134120781371808e-05,1.0,0.7718936513178133,0.3620307764313302,0.2598662411879731,0.9742102670064716,0.0048868076169572,0.4245146159877054,0.025796950485803,0.0,0.995200705000004,0.0146520146520146,0.0310540658838653,0.0182557251738753,0.1043335819534004,0.0040557676451471,0.0349585918495876,0.485288330869652,0.4650387950090477,O=[N+]([O-])c1c[nH]cn1,2,2.275219187,599.9999996990272
1282,0.595630223919924,0.9378577106363324,0.0175142025772481,0.0157234339594347,0.4116500202997973,0.0223844605761725,0.1437071195917526,0.031069177177805,0.3513588270346932,0.375823254199194,0.0149837148116692,0.901031934302626,0.849027383038147,0.3639116361163675,0.2634363991037138,0.8234994503202283,0.0056513233957859,0.5260402667568411,0.0592589931933693,0.0622072743309023,0.8535446374345295,0.0176865462444915,0.0584107725004659,0.0149057371868254,0.0072535438822354,0.0257489022073329,0.1749170605247348,0.4882536177045253,0.1680182018542972,COP(=S)(OC)SCc1nnc(SC)s1,2,2.445,1085.4086441212678
1283,0.1420982624028288,0.7518559107995889,0.0,0.3249628994691722,0.3404179848404487,0.0,0.0116418646935064,6.257541731269304e-05,0.354292941139341,0.2844120599846559,0.0409576424125007,1.0,0.3818379285883065,0.3566296448120165,0.1540003174855146,0.9470295379749236,0.0,0.5609149101920778,0.0,0.0,0.6008262170984348,0.0195360195360195,0.0,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0028793478387598,0.7848260654955792,0.0,Cc1cc(C)c(C)c(C)c1,3,1.415426574,5157.000004843329
1284,0.3469149940565117,0.9349707934160894,0.0,0.2401772101125664,0.269394874682415,0.0,0.0665540581498891,0.009840400778366,0.3524437865333858,0.3056017018088991,0.0151620369266543,1.0,0.6128242769194289,0.3627373505887473,0.3423630302549263,0.9758820577184188,0.0037644165305748,0.7313389163404864,0.0,0.0538131216151038,0.5706546569742457,0.0,0.0221887952303669,0.2374395909245432,0.071686106072974,0.0,0.2040351175889192,0.7943001405461851,0.0,ClCCC(Cl)(Cl)Cl,1,2.569581702,490.0000000249244
1285,0.5748642922717024,0.9378810086887616,0.0233140006730141,0.0242832740495462,0.3953910078190358,0.0351207343328839,0.1391548472022695,0.024697681564945,0.3513573182704366,0.4519347384644843,0.0482058353433089,0.8613483854401505,0.6842154338061555,0.3613586012140138,0.1467657341356458,0.8417353219839477,0.0066715834648809,0.5451282093423859,0.0337637614266984,0.0591931720508128,0.8541547457353129,0.0,0.0376789666481847,0.0233287394257254,,0.0,0.1745780052864946,0.4881193706496037,0.0877444733417757,CCCCC/C(O)=N/P(=O)(OC)SC,0,3.980960946,25.00000001732798
1286,0.3455329212422995,0.7534193360977055,0.0,0.2894071081343763,0.4473787151843378,0.0,0.0662540375742002,6.257541731269304e-05,0.3542811690462391,0.3568805844548074,9.134120781371808e-05,1.0,0.5593394369276623,0.3566961614641254,0.4635419297346828,0.947055567893792,0.0,0.6034147186495243,0.0,0.0,0.6017440502342566,0.0349435923730366,0.0350387249123883,0.1750854938566056,0.1438096049337313,0.0090689721554932,0.2040457700716689,0.7848426833322204,0.0,Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl,2,1.928976291,4249.999998985686
1287,0.5765183018296554,0.7676550626510847,0.025127179872919,0.3319194089052189,0.4761449976484698,0.0118621935246749,0.0107292829766918,0.0155208807078354,0.3489020735439905,0.4474465863917147,0.0103079165089854,1.0,0.6202045031983485,0.3574514682558739,0.259676544123483,0.951092999114255,0.0058633814946676,0.4698282520154354,0.0227977227420484,0.0769001705539093,0.8558596378136475,0.0339864345865935,0.0328746400468606,0.1787967463310452,0.0827443628877408,0.0148060792128705,0.0348151418706286,0.4879704980324399,0.1880856994102294,Cc1cccc2ncc(C(=O)Nc3ccccc3)c(=O)n12,1,3.048129372,250.00000005014746
1288,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,1,2.888641353,400.0000002802707
1289,0.3449006429963908,0.9361478431225252,0.0,0.0209567562800225,0.3398833024598953,0.0,0.6409998571831474,0.0061311122012259,0.353415357053571,0.4290005074877851,9.134120781371808e-05,1.0,0.6943900931639144,0.3574727178357161,0.4069254835039818,0.4905688957022093,0.0059586816922515,0.6117047338622698,0.0,0.0,0.5750165210017504,0.0044862449501523,0.023862098277945,0.0392661070671372,0.011514283189158,0.0069812980203296,0.2040575602461791,0.7861763506187995,0.0,Cl[Si](Cl)(Cl)c1ccccc1,2,1.947017182,2389.999997968262
1290,0.4397582333873455,0.7718383904385747,0.024026603852016,0.3086627709903216,0.4406020831242887,0.0379022711918217,0.0130844202259925,0.0155489118706482,0.3545077160605099,0.405554949546248,9.134120781371808e-05,1.0,0.5355225720483052,0.3553982862038706,0.2744752229012882,0.940956551365318,0.0,0.576746469156696,0.0217991774573013,0.0,0.7126478569032981,0.0415617107380424,0.017811049150229,0.2235700455796022,0.1556799309865423,0.0143989271669299,0.0347539570869302,0.4882607461240777,0.0,Oc1cccc2cc3cccc(O)c3c(O)c12,2,1.847236075,3216.000000966699
1291,0.574068288364294,0.9389869185234287,0.0184524634296007,0.0237643483203248,0.3541839424807471,0.0343488374602849,0.1391547771128609,0.0313907465265909,0.3472671455112759,0.4326891340604753,0.0103079165089854,0.866079621655961,0.7566257206473349,0.3635186437752761,0.1671121155233162,0.8417357463373917,0.0066715834648809,0.5263795593054178,0.0293529211041468,0.0922251584711529,0.8556867103602623,0.0,0.037573336358463,,,0.0,0.1745780037128763,0.4879896445869868,0.1159040555670217,COP(=O)(SC)N(C)C(C)=O,2,1.750830057,3499.9999995718445
1292,0.5735987014263542,0.734635028814595,0.004762564579663,0.2556185670863842,0.4679875074821112,0.0,0.0086193918381217,0.0127861782699873,0.6513274503413188,0.2354026625663802,0.141649317775251,1.0,0.409090739210298,0.3597036989744126,0.1120178188745137,0.9620716675336106,0.0,0.65097911828816,0.0043210430847147,0.0264315859727644,0.570480504428807,0.0167050473711174,0.0067409249599701,0.2587635950003997,0.0479013483916122,0.0601366290906757,0.0174592270715667,0.5356919383447555,0.0634426977261291,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,2,2.110818267,2150.000001967012
1293,0.4404132082439682,0.9356416367024694,0.0109622122369801,0.0270381808953058,0.3842461282242707,0.0328512176329117,0.6409655416827784,0.0348147152773604,0.3524258177424201,0.5159781525419241,0.0396596551298228,1.0,0.6054436344827768,0.3637467082533965,0.1442407887109847,0.4909027291413944,0.00873915549145,0.4864996277890178,0.0238824733751189,0.1131519618702685,0.8539495394743092,0.0,0.0328264376777038,0.0213118718430335,,0.0,0.1744982660305966,0.4882797866118572,0.0,CCO[Si](CCS)(OCC)OCC,2,1.836,3273.550023772675
1294,0.5749420075777405,0.7407552353932857,0.0202102179378055,0.1172828015390985,0.4374747807473765,0.0360730931208359,0.1356451394202535,0.0313764797056211,0.3524439428480891,0.3843227217309515,0.0174954367682307,1.0,0.6529889523731668,0.3572503873582802,0.2077018699400746,0.8493898540206516,0.0,0.3761400231183086,0.0274240764354088,0.0532568719594996,0.8538070099677202,0.0234685372041018,0.0319700227688252,0.1294000009984133,0.0562755487149115,0.0224431383440504,0.1745016962728641,0.4881693287305227,0.0745434144795316,COc1ccc(C2N=C(O)CCS2)cc1OC,3,1.500584636,7999.9999919787015
1295,0.5774393544550216,0.7549593324077366,0.1879015815831666,0.2780304691620113,0.743011815728951,0.155752309565972,0.0128479257924027,0.1836606792698013,0.3470118510318312,0.428863869940453,0.2049811144302925,1.0,0.6399333916964965,0.355906273755858,0.1964394830927878,0.943491645586577,0.1256613391780008,0.5092721202944419,0.1704818519782329,0.3245376839025138,0.8574595092469934,0.1140409285941583,0.1876989469746894,0.0,0.0,0.0778680146336566,0.0349169037125883,0.487970734727074,0.218261260644173,CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,0,4.422424363,49.9999999784857
1296,0.4428174312103214,0.9378712043455624,0.0177200657178487,0.0307394713831441,0.5173004502780543,0.0448711045117825,0.1357306004849731,0.0067413735579888,0.3516116908368576,0.6185439128708717,0.0773713700616424,0.8290429259931745,0.5379994421365866,0.357463235754873,0.1726910181705719,0.8698201725746882,0.007764696462892,0.4686175744364401,0.0196009410750525,0.0,0.8551884738624371,0.0126890169052664,0.0339969444235176,0.1290794678509605,0.0055431041576341,0.0139625960406593,0.1650821945334947,0.488106768601375,0.0,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,3,1.591533123,10000.999992341416
1297,0.5818340084203648,0.7619947838051587,0.0501751816148379,0.2976502192732431,0.483033602459995,0.0496297682433899,0.0660677853686633,0.0203406026951092,0.3468506739108021,0.4812958441743644,9.134120781371808e-05,1.0,0.787254270601004,0.3566667171004534,0.3462019944893582,0.9470892411376278,0.0324778158152695,0.5252845570288913,0.0455236076938273,0.1457008636304577,0.9953580138371052,0.0308151456740342,0.0597125936551476,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.2040105803317675,0.485227536836151,0.1145196270253001,O=[N+]([O-])c1cc(Cl)cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c1O,0,4.537937408,10.000000010752164
1298,0.574136436243873,0.7042495521612465,0.0173004216235475,0.3184001284173016,0.2924617834393019,0.0252681807945478,0.0037037735191882,0.0490540203080918,0.3524258177424204,0.2596276731705063,9.134120781371808e-05,1.0,0.5664002998023462,0.3639058474099103,0.0908999863934779,0.9827844542581624,0.0,0.5426490069898078,0.0156965571739013,0.0572634389105794,0.7119020218698806,0.0,0.018084880206358,0.2822803588325909,0.0435212632934126,0.0,0.0347445074134264,0.4882608549198945,0.159904067678778,CN(CCO)CCO,2,1.556054745,3311.9999978489486
1299,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3,1,3.369,116.04227755308504
1300,0.4427990316482932,0.9374244411094622,0.0264296601278726,0.0312699735426519,0.4239246146230538,0.0467002825827683,0.1357456414205232,0.0099559285874069,0.3493645640400902,0.5761666893111763,9.134120781371808e-05,0.7859415186629461,0.8120072813116386,0.3571033297466267,0.3445850410205713,0.8696086373219832,0.007764696462892,0.4723738014746363,0.0275030980047053,0.0705267133576186,0.8543036719144956,0.0154168328399009,0.0477730897764531,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193698893371,0.4881068483550741,0.0,O=P(O)(O)O/C(=C\Cl)c1ccc(Cl)cc1Cl,0,4.368,13.00494767424089
1301,0.5748110591510394,0.9359946026090984,0.0230408361210633,0.2532090835048204,0.5662024731527517,0.0459073747161179,0.0660685632473268,0.0739971630554169,0.3485112120385037,0.4507628547987817,0.0602723548922926,1.0,0.585413882601936,0.3572701986048998,0.1689355331416211,0.9500175429078156,0.0117267629893352,0.5302633735457456,0.0209047969684452,0.0926230990065251,0.8559735692978289,0.0250125535704988,0.0520647533714145,0.2448086610541855,0.0382525574721149,0.012091962873991,0.204010590464083,0.4879641666721778,0.1497001090207767,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0,4.4632681430000005,18.500000002703135
1302,0.4401367722438278,0.705947684682587,0.0099210198143272,0.2815552565197526,0.3429416064550821,0.023439002723562,0.0067961722645761,0.025760988313889,0.6555693775863064,0.298547732373736,0.0560031246466569,1.0,0.499055807033069,0.3612106146623908,0.1308306214778949,0.9694247645936872,0.0,0.507062387200472,0.0090012751207772,0.0,0.8535405606106096,0.0126890169052664,0.0125468298776516,0.0676609755660857,0.0029014175528941,0.025650926838165,0.0347632508622719,0.4881935626226088,0.0,C(CCC1CO1)CC1CO1,2,2.125,1066.3345677865657
1303,0.5749346754137254,0.9361520619393294,0.015305132722342,0.2657562443290692,0.5033289134234854,0.0235816948864559,0.0114687463196228,0.0195662915644066,0.349005169069457,0.4252099485604195,0.0584224106444807,1.0,0.5090860638525141,0.3569690729814024,0.1843312160000488,0.9486901245331312,0.0,0.4099379713726642,0.0138862448591081,0.027187367914746,0.8565225127719563,0.0182532148832433,0.0187380602159451,0.2158113315868457,0.0569221389842623,0.012091962873991,0.03484067643511,0.4879502387618201,0.0509513267231631,COC(=O)c1ccccc1/N=C/C(C)Cc1ccc(C(C)(C)C)cc1,2,2.051,3000.7247683569676
1304,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,0.0129087470659252,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1,3.215668924,176.99999980042327
1305,0.5741561464526439,0.936382098546916,0.0184524634296007,0.2687345354691174,0.3425588293220173,0.0354438884111308,0.0066294564751303,0.0299332703662535,0.3489148899629634,0.468775715016975,0.0287893285198262,1.0,0.6545979702992473,0.3612005023727315,0.1756164754094937,0.9691240642250036,0.0116075846498494,0.4433567585234505,0.0167417970223235,0.0308318529378149,0.8567081279802163,0.0598165993353645,0.024879535896496,0.0755652317859933,0.0072535438822354,0.0189576095139968,0.0348444478284851,0.4879118559879792,0.12919726475843,CN1C(=O)OC(C)(C)C1=O,2,1.825353308,2139.999998000571
1306,0.4423346818224283,0.937938184178681,0.0171697777073972,0.2565385416216902,0.5001025966790474,0.0354438884111308,0.0107540964138974,0.0181134609416756,0.3488891880855583,0.3994831221731069,0.0886045891416749,1.0,0.485779791734247,0.3579783528936401,0.1698533155867069,0.9535678849057762,0.0,0.4178622465223396,0.0155780248199565,0.0502703799302867,0.8566082872450416,0.1742653314975991,0.018534485494478,0.1768339303522716,0.1685005765982811,0.1896779152694886,0.0348439485347229,0.4879130940681356,0.0,CC(C)=CC1C(C(=O)OC2CC(=O)C(C3C=CCC3)=C2C)C1(C)C,2,2.367252798,1410.000000160038
1307,0.5732579786044132,0.7122305815297071,0.032375937765989,0.2835754763923869,0.4219227996156925,0.0479352866455109,0.0660272744537832,0.0309122573918007,0.3473195496666413,0.4632548078262143,0.0090982735100735,1.0,0.7009711257574566,0.3574603552787374,0.2190173965053912,0.9509041649657948,0.0121067714058457,0.3832913604714211,0.0293744724412276,0.0219728006738215,0.8565393452437092,0.0125062767852494,0.0360534616333886,0.1114880957810687,0.0191754998287492,0.0060459814369954,0.2040017847840908,0.4879305936427217,0.0660598639835241,NC(=O)OCC(O)COc1ccc(Cl)cc1,2,2.518765048,743.9999994651914
1308,0.5759164512145822,0.7407767499738884,0.0181119974662998,0.2975496027011772,0.3732114798258257,0.0118621935246749,0.0660258553593442,0.0164936197063892,0.3418350319880629,0.3935166266085495,0.038731355634728,1.0,0.6775087786183766,0.3611079807744378,0.1999272975425931,0.9689493975844292,0.0,0.543681868393439,0.0164328945241644,0.0280895348853616,0.8546122428322832,0.0264043244041203,0.0250006991590059,0.0580784370537536,0.0274166778706938,0.0147124013826518,0.2040017831385461,0.4880211527889088,0.2101314222740247,CCCCc1nc(C=O)c(Cl)[nH]1,2,1.831518789,2751.0000012103337
1309,0.4394237488025687,0.727838879307296,0.008008867950672,0.2649941502612651,0.357201045589362,0.0126340903972739,0.0095491051863743,0.0113950958760366,0.3473409002049538,0.259000638203794,0.0579548632381597,1.0,0.4381044047802315,0.35855314763065,0.1178610781917557,0.9564343984593529,0.0,0.6191303388312588,0.0072663924857671,0.0,0.7113028247834446,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0148095695149779,0.0347353353050008,0.4883122729164508,0.0,C=C(C)C1CCC(C)C(O)C1,3,1.313172356,7499.999996573622
1310,0.4425990630333851,0.7087146322623002,0.0208238484530572,0.3109096524825884,0.4183754427323555,0.0471633897729119,0.0085914737215877,0.0254887345313112,0.3488618910084916,0.4333781860936118,0.0584224106444807,1.0,0.5267123638910837,0.3593532969464281,0.1428510199222158,0.9601410786506408,0.0118500928581839,0.4131499775298723,0.0188933388408972,0.053162224019951,0.8568338532646369,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577324731827,0.4878635227125464,0.0,CCCCOC(=O)/C=C\C(=O)OCCCC,2,1.790281359,3700.000002174586
1311,0.4422944917759406,0.7069593008705728,0.0140659949721886,0.3427031393472083,0.3491861812274848,0.0353011962482369,0.0082436094798724,0.019454453114988,0.3417626981881816,0.3925997711271211,0.0103079165089854,1.0,0.5466992388745544,0.3596983653139364,0.1615140608122797,0.9620086871721426,0.0,0.3786645440752276,0.0127619834413893,0.0302896683678868,0.8565328716023262,0.0,0.0185657730762693,0.016186836843405,0.0375972399947286,0.0,0.0348412703117005,0.487939606089379,0.0,C=CCO/C=C/COC(C)=O,2,1.655,3456.433448409181
1312,0.5769673832093567,0.7425250769606083,0.0234842336546645,0.2692280438628329,0.5374726219745798,0.0353011962482369,0.0660276622563525,0.0060968568336358,0.3253582422693152,0.4111767052021466,0.038263808228407,1.0,0.5805079406098537,0.3572003033859651,0.2490310357354371,0.9496953161356776,0.0178577838079798,0.4115107455835564,0.0213070885939548,0.0463115495032625,0.8565734267008579,0.0273101298413936,0.0311389401586324,0.3411868912066544,0.1374446654481673,0.0190732608943206,0.2040017900422683,0.4879393640750818,0.0363280660882116,CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,1,3.678671477,87.99999993006419
1313,0.5746917371217724,0.9377413686874616,0.0260020982204715,0.2625219693326518,0.4519011770567516,0.0471633897729119,0.0069281730102219,0.0665669316225527,0.3489267518958744,0.4030441933785159,0.056186001177972,1.0,0.6282454092083,0.3609436900963094,0.1692296015556788,0.968144381501559,0.005497857406268,0.5095811988831707,0.0235915303245272,0.0,0.8559028598577997,0.106622206736971,0.0389720848675558,0.0910500438401493,0.0263611279188432,0.0443700576633679,0.0348214999732344,0.4879712919600059,0.1522369711167493,CCC1(C)C(=O)N(CC2CO2)C(=O)N1CC1CO1,1,3.007382442,249.99999976608808
1314,0.5747610786403532,0.7434745115893898,0.036742611690651,0.2834526100772845,0.5244537898321212,0.047792594482617,0.0116675951931707,0.0441024956348548,0.3490158937890653,0.4103538278230677,0.0187556297499695,1.0,0.6035245619829357,0.3566471132192469,0.2047590391789336,0.947221396793426,0.0060587090966886,0.3761284537458649,0.0333363265745945,0.1314999693145988,0.8557123448267323,0.0398190383475804,0.044591701852563,0.2606240303248064,0.0747426876379465,0.0150064331082411,0.0348161673380939,0.4879948534877486,0.0904347778790304,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,2,2.408728272,1499.9999999411484
1315,0.5740527838665643,0.7272629901463074,0.0080405392030721,0.1184837231072549,0.4530889886521875,0.0118621935246749,0.1356452104673298,0.0235440542921725,0.3491350347173453,0.3620383950353315,0.0669112455575927,1.0,0.5324357882742929,0.3572763827100585,0.1572323696325104,0.8493839181497188,0.0,0.5090082699060541,0.0163826080709757,0.0824307759847173,0.8556498935867979,0.0063445084526332,0.0198466430424045,0.0964291898790621,0.0048356959214902,0.0069812980203296,0.1745016981227578,0.488020814696553,0.0720033190420608,CCCCN(CCCC)C(=O)SCc1ccccc1,3,1.698114533,5599.999997917755
1316,0.5958729422317652,0.7485319561784483,0.0267899206239236,0.3545125814326244,0.4348089080341231,0.0354438884111308,0.0081500004562105,0.0606098853967463,0.3488762103626078,0.4655943855470864,0.0103079165089854,1.0,0.6670758656921831,0.3597018008512757,0.1701236750391445,0.9622866434734544,0.006048062309157,0.48141778915975,0.0243063163377094,0.149866294063226,0.856689488886217,0.025476477181706,0.045432185949752,0.0298114743736508,0.0311069871115477,0.0119898450112615,0.0348441138176325,0.4879120691303227,0.3012214334411851,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,1,3.421645503,91.00000003964277
1317,0.4395888481497421,0.9354816730155114,0.016017735901344,0.2721449362068335,0.3343196884589607,0.0252681807945478,0.011956460997178,0.0217108366686324,0.3524140055363588,0.3121703263896377,0.0574873158318387,1.0,0.499055807033069,0.3561977406645178,0.1308306214778949,0.944884076997749,0.0111190446813847,0.5215720048694312,0.0145327849715342,0.0,0.7123605931701705,0.0,0.011108522847921,0.0338304877830428,0.0145070877644708,0.0,0.0347446080599044,0.4882607786375946,0.0,CC(C)(O)C#CC(C)(C)O,3,1.198650979,8999.999993594562
1318,0.4394216709650334,0.9351982275924192,0.008008867950672,0.2588608333214148,0.3161888168243362,0.0126340903972739,0.0080383185606471,0.0119034857091006,0.352422085941028,0.2481143794708668,0.0504321221210816,1.0,0.4232143842294713,0.3600116028033116,0.0844717834748789,0.9635483529030224,0.0,0.6852221718272609,0.0072663924857671,0.0289035036829259,0.7110160047435657,0.0,0.0056040280475583,0.0149057371868254,0.0456588129002588,0.0,0.0347353017987892,0.488312287738941,0.0,CC(C)CC(C)(C)CO,2,1.835,1904.2079560667287
1319,0.5747238423561847,0.9379892590002242,0.0187335457946515,0.2565813314624766,0.5141981337895255,0.0126340903972739,0.0126047933589352,0.0359878645824257,0.3473260860947463,0.3494441527645044,0.0664126991678798,1.0,0.5007647990724393,0.3558356895030066,0.1744545981540485,0.9431476265827476,0.0053748415262029,0.5409190858314505,0.0169968211777805,0.0,0.7123190251801128,0.02720462478391,0.0186825590301081,0.2623972067505952,0.0531290427330158,0.0284891197810459,0.0347355475537924,0.4883115882685427,0.0938828665670436,CC(C)=CCC(CCN1CCCC1)(C(=N)O)c1cccc2ccccc12,1,3.693437108,70.99999999143682
1320,0.4422537277603255,0.7432785672732394,0.0147667214315406,0.2842553585537896,0.4267766396360848,0.0244962839219488,0.0114404995268014,0.0112589689847476,0.3473819341279486,0.4113401216314049,0.0088237253238037,1.0,0.5049650571239144,0.3569821216405199,0.2441408048257795,0.9487446977589676,0.0117990747112911,0.5817728568531539,0.013397747885275,0.0,0.8556559091677757,0.0103605389184842,0.0114112463458498,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.0348385714894913,0.4879529600170659,0.0,O=C(O)C(c1ccccc1)c1ccccc1,3,1.5833338419999998,5539.999998422582
1321,0.4405181501956403,0.9378582823323328,0.00730814149132,0.0157209276547275,0.4330520723632821,0.0223844605761725,0.1437071809647424,0.0195771861397209,0.3513604455447751,0.3755511104656613,0.0073150520623366,0.8997384443295211,0.8248466806554736,0.3574677875600957,0.3019029713242546,0.8234934084744793,0.0056513233957859,0.5261206878139417,0.0398556060415581,0.0836238253491196,0.85354434889054,0.0161929921688284,0.050406568703057,0.0716843065406138,0.0345428495674741,0.0052359735152472,0.204010621235804,0.4882537393580656,0.0,COP(=S)(OC)SCSc1cccc(Cl)c1Cl,1,3.668,75.0164158377675
1322,0.4405181496367047,0.9378582369215646,0.00730814149132,0.0157209276001334,0.4330930531633226,0.0223844605761725,0.1437071809601172,0.0195771861397209,0.3513601447672889,0.3754780626664252,0.0073150520623366,0.8997384443295211,0.8248466806554736,0.3574677937981664,0.3019029713242546,0.823493408462063,0.0056513233957859,0.526120438400649,0.0398556060415581,0.1055966260229412,0.8535443451658796,0.0161929921688284,0.0504336928697576,0.086088332830788,0.0239506741958061,0.0052359735152472,0.2040105931969629,0.4882537393578993,0.0,COP(=S)(OC)SCSc1cc(Cl)ccc1Cl,1,3.20073363,219.99999979980657
1323,0.574943614477119,0.7466106165682759,0.0165561471921455,0.2902118861767814,0.390760311722752,0.0243535917590549,0.0109197077086259,0.0174823222339873,0.3526836489177671,0.3843984354140023,0.0289722050511413,1.0,0.59696262034516,0.3572478181030963,0.2098454490435748,0.9500313319600698,0.0,0.4063387350227718,0.0150212819453673,0.0280895348853616,0.8537214483287946,0.0246544855634867,0.0194308181977471,0.1033483745360405,0.0512502846513989,0.008913842241796,0.0347569306869636,0.4882142398975516,0.0970395974424313,CCC1N=C(O)c2ccccc2O1,2,2.131199774,1310.000001352579
1324,0.5815811535008713,0.9412276935368568,0.0433658623488192,0.0315735943725295,0.4351800733531767,0.0456414066922704,0.1359126900851383,0.032005808583143,0.3465344115312542,0.4323920868453659,0.0175316273635084,1.0,0.7487677446464925,0.3572063481496667,0.2165825284436912,0.8463983054941459,0.0148357820103616,0.5243209074131632,0.0423555611429392,0.0817094840792222,0.9952012957031316,0.0124260028731327,0.0490608074302735,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.174549956890077,0.4852851489623093,0.1458205064128305,Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO,2,1.7651182580000002,4469.999995594539
1325,0.4422697422699748,0.7079756406391494,0.0104119242265286,0.2753903393194644,0.3815680310576047,0.0235816948864559,0.0082562655221462,0.0127756549743119,0.3417120059383512,0.4122052210827251,0.0584224106444807,1.0,0.4720202803063509,0.3596653434315071,0.1209957500234507,0.961740262992364,0.0,0.4143084275299075,0.0094466694204486,0.0265811120099755,0.8565195817930584,0.0,0.0122740977924806,0.0670695096408717,0.0048356959214902,0.0,0.0348392741996347,0.4879543510653564,0.0,C=CC(=O)OCC(CC)CCCC,3,1.512659416,5659.999995779725
1326,0.4423405375656968,0.7403183294424392,0.0177200657178487,0.3381493776399872,0.425868486508018,0.047020697610018,0.0111739900940593,0.0196425387308835,0.3491435283890157,0.4553623732671704,0.0103079165089854,1.0,0.564578426954179,0.3570596411246671,0.224281065390677,0.9490719804992792,0.0,0.4134698181286256,0.01607729746233,0.0265811120099755,0.8565632580392998,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.0348451065984149,0.4879225587531743,0.0,CCOC(=O)C=Cc1ccc2c(c1)OCO2,2,2.366056309,948.000000582277
1327,0.5740453599517161,0.7500441079817947,0.0160494071537441,0.1140045267847251,0.4681699134372156,0.0244962839219488,0.1358736081114614,0.0228282107731481,0.3473583558644606,0.4226470896504045,0.0281384378035956,1.0,0.6769867319337877,0.3572424500418267,0.2606198087616663,0.8450319473461144,0.0119220905913562,0.5606579063250023,0.0247050160737055,0.1005725738238321,0.8556563347698275,0.0380587484243416,0.0315866675104485,0.2192673158214458,0.0835286088292904,0.0460654049428806,0.2040017884375696,0.4879528291411412,0.0705615038856637,O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1,2,1.944203393,3500.000000503484
1328,0.442779806232324,0.94101110477766,0.0135157069617371,0.0297550158639641,0.3576103798846617,0.0208265225705754,0.1360859511355857,0.0085720004606992,0.3457919850288349,0.4321388940139056,0.0073150520623366,1.0,0.8077755039167056,0.3574705771297972,0.3659730401883747,0.8460502320205571,0.0089837143566139,0.5510755611787435,0.0152727142113108,0.046732858097674,0.8550182209096322,0.0109890109890109,0.0297044609818635,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040311593100939,0.4879911057251413,0.0,O=S(=O)(Cl)c1ccccc1Cl,3,1.449363189,7500.000002764531
1329,0.5765580215371793,0.941236432114254,0.0604564619252162,0.0315792283659248,0.5237975086643513,0.0679899123434873,0.1359126602544841,0.0693313252440763,0.3467425058902403,0.4592586248134662,0.0075075814696544,1.0,0.7573593153374283,0.3583394569040612,0.2274106381803937,0.8464321291209588,0.0267874487286705,0.3930145140972564,0.0578617481726261,0.0887733911941625,0.856036111485178,0.0205816928700256,0.0835352722109425,0.0832301884087508,0.079828248546726,0.0078247811925409,0.1745499625434738,0.4879193941703538,0.2706072632263708,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,3,1.738158787,7500.000003375682
1330,0.5747824640692889,0.7158229517686779,0.0354520081553474,0.332130208379127,0.4437918455714824,0.0471633897729119,0.0095637631003817,0.0316687075657957,0.3488289836594166,0.4618631043626796,0.0195893969975152,1.0,0.6737143377755582,0.3584372721271073,0.1903870256658176,0.956118508145661,0.0120961246183141,0.4355485845809126,0.0321653705932005,0.0616637058756298,0.8568400504379067,0.0103605389184842,0.043774961170911,0.0934438206656697,0.0222338363809502,0.0046831970833925,0.0348579255774359,0.4878627647325484,0.1997399121633367,CNC(=O)OCc1cccc(COC(=O)NC)n1,2,2.313658061,1230.0000012792295
1331,0.5740453039591771,0.940199163091048,0.0356222411369979,0.0318500258734914,0.4942526547650092,0.0623518392175369,0.1359690871058823,0.0612719868825444,0.3449387317237721,0.4286471331752073,0.0286976568648714,1.0,0.6593689690710448,0.3572735307006156,0.1745608373518469,0.8459384873293906,0.0200862138970232,0.5378015801522726,0.0383398286668701,0.0858951583658691,0.8558928219609999,0.0063445084526332,0.056635423570069,0.0636465731110259,,0.0069812980203296,0.174560844893407,0.4878245510881267,0.058108612137376,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)Cc1ccccc1,1,3.005180513,374.99999957152954
1332,0.5736089900579022,0.7659828335987107,0.0447079316692729,0.2848559089008245,0.5258764172693198,0.0725742627303536,0.066027576374929,0.0407048569881164,0.3472088568761736,0.4403563024669014,0.0471790688757121,1.0,0.6529461333591381,0.3568733506411942,0.251019309676061,0.9480166500060928,0.0354761102243554,0.4164908731045534,0.0405632082757134,0.0781518704445448,0.8566877743937107,0.0371520933659733,0.0484343698478735,0.2308234162712691,0.2431916389678211,0.0154427642345117,0.204001789511203,0.48786360717474,0.0451807848905784,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,0,5.015121066,3.900000004378897
1333,0.4395908242298372,0.7143202839410485,0.016017735901344,0.1188753622998878,0.4144234112673308,0.0252681807945478,0.1356457157139974,0.0103867997195363,0.3544952102289387,0.3439794986284355,0.0145387629168595,1.0,0.5900977026984663,0.3574551695388986,0.2693595999682514,0.8492519237908401,0.0,0.6148666689423976,0.023620265440635,0.0428331020364347,0.7123641798537426,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745016971055377,0.4882607461240764,0.0,Oc1ccc(Sc2ccc(O)cc2)cc1,2,1.812410267,3362.0000008012294
1334,0.5737015740719442,0.7399293122625873,0.0188285595518517,0.340403218155057,0.4124548969960433,0.0353011962482369,0.0106953146777872,0.0200253249683341,0.3417709391049867,0.4641486781456145,9.134120781371808e-05,1.0,0.6080663007311323,0.3574501586137988,0.2003992592949551,0.9509627349266756,0.006048062309157,0.3894526723420837,0.017083026526104,0.0308318529378149,0.8566382705600332,0.0103605389184842,0.0252367588593617,0.0848723408583708,0.0239506741958061,0.0060459814369954,0.034841550180484,0.4879387545891991,0.0770993974899253,C=CCOc1ccccc1OC(=O)NC,1,3.015420536,199.99999982279851
1335,0.4403894902799019,0.9378647079764436,0.00730814149132,0.0157041623062396,0.4473224207915267,0.0223844605761725,0.1437067369021694,0.0293414231490356,0.3516403978214376,0.3745183685030819,0.0721881488974632,0.90296563010042,0.640654220757233,0.3591059895735803,0.1903387529738825,0.8234987866010964,0.0056513233957859,0.5301825062386016,0.0398556060415581,0.0689016107748382,0.8535568484317103,0.0220989586662641,0.0399754315308022,0.1054755763597277,0.0239506741958061,0.046594820899154,0.1749165839398744,0.4882730275568522,0.0,CCOP(=S)(OCC)SC1CCC2C=CCC1S2,1,3.365050529,139.99999984284514
1336,0.442271454592668,0.7343238417869574,0.0104119242265286,0.2589779363191507,0.4648232671095151,0.0235816948864559,0.0109648558829794,0.0122672651412479,0.3491050386676474,0.3980967299987929,0.0776459182479123,1.0,0.4643473538548384,0.3572493958216969,0.1547880611642745,0.950056741232864,0.0,0.4126586983061502,0.0094466694204486,0.0,0.85654757111426,0.0200093536607532,0.0126422958721173,0.1914935035537421,0.0763624464039755,0.0217908675353076,0.0348393203437066,0.4879542645836516,0.0,CC1CCC(C(C)C)C(OC(=O)Cc2ccccc2)C1,3,1.5633291740000002,7500.000007256988
1337,0.5747140523831586,0.7107266751989473,0.0118608840238326,0.3674857328269604,0.2985561108916494,0.0118621935246749,0.0094265359109618,0.0114553903785968,0.3418446365071382,0.3722321207828923,9.134120781371808e-05,1.0,0.6290768411273027,0.3585507001982529,0.255705321545666,0.9566404267456028,0.0,0.5344723759253862,0.0107613009823817,0.0271096853185327,0.8546119405090467,0.0063445084526332,0.0123577310598443,0.0392661070671372,0.0072535438822354,0.0054076901935295,0.034804950204278,0.4880212264168264,0.1558112041501554,O=Cc1ccccn1,2,2.262682262,585.0000006330348
1338,0.6024076567323917,0.7464790586638452,0.0487974821354341,0.2900061162978219,0.5171247005012578,0.0476246821355519,0.0660274813462539,0.0301519468075886,0.3468507110394503,0.4576271732325108,0.0192231771562905,1.0,0.7309099277915881,0.3574247264650302,0.2613071851885448,0.9508562955134944,0.0281328165666183,0.3779902198565829,0.0442736301431367,0.0485116829857878,0.995202011337831,0.0240253841266042,0.0621513393875751,0.1668978508739218,0.111574874725473,0.0112819549522427,0.2040017891606584,0.4852851146308109,0.1883564509024173,COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O,3,1.795986164,6250.999995693359
1339,0.4401434745402848,0.7521967213034063,0.019671806647004,0.2690970572594139,0.424241913379096,0.0369876821563288,0.0114324553340774,0.0242527858339526,0.3524321238757605,0.3359451959687508,0.0397479994135888,1.0,0.5067838395679002,0.3568313534131913,0.1505742519247557,0.9479691797844576,0.0,0.4947687993492231,0.0178480989924749,0.0858965422512135,0.853347798111964,0.0174717961865183,0.0177554778352364,0.1069324488013141,0.0988467927540311,0.0045344860777466,0.0347656333550306,0.4881916400909689,0.0,CO[C@@H](c1cc(C)c(O)c(C)c1)[C@@H](C)CO,3,1.4214103480000002,8499.999997429706
1340,0.1825354594644133,0.7718051207740864,0.0,0.2255744766266282,0.4970168068593945,0.0,0.2095121550614792,6.257541731269304e-05,0.3542272481695472,0.3532547616384037,0.0190403006249754,1.0,0.5578543145596327,0.357164804406757,0.5676120128581632,0.9479980696841322,0.0,0.6040003868436024,0.0,0.1956706139037065,0.6128187087866837,0.0371647165238033,0.0583612002260558,0.1116953048231285,0.2917741280377345,0.0068017291166199,0.5909751467098717,0.7856147415245065,0.0,Brc1c(Br)c(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,3,2.191370801,6251.000002482536
1341,0.44230222357864,0.7400181159220549,0.0184207921772006,0.2962876747632237,0.3866996176801204,0.0362157852837298,0.0660689450197579,0.0179377671254238,0.3490199963397737,0.4348916821244135,9.134120781371808e-05,1.0,0.7064734580342162,0.3574575600958419,0.3095857022904908,0.9507419279484456,0.0124829422817768,0.4483904370461133,0.0167130619062157,0.0219728006738215,0.8566107573864726,0.0161929921688284,0.0297319196275704,0.0974463638374634,0.0366313342828796,0.0052359735152472,0.204010573052182,0.4879406252790353,0.0,O=C(CO)Oc1ccc(Cl)cc1Cl,2,2.602529829,552.00000050463
1342,0.9965965591389792,0.9361512470695604,0.0113541439854312,0.2758487611954029,0.4162647643527839,0.0434494099844974,0.066027239481526,0.0101390340728975,0.3531227048010586,0.5009531037850515,0.009205005846731,1.0,0.7859416198997943,0.3573533567920576,0.3522878469190676,0.950616602307491,0.0176858145172782,0.5717012879693999,0.0103015391246565,0.0265388823119662,0.9966643135004668,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040017847834785,0.4131277195888355,0.1710534352380516,Fc1cc2[nH]c(C(F)(F)F)nc2cc1Cl,0,4.440049612,8.661000007229516
1343,0.4422539175141928,0.7431759206070616,0.0147667214315406,0.284967411888296,0.4479074003204845,0.0244962839219488,0.0125570107694152,0.0112589689847476,0.3473051107306847,0.4016186692368472,0.0394734512273189,1.0,0.4877382663668489,0.3558476744027635,0.1977847448210174,0.9432042121706348,0.0059250464290919,0.5577398710514875,0.013397747885275,0.0,0.855654433100642,0.025378033810533,0.011308188910022,0.2388848806468466,0.0627214503600532,0.0104719470304945,0.0348385797408896,0.4879529328090582,0.0,CC(C)Cc1ccc2cc(CC(=O)O)ccc2c1,2,2.384385676,999.9999996297645
1344,0.4403888331902792,0.9378591748724328,0.00730814149132,0.0157537157868079,0.3961746644411679,0.0223844605761725,0.143706655377123,0.0197440351815832,0.3516030607610814,0.3783210948473953,0.0307410671113289,0.9027511117385472,0.6704847027213289,0.3598379952838199,0.1844310224313755,0.8234948954486446,0.0056513233957859,0.5308259114775014,0.0398556060415581,0.0,0.8535564555537868,0.0,0.0388278076632723,0.0132441881906793,0.0020724411092101,0.0,0.1749165816997059,0.4882730930268131,0.0,CCOP(=S)(OCC)SC=C(C)SC,0,5.037262312,2.4999999974872806
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1346,0.5740549256896383,0.94234649928556,0.0332191848611413,0.0308251524675218,0.5286128955458398,0.0570423078543052,0.1359644942918156,0.043107260800888,0.3468078828617565,0.4081468263294267,0.0801079025955987,1.0,0.6219906403483967,0.3572240365151428,0.2197634538377619,0.8450160476983605,0.0273795913376335,0.3856804790071974,0.0331495483198936,0.0810600031700924,0.85576283135876,0.0452873765176979,0.0450824917578369,0.2526659163824423,0.1084841805237515,0.03287902078531,0.174549483544098,0.4879290399252781,0.0495628644682,CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2C(N2CCCC2=O)C1O,2,2.059600198,3500.0000003311375
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1373,0.5747250744406058,0.7438235970408733,0.0103050337496783,0.2980377586123967,0.3614837019612164,0.0109284999221816,0.0660272132074165,0.0051008047451051,0.3544958691563604,0.3895930533037068,0.0103079165089854,1.0,0.6871503202913599,0.357387797975693,0.2927316593753938,0.9506047162666376,0.0,0.3912677620349274,0.0093496884035846,0.0522624690417084,0.8557361876197207,0.0383171819804594,0.0192937407593704,0.0832281087273516,0.0406773778846502,0.0159389757477982,0.2040017826649641,0.4880125995286056,0.1148332675020716,Cc1nc2cc(Cl)ccc2o1,2,2.224261058,999.9999995894458
1374,0.5732473753941731,0.7457162192513708,0.0207129990696569,0.3352788290037765,0.3572963385119124,0.0235816948864559,0.0109182250747856,0.013284044807376,0.349046478289825,0.4234896358855726,9.134120781371808e-05,1.0,0.6217239213011533,0.3572379424187475,0.2091682970870703,0.9500265772513052,0.0059250464290919,0.4099426399902588,0.0187927659345198,0.024880933399369,0.8565206459595474,0.0115556796277628,0.0177831379028626,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348406060712134,0.4879504376876945,0.1002411435222135,COC(=O)c1ccccc1N,2,1.715558259,2910.0000027597225
1375,0.5746048604823366,0.9391443331165588,0.0170589283239969,0.2549205495456834,0.5135708325650498,0.0229536873580589,0.0115802432445635,0.0375382590694288,0.3473632040485453,0.3707647107331198,0.0554540282741172,1.0,0.4980604671991513,0.3568999464992144,0.168900058901918,0.948345535830501,0.0053748415262029,0.5219907219019846,0.0154774519135791,0.0280895348853616,0.8556453432875893,0.0144669953948101,0.0191144697746177,0.1951636470613911,0.0217606316467063,0.0139625960406593,0.0348051934620992,0.4880205854609223,0.0969563829429719,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1,2,2.098784595,2800.0000020351463
1376,0.5740472924885214,0.9401988330791784,0.0356222411369979,0.0318500258734913,0.486903598960714,0.0623518392175369,0.1359690644478546,0.0563187414370134,0.3449387317237714,0.428656337394534,0.0190403006249754,1.0,0.6711792019733414,0.3574511287991462,0.1797646250392542,0.8459384873293877,0.0200862138970232,0.4732940636663267,0.0383398286668701,0.0821443723099485,0.855892629859435,0.0051802694592421,0.0566784940635939,0.0635655621348526,0.0616756505584493,0.0069812980203296,0.1745608439479199,0.4878245510881267,0.060935259696894,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)c1ccccc1,0,3.983071702,37.999999960339665
1377,0.4413980380905888,0.7272486543877696,0.0067578534808685,0.27718999094743,0.3850618284226775,0.0118621935246749,0.0078967828882841,0.0059087712177403,0.3491552932626652,0.2954687431928576,0.0955782338862133,1.0,0.4275137932016021,0.3607088384026047,0.1139025092694431,0.966847495468852,0.0,0.5207186643618362,0.0061313553995079,0.0539789362881981,0.855638510270758,0.0125062767852494,0.0058474940120099,0.0860656319994788,0.0145070877644708,0.024776892701235,0.0348050411014819,0.4880211844072653,0.0,CCCCCCCC1CCCC1=O,3,1.464853846,6250.9999939228055
1378,0.6024139340200374,0.9418350376961532,0.098960787030622,0.0320137078352405,0.6109895748051714,0.108905616330058,0.1359999105410401,0.0667989570759444,0.3449566414924438,0.4732658248801388,0.0217624737713825,1.0,0.8448572828958408,0.355945083166532,0.3252687241636404,0.8460922778896952,0.061704197920173,0.515565294303942,0.0988164724053087,0.126403053965414,0.8556663180892277,0.0638373607878741,0.1307975577582127,0.3315685950202669,0.2634651292011617,0.0213668738317648,0.2040106134435522,0.4878236837945994,0.1712426541459492,CN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1,3,1.925,8504.10187300237
1379,0.5771402464922859,0.7727022314811041,0.0287733328054791,0.285489263407251,0.4586529998802238,0.0,0.0077948872422842,0.0193726594955367,0.3489022687442392,0.4714720192201954,0.0697468346008735,1.0,0.6153630639798192,0.3598638586930531,0.1656598509039176,0.9633773283351628,0.0,0.4797234471414894,0.0261058529839621,0.0572634389105794,0.8559153066894897,0.0422862466679017,0.0400858910690237,0.071859921159337,0.0864221695984312,0.014566860494877,0.0348155747255975,0.48797075854322,0.2792991731304035,CCCn1c(=O)c2[nH]c(C)nc2n(CC(C)C)c1=O,0,4.143391212,19.000000000222414
1380,0.5815811283122223,0.729814206360581,0.0446168768186226,0.2858750973488032,0.4232374629624205,0.0493111680436438,0.0106925282954558,0.0341843872741274,0.3468506824553796,0.4313004032624027,0.0090066018551187,1.0,0.7022260519954895,0.3574276418628246,0.223624203996654,0.9510180393526962,0.0233667940609984,0.5244067684041067,0.0404805948169034,0.0779586980233016,0.9952012189328624,0.0094099417609976,0.0418033760131529,0.1086105064064943,0.0305022958324329,0.0060459814369954,0.0349623918520485,0.485285201641435,0.1579920398999454,O=C(O)C(CO)Nc1ccc([N+](=O)[O-])cc1,3,1.354426133,10001.000004752179
1381,0.602728752504446,0.7465639521590477,0.0634375185573744,0.2899523123574266,0.6304000647913729,0.0708877768222617,0.0661101266191473,0.0502875152222918,0.3468507106498305,0.4283968196593964,0.0587881637071108,1.0,0.6893576500583604,0.3566852840599891,0.2558347955620062,0.9472227787842604,0.0352015825430689,0.3766635948826758,0.0575564375639804,0.0779586980233016,0.8562770404305643,0.0587672263875575,0.0941008821194214,0.397388009823142,0.3367322016213446,0.0202424066234883,0.2040194061777593,0.4879708574879814,0.1497568934015924,COc1cc(NC(=O)C(N=Nc2ccc(-c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl,2,2.321457693,3587.500002042542
1382,0.5734035497334815,0.7075249785968949,0.0206021496862566,0.0951854857156951,0.2919750110318114,0.0,0.1390931788149262,0.0087977019633448,0.3468236471778697,0.3072903751195943,9.134120781371808e-05,1.0,0.7475267506214781,0.3671394155988348,0.3531522012329022,0.8341015243457569,0.0,0.6782249201627009,0.0599199008638493,0.0,0.5725293787702864,0.0,0.0350713433491386,0.0922008926626618,0.0048356959214902,0.0,0.1753685838432777,0.5357254724425713,0.2632959976724094,NC(=S)SSC(N)=S,2,1.975575548,1949.9999996328147
1383,0.4406461189498145,0.5148651006734432,0.0182703537283002,0.3108964583338306,0.4660284542445497,0.0585975068089051,0.0060830655378424,0.0668505568240739,0.3524254231372972,0.2998627806531771,0.0584224106444807,1.0,0.4916478678596406,0.361909451503263,0.1039550036438677,0.9728200209161564,0.0,0.4937487480667131,0.0165765701047035,0.0578070073658518,0.853882092879525,0.0,0.0330873001353707,0.1207579632439092,0.0103200326674192,0.0,0.0347919525424536,0.4881879989265446,0.0,CCCCOCCOCCOCCOCCOCCCC,3,1.6734363490000002,6499.999995202966
1384,0.5761083417315935,0.9363820555875138,0.0249609057978186,0.1159663822658243,0.4350492852755503,0.0238309007783555,0.1357760998212703,0.0337748245443435,0.3489922693675527,0.481881664323629,0.056877546787736,1.0,0.7050128407278646,0.3612105267934696,0.1867832706143811,0.8479607554294045,0.006048062309157,0.5308912371524732,0.0408218243206838,0.0572634389105794,0.8568400695328268,0.0383639224557513,0.0451266655881623,,0.0252452654658065,0.1181226582057636,0.1745148576468179,0.4876758123238929,0.2144072316012779,CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C,0,4.490572352,8.900000006439438
1385,0.5732460350420914,0.7403648935898428,0.0176092163344484,0.2872866995863852,0.4007163738979538,0.023439002723562,0.0109680300687612,0.0205445578745983,0.3524340108700341,0.3564420331588817,0.0286976568648714,1.0,0.5535942112678396,0.357221669457017,0.1532897580197094,0.949852764654446,0.0,0.3739892711438224,0.0159767245559526,0.0264315859727644,0.8537534736264429,0.0126890169052664,0.018246873074872,0.1122425669590692,0.0380193254137702,0.0052359735152472,0.0347668613696004,0.4881715919239836,0.0759643204374306,COc1ccc(OC)c(CC(C)N)c1,1,3.057621623,170.99999997293713
1386,0.5745152699187737,0.7549572970071947,0.0130089669233357,0.1150907086106726,0.3616126704821828,0.0,0.1357580342913704,0.0044837215574965,0.349093512027816,0.4314326800077955,9.134120781371808e-05,1.0,0.8040940555927181,0.3569269496602746,0.3628734820223827,0.8479449062625192,0.0,0.5484636862447174,0.021946444927354,0.0219728006738215,0.855667199077087,0.037541022651532,0.0251495182491745,0.0881771096099518,0.0456588129002588,0.0312758977604909,0.2040017849474295,0.4880200028186463,0.1140124479477792,O=c1[nH]sc2cc(Cl)ccc12,2,1.635191407,4299.999997893486
1387,0.4422695258536722,0.7078447680172514,0.0104119242265286,0.2711853843052914,0.3797164660101589,0.0235816948864559,0.1355728597741292,0.0185911286241662,0.349009562493297,0.4042376165990458,0.0584224106444807,1.0,0.5291084083397591,0.360768978684978,0.1265216816149429,0.8507841343614785,0.0,0.4111518568176512,0.0233832007327454,0.0,0.8565175120127343,0.0,0.0178967803788488,0.0505163185553067,0.0020724411092101,0.0,0.1744982640587294,0.4879543588824471,0.0,CC(C)CCCCCOC(=O)CS,1,2.768763518,348.00000016592634
1388,0.4423215440696491,0.7572011407907755,0.0344385280785446,0.259332776004501,0.5337391535742905,0.0614839660782777,0.0119350026606357,0.0400944182098075,0.3472754921369089,0.3943387968274105,0.1036500713758312,1.0,0.5166300086479271,0.3562949710972818,0.1836453256311707,0.9453924104601256,0.0180424646224692,0.3831738256947863,0.03124584687775,0.1603861562911989,0.8556708857519092,0.0802270968843855,0.0300513306770156,0.3654189891243039,0.1914417946622638,0.0557769304777988,0.034844595790409,0.4879239452950735,0.0,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,0,4.535969247,11.599999991474295
1389,0.5735988707507029,0.7383578486708011,0.0367980363823511,0.2595603907609685,0.3578606231679935,0.0505363615890956,0.0065253619156206,0.058624649937947,0.3526390443255743,0.3389861297928632,0.0360273987618984,1.0,0.6238756911143084,0.361331844722311,0.1274448616953726,0.9699175216007602,0.0241731714523302,0.6664150587439497,0.0333866130277832,0.0286317194552897,0.7117773051111381,0.0181055276248427,0.0298099966543932,0.0508803414741729,0.0575264994862477,0.008550308946055,0.0347636468127534,0.4882583211740594,0.1133408242195911,OCC1NCC(O)C(O)C1O,3,1.337587035,7499.999998134489
1390,0.4413917925103692,0.5107389229113841,0.0067578534808685,0.300800582200202,0.3315946112636264,0.0118621935246749,0.0069159737375193,0.0064171610508044,0.3417793031963094,0.3117852180195959,0.0766292744690516,1.0,0.4316844393716414,0.361103674653808,0.1017626682389759,0.9688886606212156,0.0,0.5330630783420811,0.0061313553995079,0.0280895348853616,0.8546092830398574,0.0,0.0056693997599707,,,0.0,0.0348049494745828,0.4880212627889331,0.0,CCCCCCCCC=O,3,1.277966587,7499.999994721553
1391,0.605771600683451,0.7296047089494955,0.0281478255705774,0.3487259513439827,0.3993929781233188,0.012180793724421,0.0106887938164672,0.0243516839953922,0.3473235654288895,0.4248044400433666,9.134120781371808e-05,1.0,0.6952559932403728,0.3574279099321923,0.209966366378284,0.9510187120217816,0.0048868076169572,0.51847313330627,0.0255383344408325,0.1147414704995623,0.9952010093514326,0.0094099417609976,0.0378220506451389,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958624820848,0.485288320420056,0.3559199856278408,CN(C)N=Nc1ccc([N+](=O)[O-])cc1,2,2.067082485,1664.0000017427187
1392,0.4422700229717278,0.7078532676717171,0.0104119242265286,0.2995910931707577,0.4054766471647939,0.0235816948864559,0.0082571274247271,0.0127756549743119,0.3417154709508195,0.4121809625460379,0.0861037541776324,1.0,0.4594845966091582,0.3596653433898442,0.1169609309652168,0.961740376498196,0.0,0.4139804597549863,0.0094466694204486,0.0265811120099755,0.8565196685378856,0.0,0.0122586604031678,0.0285041298671685,0.0426752498792811,0.0,0.0348392836131982,0.487954322192306,0.0,C=CC(=O)OCCCCCCCCCC,3,1.5167849780000002,6459.999997606544
1393,0.5735972911657561,0.5129852047563538,0.004762564579663,0.302342653932662,0.2706263042305481,0.0,0.0064530836244155,0.0132945681030514,0.6499850639611998,0.2040117412227918,0.0379892600421372,1.0,0.4446878179643812,0.3614698349661533,0.0948177930788159,0.9707029374873432,0.0,0.6582737440533812,0.0043210430847147,0.0,0.5697720874147971,0.0077704041888631,0.0065933480922062,0.124571052568826,0.0349164124699611,0.0,0.0174589919415769,0.5356920634734208,0.1772964784934661,C1CCCNCC1,0,3.680440622,20.69999998785965
1394,0.5747162774843508,0.9402098686836584,0.0554603218591025,0.0331467505797227,0.5331116620334762,0.0848798113649088,0.1359014580565066,0.0313242683105779,0.3449388978870874,0.5533877507955373,0.0088237253238037,1.0,0.7134114942103255,0.3569365292351836,0.2786825568768082,0.8473948425047114,0.02064379631807,0.5045637821257074,0.0563387870189112,0.0271096853185327,0.855989394087319,0.0240001529812373,0.0675917960211859,0.3026186665929463,0.0770862049367514,0.0174996530675205,0.1745621778019796,0.4877607468804439,0.0440067406919462,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,3,1.640885986,10001.00000864472
1395,0.4409906944253738,0.7446325932063304,0.0182703537283002,0.3109089729563026,0.496321266412186,0.0585975068089051,0.0112020121645938,0.0403234498772649,0.3524255209204285,0.4552873543829319,0.0681714385393314,1.0,0.514070491931992,0.3570317249489938,0.1479998412572425,0.9489327259225998,0.0,0.419818992152613,0.0165765701047035,0.0289035036829259,0.8543624280009,0.0274536659540653,0.0335331601333117,0.1542975514137582,0.0479013483916122,0.0119392708352356,0.0348028335447148,0.4881322859743427,0.0,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,3,1.759371524,5890.0000062214785
1396,0.4410134025196608,0.9378625824759578,0.0109622122369801,0.0212424308053177,0.3691432776729967,0.0335766908642588,0.142906540960239,0.019590580006277,0.3515872360505796,0.428394026373758,0.0499645747147606,0.8882967459589185,0.6313963184618377,0.3622426521829834,0.1357717498104665,0.8269888661920536,0.006668792743928,0.5351017871386867,0.0249959591242973,0.0,0.8540100020647111,0.0,0.0324575744068237,0.0064543735329626,0.0995435401486161,0.0,0.1748346592523879,0.4882698086783336,0.0,CCOP(=S)(OCC)OC(C)C,2,2.326849745,1000.0000001315673
1397,0.4422940232375809,0.707829681630261,0.0140659949721886,0.2995052025112632,0.4382178416363911,0.0353011962482369,0.0070390744014739,0.0261332512556642,0.3491616123086425,0.3896941235694431,0.1043106180022033,1.0,0.4754100944185129,0.3610748544472038,0.1178407188976349,0.9687411893761132,0.0,0.410244992418204,0.0127619834413893,0.0858965422512135,0.8565327521044194,0.0,0.019100130942746,0.0456504191391738,0.0531290427330158,0.0,0.0348412849487343,0.4879395576312066,0.0,O=C1CCCCCCCCCOCCCCCO1,3,1.5338330430000002,7500.00000656935
1398,0.5887287085534936,0.7574472840950522,0.0347750351352956,0.2938259097596688,0.5066557701153269,0.024042987249096,0.0661112817362139,0.0169100972656708,0.3472547225510708,0.4245361202660638,0.0095658209163945,1.0,0.7831623109480259,0.3574276666081253,0.3359945058664785,0.950608922530687,0.0048868076169572,0.5243969247239635,0.0315511574863956,0.0999314986971231,0.9952016556764244,0.0502939917797207,0.0627935151009696,0.193708726149104,0.1086978422950984,0.02141732967534,0.2040193759316109,0.4852871150106751,0.209929669417191,O=C1CC(Nc2ccc([N+](=O)[O-])cc2)=NN1c1c(Cl)cc(Cl)cc1Cl,2,2.096498324,3199.999999395303
1399,0.4403864403309538,0.7078236168640933,0.00730814149132,0.0441623650810132,0.2924617834393019,0.0223844605761725,0.1428882750583353,0.0134201716986649,0.3491315204871862,0.3954109839474471,0.0205244918101572,1.0,0.6697800034627912,0.3637467138020723,0.1470460897063677,0.8271582347392584,0.0070977625346854,0.5269341187266509,0.0265871661787683,0.0,0.8535450837682965,0.0,0.025176834473196,0.0548084217023289,0.0217606316467063,0.0,0.1748344548536627,0.48827316984169,0.0,CCO[PH](=S)OCC,1,2.886972694,199.99999986925855
1400,0.5744081761109914,0.7515693055713677,0.0118569251172826,0.3089294151418193,0.5273842258597835,0.0126340903972739,0.011633111618209,0.0681219510002483,0.352706887120519,0.3269066759231116,0.0190403006249754,1.0,0.5198094578750286,0.3568584540085521,0.1784505126180314,0.9481486451482368,0.0,0.4924106880756094,0.0107577090928682,0.164288744619897,0.7138681499871363,0.0268199345157409,0.0280749016391918,0.2597906901060833,0.0447712474836367,0.012091962873991,0.0347353574797339,0.4883119959815456,0.150295969238812,OCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,2,2.194936726,2410.000001091872
1401,0.5818470190166714,0.7605836029672433,0.0354401314356974,0.2889219591099438,0.4817013588149758,0.0243615874488421,0.0110472390310044,0.0232483710786242,0.3468508420700089,0.4931004137468557,0.0686389859456524,1.0,0.6211821317115537,0.3571401402878461,0.1648889991269147,0.949633716154955,0.0097736152339144,0.4925894968668398,0.03215459492466,0.1103412035345119,0.9953576675438872,0.0112791261380146,0.043629096805186,0.1298975551482263,0.0737783374074686,0.0045344860777466,0.0349775859611086,0.4852275402298803,0.1780825181705584,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],3,1.615411319,7499.999994489014
1402,0.5887596783668527,0.936459408253172,0.0227637126625625,0.1159321640622569,0.4794980513580885,0.0238309007783555,0.1357914728202376,0.0544900825324533,0.3490413642376538,0.4915174548045291,0.0321397067528783,1.0,0.8574848291811302,0.3612104889590052,0.2618957371134129,0.8479514984855648,0.0091494634102817,0.5060019905468771,0.047915806109804,0.1447648194596918,0.8568519844239948,0.0383639224557513,0.0758017037775866,0.0722094974064672,0.0140064392381388,0.1181226582057636,0.20402821884281,0.4876757115792451,0.2292933081376422,CN(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1,0,5.085153932,3.499999997073416
1403,0.4422113153824198,0.9378564568539156,0.0140659949721886,0.0244092331490493,0.3671619734446011,0.0336788742236962,0.1391446115159061,0.0318833723143558,0.3513586776932793,0.4578328874067984,0.0103079165089854,0.8711046150654798,0.6857541524419879,0.3637785261188819,0.1631127690910214,0.8419578493276326,0.0067472271147498,0.5382573521235214,0.0344605879923133,0.1125419484791782,0.8545906918391869,0.0,0.0382861563143955,0.0732014124079753,0.0239506741958061,0.0,0.1745783196820267,0.4881205077445268,0.0,CCSCCSP(=O)(OC)OC,0,3.782493369,38.00000000186088
1404,0.5745832538752011,0.9388906602322168,0.0184207921772006,0.2533677998326202,0.5045702891553758,0.0473072791171139,0.0110496091788161,0.0494419711590235,0.3491084845134187,0.434521871463671,0.0761617270627306,1.0,0.5092865920692908,0.3571997928700019,0.1408831848371073,0.94980126884512,0.0114845687697843,0.4207523052392801,0.0167130619062157,0.0258894014028364,0.8565253687626222,0.0089724899003046,0.0258077065489122,0.1645757566855076,0.0217606316467063,0.0291956522927966,0.0348412934709591,0.4879404157720883,0.0552111123784174,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.544388425,994.9999997154457
1405,0.5760875787174833,0.7133966257938124,0.0199568479186048,0.2944573119989468,0.3338920109842428,0.0,0.0056384788480646,0.0183022129970673,0.3524211563260839,0.3011357726770703,0.0587881637071108,1.0,0.4977651605749671,0.3621931083884147,0.0948769082202292,0.974419626927844,0.0,0.5493487067655739,0.0181067150374454,0.0528631719455289,0.7166775467675753,0.0,0.0185023838516658,0.0451049125951579,0.017271424783737,0.0,0.0176894049614236,0.5352338987646673,0.3482730197664896,CC(C)/N=C(\N)NC(C)C,2,1.6966536330000002,2879.999997247342
1406,0.5960787846727269,0.9361458234033126,0.0247273303113679,0.2662745654108313,0.5337246474024586,0.0353011962482369,0.0118182032975083,0.028919982212136,0.3488714092186711,0.447797559890373,0.0996544649117978,1.0,0.5604599201929097,0.3565493397722465,0.1697850792217444,0.946633689809508,0.0053748415262029,0.4473057126037381,0.0224349419011871,0.0,0.8567047243445647,0.0620783892592143,0.0403954234012906,0.2382455146413188,0.1641334133204789,0.0193933266303375,0.0348468010699772,0.4879092021356424,0.0979168183518027,CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2,3,1.72756186,7499.999996092012
1407,0.5742298214340027,0.7122592200090814,0.0153486806943922,0.2981357384169563,0.4324982534731403,0.0353011962482369,0.0660273132770763,0.0452724672552553,0.349104129540793,0.4560147098128903,9.134120781371808e-05,1.0,0.6458172670426007,0.3574603566821793,0.194258286492194,0.9509041762195324,0.0,0.3932383673082608,0.0139257556437563,0.0506045201291112,0.8565424882221109,0.0125062767852494,0.0315685790963628,0.1019528427232464,0.011514283189158,0.0060459814369954,0.2040017850855576,0.4879379894505876,0.07301575436691,CN(C)CCOC(=O)COc1ccc(Cl)cc1,2,2.47412696,864.9999995174608
1408,0.5956537772018666,0.93615004386716,0.0230091648686632,0.1127002152168118,0.4127544967486231,0.0118621935246749,0.1358731199859985,0.0307164735358783,0.348986768736964,0.3947867624456594,0.038731355634728,1.0,0.6668698397017981,0.3602816795817454,0.1682347293307965,0.8451376213420233,0.0,0.5500555146314359,0.0310195578384008,0.085352973795941,0.8556559400310826,0.027966811250859,0.0389318379913543,0.0592057796550634,0.017271424783737,0.0126250430292799,0.1745125503139776,0.4880204086067872,0.3322475359233772,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,2,2.55101083,641.9999997461164
1409,0.5769112655635313,0.7644624107331686,0.017466695698648,0.3166107259646665,0.4067280933339415,0.0119687072536806,0.0112791159733096,0.0165615012053061,0.349148301656275,0.4478378965234404,0.0095658209163945,1.0,0.6533954572962782,0.3568749883467353,0.2634278874946785,0.9483111080526008,0.0,0.4442383180233614,0.0158474165334674,0.0280895348853616,0.8557949374984132,0.0425713586979121,0.0270467129213424,0.1194424403234233,0.0512502846513989,0.0181768245610867,0.0348103475272434,0.4877149732190238,0.1923564980201996,O=c1c2ccccc2nc2n1OCC2,1,2.677990216,394.9999995938875
1410,0.5740552830619758,0.7422058861410172,0.0228072606346127,0.1187656720091687,0.4737298242271797,0.0363584774466237,0.136007092935317,0.0331672536646806,0.3472127228766986,0.4249775403123317,0.0103079165089854,1.0,0.6820567915469911,0.3569500780365752,0.276105590779847,0.843473356184607,0.0124212773473525,0.5386796030407262,0.0413067294050034,0.0,0.855833544384298,0.0418806299761443,0.0370476167204682,0.1579984491677878,0.0677646318583295,0.0504566797432474,0.1745255474840663,0.4879123428394095,0.0649340756232791,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,0,4.78006856,5.300000001653486
1411,0.59596232211341,0.9368266611380416,0.0283220174587778,0.2666023831412051,0.5233265262848527,0.0460870040075247,0.0660694939851879,0.0406861633553023,0.3528719099284226,0.406045392288438,0.0567350975505118,1.0,0.707864515130518,0.3567606461314074,0.239322854298305,0.9474519897668756,0.0057442031551818,0.3790751315467854,0.0256963775794256,0.0455362232165648,0.8558324395171839,0.0780986549907057,0.0596504520485288,0.1865124238068356,0.0856223703230987,0.0334125268629522,0.2040105840711425,0.4879859163536303,0.1436717128618241,CC(C)OCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.615184894,999.9999989245341
1412,0.5882375060959044,0.9379874144485002,0.0412597240642134,0.2572139087218127,0.5510306939097355,0.0718023658577546,0.0109383504320678,0.0359150077787797,0.3471698318766734,0.4224715634796439,0.0576803150518898,1.0,0.6046974941728638,0.3574504482457591,0.2130964074871843,0.9510910306578718,0.035509593226407,0.4125215775582039,0.0374346725094735,0.0,0.8567528128328531,0.0652428239419222,0.050923389823289,0.2789104068351113,0.0532467279162891,0.0315421282398982,0.0348702177336287,0.4878636087997645,0.0891863106466863,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.411500868,1699.9999987703707
1413,0.4413978975290236,0.936337240523842,0.0067578534808685,0.2512355326886195,0.3728707085303749,0.0118621935246749,0.0085786564818122,0.0059087712177403,0.3491119355821401,0.2898172534198863,0.0781134656542333,1.0,0.4323979238298481,0.359563429680067,0.1156962358123661,0.9613510657301372,0.0,0.5202311549039961,0.0061313553995079,0.0561790697707233,0.8556369653677744,0.0109890109890109,0.0058344233460682,0.0777091382754388,0.0048356959214902,0.0157079205457417,0.0348050379259891,0.4880211936472267,0.0,CCC(C)(C)C1CCC(=O)CC1,2,1.553934645,4700.000004428868
1414,0.5769776866896554,0.9356675675869442,0.0107009244046794,0.2575086590209086,0.4978311160886998,0.0,0.0125560212981058,0.0258805895575799,0.3253975801180682,0.3289825070249422,0.0489479309358998,1.0,0.4624442244690809,0.3558620474724001,0.1768186348733415,0.9432756436019212,0.0,0.5017405037096005,0.0097088773549325,0.0,0.7231007256275619,0.0220989586662641,0.0124121545065314,0.213587663873106,0.0318070413705537,0.0112819549522427,0.0177829967965747,0.5348754108742184,0.0973482337567538,CC(C)=CCC(C#N)(CCN(C)C)Cc1cccc2ccccc12,2,2.602710945,799.9999999218178
1415,0.9956565206802772,0.7736688457415275,0.0260416872859716,0.1184081914783898,0.5099498753523247,0.0353586364180732,0.1356454754416824,0.0602328723388635,0.3472792584579067,0.4572435223463775,0.0169724083022326,1.0,0.7184126502173004,0.3565489292173868,0.2314523485621781,0.8493225594946651,0.0170876751577291,0.4484200591212355,0.0327149296887627,0.1954356196691192,0.9951934769099684,0.0506389789661609,0.0522807619333385,0.2246025473282641,0.1748039219647202,0.0332239864044214,0.1745017008752451,0.4132594996862092,0.1659356662345503,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,2,2.860563928,500.9999999946181
1416,0.345730777184084,0.9349696983030252,0.0,0.2149988518354905,0.2419520091259402,0.0,0.2092171674541425,0.0087286015148909,0.3522354774096075,0.3066577986510682,0.0048761116701776,1.0,0.7793654527638874,0.3640980387893883,0.483441146122708,0.9797073005033172,0.0032185800173737,0.7338355096985849,0.0,0.0233178474462912,0.570580578974221,0.0,0.0219915663907375,0.1125650645399719,0.0190096627068851,0.0,0.590905275627817,0.7963826593769943,0.0,ClC(Cl)(Br)CBr,1,3.097759974,205.0000001014155
1417,0.5768354297641907,0.7498501793725992,0.0398226409865595,0.2606987413418327,0.431433184529391,0.0487071835181099,0.0076656387900567,0.0452318648221607,0.3490350196089196,0.4120010666930721,0.0363019469481683,1.0,0.7078370557365538,0.3600248389044747,0.2116353811149031,0.9643357858100235,0.0243578522668197,0.4222664695045857,0.0361308166160808,0.0271096853185327,0.853833273851405,0.0835426890766274,0.0457055708013572,0.0799722170897986,0.0925901242724322,0.0367836500938856,0.034775612041695,0.4881888645025152,0.2377806310987489,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,3,1.50747806,7000.000000491674
1418,0.5746749022064426,0.9352013988753108,0.0104119242265286,0.259395566411562,0.4330264975829304,0.0346731887198399,0.0109096509747737,0.0381722524981064,0.3417114017684685,0.4155126907822584,0.0097486974477096,1.0,0.5372170670657707,0.3572734931253995,0.1630099932856102,0.9501845046997334,0.0,0.4211220815472505,0.0094466694204486,0.0509198608394165,0.8565201823665985,0.0063445084526332,0.0195959561566745,0.0741274053874047,0.0024178479607451,0.0069812980203296,0.034839300243746,0.4879542206471428,0.081434073424699,C=CC(=O)OCC[N+](C)(C)Cc1ccccc1,2,1.930316915,2750.999999082634
1419,0.5741134965775452,0.7523387909875859,0.0128031037827352,0.2830647394736229,0.4742356104736924,0.0118621935246749,0.0114356875515313,0.0303268996769042,0.3491172230289944,0.3574470345378236,0.0877708218941292,1.0,0.5046486303188719,0.3568135358538057,0.147156795728848,0.9479673017268644,0.0,0.5468159635573211,0.0116161706865896,0.024880933399369,0.8556439866370913,0.0377268016211322,0.0199904364381856,0.1573824684346275,0.0894159678076787,0.0285186385738241,0.0348051516753909,0.4880207310513761,0.1260897100396965,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,3,1.315224765,13957.999983949745
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1450,0.9956243571253192,0.9371959574693612,0.0147667214315406,0.0303682895050179,0.2082782778593159,0.0337848226504135,0.1358140851261606,0.0117466245016065,0.3484405098988512,0.4581987473493962,9.134120781371808e-05,0.8106868073692383,0.8022842098972784,0.3674385142378351,0.1729092035523102,0.8680374670565331,0.0076225962783748,0.5804330897933484,0.0169213914979975,0.0291569930313105,0.9948867133344526,0.0,0.0228430957525257,0.0955754648633243,0.2784922226076589,0.0,0.1650861230269092,0.4132905092222455,0.0,CP(=O)(O)F,1,2.514162428,299.99999975447315
1451,0.1310258062595704,0.5248141686614471,0.0,0.2985833714395036,0.4823504194033466,0.0,0.0089789081772994,6.257541731269304e-05,0.3524254231372974,0.2245007659518942,0.2005396062731939,1.0,0.3578440242395344,0.3591371934923506,0.0947694261449325,0.9592939738371474,0.0,0.6482457494313227,0.0,0.0,0.4559008796228028,0.0,0.0,0.094856539227926,0.0668855020008918,0.0,0.0022207267079089,0.7888403847732774,0.0,CCCCCCCCC=CCCCCCCCCCCCCC,3,1.508649206,10000.999993793399
1452,0.5749349384422067,0.7417993153720103,0.015305132722342,0.2844126177946058,0.5316911918067992,0.0235816948864559,0.0116922927882153,0.018869816115447,0.3491331836280591,0.3587227432399543,0.0402155468199098,1.0,0.5053244183926818,0.356894391631051,0.211780168919302,0.9483070649350854,0.0,0.3797896264682002,0.0138862448591081,0.0758648655736281,0.8556621083776297,0.0292056535858463,0.019484722391079,0.3261385273411497,0.0845490148039842,0.0182632529725724,0.0348068289044521,0.4880103090031905,0.0442572956499458,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1ccc(OCCC(C)C)cc1,2,2.409941009,1500.0000009719834
1453,0.5882338998270769,0.7464724498115436,0.0392644351630079,0.2821258203342946,0.5378995839507116,0.0599401723330797,0.0109715824343453,0.0716252098522706,0.3472277907685555,0.4268473392489126,0.0939005767023859,1.0,0.5987243094379544,0.3572466410346029,0.1730109499973328,0.9500473385537423,0.0239161789158849,0.4114419365836355,0.0356243601946803,0.0572634389105794,0.8566583073319444,0.0209347196728729,0.0515505778472117,0.2772025811893935,0.0889407804949313,0.0158670397293164,0.0348633643524544,0.4878636102374233,0.1372822330765554,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,2,1.921692717,4999.999997658024
1454,0.5959013903749193,0.7500399915456318,0.0617114353015696,0.2605164526320216,0.5131800951570107,0.0824645860211489,0.0063010711220106,0.0582806177712078,0.3468281798777941,0.4769289375285904,0.0669516728516835,1.0,0.7001178945107129,0.3616305274644447,0.2129584712334126,0.9713258957732316,0.0532985971067881,0.4134081485922127,0.0559903737361038,0.0908690051036606,0.8574618801619804,0.0484519159201206,0.0763526676601909,0.0656383383449039,0.1492546136497052,0.0225995512658719,0.0348965310167627,0.487863118431856,0.1507926195911805,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,3,1.569683861,10001.00000602207
1455,0.4424825978820816,0.9390045185210696,0.0350402818741463,0.2402406371377453,0.5359629677674482,0.0600828644959736,0.0098609901867878,0.0287975563860307,0.3471575160353525,0.3940153846021402,0.1160113844885568,1.0,0.5068730523741466,0.3588310456810521,0.1629596453233252,0.957689310727374,0.0112998879552949,0.5200466154010213,0.0317918140837987,0.1900263437499559,0.8561701603823215,0.0876448842798548,0.0290315620098598,0.3249937619590594,0.1843463117053135,0.0740675571786802,0.0348554427727998,0.4878945654759168,0.0,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,2,2.002739341,3999.9999986686694
1456,0.5740437369808655,0.7051250223705322,0.0049367564678635,0.3169958182963295,0.2985561108916494,0.011719501361781,0.0039903691203514,0.0382214061728041,0.3527273962298491,0.2640908393090517,0.0103079165089854,1.0,0.5311407948452007,0.3636522567584901,0.1041398126835463,0.9816663635228732,0.0,0.4960609371145227,0.0044790862233077,0.0572634389105794,0.8532390902461682,0.0063445084526332,0.0137063036714888,0.0823678971122086,0.0239506741958061,0.0099345612458998,0.0347525385066253,0.4882404125449988,0.1672573033068762,CCN1CCOCC1,2,1.816343121,1757.9999996206034
1457,0.5772653274966035,0.7753429136964561,0.0317821017834873,0.2905776373692552,0.4599902606230936,0.023439002723562,0.0077714920504243,0.0386673330839237,0.3488937136398104,0.4714323840679543,0.0190301779362394,1.0,0.6979842211204615,0.3598605219181664,0.2047753429204339,0.9633703595364046,0.0056475573249734,0.471512914013028,0.0288356890142059,0.0616637058756298,0.8559745523587389,0.0509743721114812,0.0534376117094114,0.0725010987164638,0.0599266313583953,0.0205198496178142,0.0348248352852329,0.487970753989136,0.280862658970829,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,2,2.440773721,965.0000000528686
1458,0.5760716840456694,0.7288465695145185,0.0237217680476652,0.1184698863875519,0.3986369255410162,0.0355504021401366,0.1356451326070238,0.030110722616996,0.3417703802969407,0.4823880574375334,0.0193148488112453,1.0,0.7259638589242094,0.3596922429448369,0.1973506291708133,0.8493925803780212,0.006048062309157,0.515715214681178,0.0306100824338643,0.0286317194552897,0.8568556803716725,0.0125062767852494,0.0388603677706498,0.0308759867710078,0.0190096627068851,0.0321489155183668,0.1745016959440925,0.4876695463994573,0.1770940519308624,C=CCNC(=O)O/N=C1\SCOC1C,1,2.679,452.87694792722584
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1464,0.4422687770136004,0.7078127092388229,0.0104119242265286,0.3322317861044182,0.2677615743295912,0.0235816948864559,0.0053339291581661,0.0127756549743119,0.3490301966068271,0.3892305541008601,0.029998971518738,1.0,0.5193770890361756,0.3624081754260692,0.1178059883370764,0.9749243980816136,0.0,0.4098339269974564,0.0094466694204486,0.0280895348853616,0.8565169988844802,0.0,0.0119591957010758,0.0182557251738753,0.0290743092878209,0.0,0.0348392451055462,0.4879544407859871,0.0,CCOC(=O)CC,3,1.068052362,8731.999995803848
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1466,0.5815855896892346,0.7459459763385947,0.0376808725430036,0.3338089879371189,0.3575046308747953,0.012180793724421,0.0107043281902682,0.0050394769050991,0.3473412589144263,0.4461884625796294,9.134120781371808e-05,1.0,0.7175033863065343,0.3573939987330245,0.221986764822605,0.9509120571514188,0.0048868076169572,0.5252360644781134,0.0341876043892889,0.0514198157113353,0.9952007901194728,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.034958602561322,0.4852883722191673,0.3140372636737979,Nc1ccc(N)c([N+](=O)[O-])c1,2,1.814948632,2344.9999979946806
1467,0.5736067101287843,0.7265211234398319,0.0262871394920722,0.2598018896443102,0.3336652877546098,0.0363584774466237,0.1355729641027395,0.0291535287629237,0.3472495155379592,0.4216175172582261,0.0180546558295065,1.0,0.7345882364499812,0.3623781062921136,0.1852141460684014,0.850757406400866,0.011136059281841,0.5531290418824967,0.0377866776817944,0.0,0.8558240550095264,0.0,0.0289771019306382,0.0213118718430335,0.0190096627068851,0.0,0.1744982635650032,0.4879123725427483,0.121238233163596,CC(S)C(=O)NCC(=O)O,2,2.09877148,1299.9999995273358
1468,0.5740575716326266,0.9402675735787674,0.0240582751044161,0.2622398821223909,0.543679105669073,0.0371303743192227,0.0120609102967508,0.0163582793380527,0.3491608870813,0.3805859460735396,0.0082645062625279,1.0,0.5363612087281205,0.3566884161325206,0.2711735260815971,0.9473034972954264,0.005497857406268,0.525910691641815,0.0218279125734092,0.0492196822288101,0.8556576351923185,0.0865539898953484,0.0254218570713378,0.4716702426739868,0.1218231141711338,0.043753155469461,0.0348080340503002,0.4880063927836717,0.0480779532398205,O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1,2,2.155390129,2750.999997958301
1469,0.4407155123929365,0.9361167887525972,0.00730814149132,0.2377067947514915,0.341036579774057,0.023439002723562,0.066545142352409,0.0231040936309761,0.3532192782058219,0.3926672447490767,0.0341925453100348,1.0,0.7213911127701823,0.3624547668178911,0.2588667284518378,0.9753346463335314,0.0100078064417529,0.5229243773330434,0.0066306280418814,0.0,0.8540546853777774,0.0207210778369684,0.029957221030319,0.0182557251738753,0.0072535438822354,0.0128254634190825,0.2040281768980705,0.4882026673736481,0.0,CC1COC(C(Cl)(Cl)Cl)O1,1,2.732960597,379.9999999691671
1470,0.5749476840275223,0.7400596262572767,0.0318731566341376,0.2695864631240782,0.4731139966160002,0.0604266848798909,0.0106999956934366,0.0488512371147396,0.3528747672161033,0.4385843438383378,0.0385383564146769,1.0,0.5940403873421076,0.3574500583938259,0.1745136377036725,0.9509614528046124,0.0181561160679105,0.3858784578178745,0.0289183024730159,0.0286317194552897,0.8540355782158487,0.0222733964948232,0.0385557014197146,0.1454231175677622,0.0579935585454475,0.0097483738157399,0.0347972248313554,0.4881472714058195,0.0583376410154549,CC(C)C/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.294223659,1499.9999999191296
1471,0.4426164009600231,0.7084609476404501,0.0331875136087412,0.2889380900771753,0.3663109788741753,0.0607120692056787,0.0085822911958709,0.0353045690004708,0.3472364333773307,0.4349676549151596,0.0193148488112453,1.0,0.5956316366898002,0.3593520786311304,0.1823488877183616,0.9601312816993792,0.0179088019548725,0.417384380215036,0.0301108097914907,0.053162224019951,0.8565800177009576,0.0,0.0291287877330368,0.0552791105618629,0.011514283189158,0.0,0.034859769017991,0.4878636053227969,0.0,CC(O)COC(=O)/C=C/C(=O)O,2,1.669,3731.886839662604
1472,0.5732472799883472,0.9363636063370622,0.0410855321760129,0.2643371932444451,0.411901724064702,0.0497644647164967,0.010982376717521,0.0271824099637126,0.3472684773727464,0.4148951683213535,0.0279555612722805,1.0,0.630185727142897,0.3572141406736145,0.1904693895774039,0.949808458595454,0.01142290383536,0.5840752041719781,0.0372766293708805,0.0280895348853616,0.8556591725465661,0.0161929921688284,0.0285361075067771,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348419582507016,0.4879321956946165,0.0713989116126319,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,2,1.626,4997.224607438495
1473,0.4414279981253433,0.5017655201571292,0.0104119242265286,0.3434414342763925,0.2013510263114029,0.0235816948864559,0.0036841436610178,0.0202831471652207,0.3417829198370827,0.3585099091210061,9.134120781371808e-05,1.0,0.5593394369276623,0.3638986860310849,0.1303713858964276,0.9818465070185608,0.0,0.4970570682606735,0.0094466694204486,0.0311036371654511,0.8546328371274747,0.0,0.0116230993107837,,,0.0,0.0348072378509509,0.4880082012606567,0.0,COCC=O,2,1.50233919,2330.000000546077
1474,0.5735993023275128,0.7455806218750002,0.0164255032759951,0.2758228851491019,0.4735913981893692,0.0243535917590549,0.0110441698482817,0.0307974968693874,0.3529464037504382,0.3395651113993365,0.0945514674186165,1.0,0.5007634289125196,0.3571929511859602,0.1405289745217875,0.9497457297476218,0.0060587090966886,0.3833296799458758,0.0149027495914225,0.0550633054280542,0.8536012012789556,0.0145902112202397,0.0190500240690124,0.2025763534129276,0.0450107304231596,0.0282603357094624,0.0347572497961328,0.4882128368070969,0.0576612307233936,CC(C)NCC(O)COc1ccccc1C1CCCCC1,2,2.197369979,1849.9999996945908
1475,0.5815750211713666,0.7543739239873244,0.0170787228567469,0.2916598353448383,0.3575809971143406,0.012180793724421,0.0660853314024009,0.0050394769050991,0.3473425426119896,0.445659724282813,9.134120781371808e-05,1.0,0.8082661720263407,0.3574462586662863,0.372388412345651,0.950764993781423,0.0048868076169572,0.5250298717620518,0.0154954113611465,0.0265388823119662,0.9952007602745744,0.0154168328399009,0.0296500499285263,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040105993179344,0.4852884797934834,0.1141549373874797,O=[N+]([O-])c1cccc(Cl)c1Cl,1,2.633968632,445.9999999342171
1476,0.9965979950658708,0.9368276908445538,0.0160494071537441,0.2600242148505945,0.5372695382096392,0.0679456939064463,0.0660276166100827,0.0358721178429913,0.3490847399165943,0.467712679972601,0.0553677613907235,1.0,0.6760086601824051,0.3570350451928169,0.2278727783645834,0.948877183815699,0.0279717121296474,0.5276806544948631,0.014561520087642,0.1096917226253821,0.9966668172820168,0.0380127565606249,0.0478055721958832,0.2314512144351652,0.0385303263508566,0.0234492578876841,0.2040017905942586,0.4131276115714043,0.0463134959917405,O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1,1,3.357219225,194.99999999097003
1477,0.4425327167020836,0.7571712728945941,0.092753221560205,0.2581835549792998,0.6029121418230575,0.1832519248735524,0.0113088568105566,0.1231519088489631,0.349069928540943,0.4233985625901573,0.1194077479149648,1.0,0.5888740129836686,0.3571716607892517,0.2006068302679146,0.9495330805315771,0.0850203057723923,0.3802838769153008,0.0841543794112892,0.0530777646239325,0.8558103622119724,0.0786264961248061,0.0934890849906789,0.3162536657990903,0.4398163432741108,0.0257053575988138,0.0348905796475432,0.4879823164342312,0.0,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,2,2.346241315,2750.999998793703
1478,0.5815748131514751,0.729584568835532,0.0170787228567469,0.2981342459147316,0.339655642293069,0.012180793724421,0.0660271687889693,0.0050394769050991,0.3473602658162273,0.4226007890823471,9.134120781371808e-05,1.0,0.7736091125399716,0.3574490720873358,0.315292398489676,0.950930876756744,0.0048868076169572,0.5244182949106063,0.0154954113611465,0.075050565297754,0.9952007111414046,0.0115556796277628,0.0238312395945881,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017823580039,0.4852884871411995,0.1256455591238403,O=[N+]([O-])c1ccc(Cl)cc1,2,2.47810366,523.9999994117869
1479,0.595880372574294,0.7566338428485492,0.0351986381361467,0.2290991440559287,0.526280200771807,0.0237243870493498,0.2091795640281946,0.0340550958716921,0.3488646498096362,0.402251689374286,0.0103079165089854,1.0,0.7655045527485924,0.3570240982980647,0.301283198968928,0.9488703810156937,0.0058633814946676,0.5125618740586141,0.0319354896643379,0.1064532212421354,0.8558255621654365,0.0547955875697824,0.0633460184567813,0.1841762786419219,0.187338907311073,0.0278407487927868,0.5908965444044139,0.4879708780143951,0.228195266992787,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,3,1.809023417,7500.000002056572
1480,0.4422764396005534,0.7405688853050477,0.0184207921772006,0.2820378216757588,0.4161032618167269,0.0362157852837298,0.0111970987384577,0.0174293772923597,0.3473366554160752,0.4017198202506887,0.0477382879369879,1.0,0.5348602682304017,0.3570449621831513,0.1967234947491724,0.9490325671157748,0.0059250464290919,0.3823807562656971,0.0167130619062157,0.0280895348853616,0.8556694615093604,0.039042879018653,0.0181260432806343,0.1723551915574777,0.0531290427330158,0.022120652255283,0.0348405044820529,0.4879385452023252,0.0,CCC1Cc2cc(CC(=O)O)ccc2O1,2,2.202105237,1295.0000010712743
1481,0.4431149915568697,0.937863259337554,0.0281319899443773,0.0307407948109842,0.4611866954354253,0.0684527993982385,0.1357305160643735,0.0204712327811161,0.3490930618982728,0.5697051042925274,0.0200569444038362,0.833206731926634,0.6282045203984944,0.3572750604001176,0.2018877946126138,0.8698209382950087,0.0136897428919839,0.4196209230572416,0.0290476104955011,0.0622072743309023,0.8566460821863835,0.0063445084526332,0.0443622440794065,0.0894289432179425,0.0140064392381388,0.0069812980203296,0.1650821915123849,0.4878795802377145,0.0,COP(=O)(OC)O/C(C)=C/C(=O)OCc1ccccc1,1,3.729,56.03749030340369
1482,0.602408622672215,0.7303536314274602,0.0435875611156198,0.2858053078253856,0.4523507883994239,0.0349714871712776,0.0089323498196989,0.0242429492093542,0.3472576442758756,0.5101084871091938,0.0301818480500531,1.0,0.6844070960202073,0.3591401587797991,0.1849508010839862,0.9593423751567726,0.0048868076169572,0.4367803668021007,0.0395467035433989,0.0,0.9952015071397514,0.0213732616280705,0.0504360015914432,0.0804254161122104,0.0174582062349805,0.0089383658939917,0.0349620034790103,0.485284526809943,0.2625900087635145,CC(C)CNCC(=O)N=NCc1ccc([N+](=O)[O-])o1,1,2.930266412,315.0000000418158
1483,0.4394214551680453,0.5067453982125402,0.008008867950672,0.3036879161675085,0.2654883583347613,0.0126340903972739,0.0065186780448827,0.0119034857091006,0.3524258177424204,0.2279147849808639,0.0482058353433089,1.0,0.4346989114008482,0.3613924890766458,0.0815295998548637,0.970309987734682,0.0,0.6976105250872393,0.0072663924857671,0.0289035036829259,0.7110137182224627,0.0,0.0056505834416551,0.4177943257349114,0.3369671592071109,0.0,0.0347352961770508,0.4883123058303493,0.0,CCCCCCO,2,1.363930878,4419.999999433926
1484,0.5738280732065879,0.9412270136837182,0.0297986896019319,0.0315737271172231,0.4244808552872375,0.0326887160952503,0.1359127095494897,0.0287922524310824,0.3467415370164893,0.4186476773239781,0.0073150520623366,1.0,0.7944332171547636,0.3572610156766715,0.2407065596034956,0.8463990467509893,0.0099489743934044,0.5449597316106914,0.0300461557802481,0.0551706017672559,0.8557238692682472,0.0124260028731327,0.0425836086100196,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.2040017871258629,0.4879327391179858,0.1444240429909284,CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1,2,2.273361794,1399.9999987397127
1485,0.6042927351042751,0.9409854068461696,0.0346839802846453,0.0297591400230356,0.4380882902723595,0.0445393532441467,0.1360859889514305,0.0250340573263599,0.3415925067049689,0.4830158696936665,0.0073150520623366,1.0,0.8240671394806119,0.3567974323046768,0.3600281137031073,0.8460503357293173,0.0147240799712164,0.3972195530469987,0.0344785474398807,0.0976527189370906,0.8559606786535726,0.0259185590438408,0.0419565092023081,0.1565352500283235,0.0701041921780055,0.0097704595929938,0.2040283834629516,0.4879332655299195,0.1334969784177413,[N-]=[N+]=C1C=Cc2cc(S(=O)(=O)Cl)ccc2C1=O,2,1.924086978,3199.9999978206456
1486,0.5741861170426497,0.9363791772031854,0.0526376214889447,0.1159549531747808,0.5070045177104988,0.0608547613685726,0.1356454558362736,0.0557635604566392,0.3472023044574449,0.4277791587095376,0.0622045333318389,1.0,0.7008961092454754,0.3572313381925829,0.2181543313322123,0.8493477942358513,0.0456887967347872,0.5215819166350718,0.0568452434403117,0.0207670701090875,0.8560065320170387,0.141335638245048,0.0558103990418954,0.1138613122938151,0.1501061030498724,0.1418175868499181,0.1745017014002389,0.48789931144368,0.1509068202143169,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,3,1.386690358,14999.999991822373
1487,0.4394276179614433,0.7391188472026822,0.008008867950672,0.3388109580322084,0.2991212361387174,0.0126340903972739,0.0109573047866724,0.0052246875684245,0.3543465752026088,0.3293917528437816,0.0103079165089854,1.0,0.4955915634770945,0.3572143136332419,0.1958539368203825,0.949841591734614,0.0,0.6138030269386872,0.0072663924857671,0.0,0.7122056091314667,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353828801331,0.4883122509797801,0.0,Cc1ccccc1O,2,1.763540457,1864.0000009512974
1488,0.5744167861275347,0.7586101736820301,0.0118569251172826,0.1188458583018952,0.5216741523886284,0.0126340903972739,0.1356458454722088,0.0681219510002483,0.3526657409499891,0.3417861282656051,0.0240132426254404,1.0,0.620366062981548,0.3574195003689699,0.2064464834735314,0.8492502693453622,0.0,0.496236303000205,0.019845189561969,0.2146234187681729,0.7138870776590415,0.0470167940075019,0.0409388217995155,0.2371005193545993,0.0737783374074686,0.0296156424732595,0.2040017910649976,0.488312009333322,0.1555642966005081,OCCN1CCN(CCCN2c3ccccc3Sc3cccc(Cl)c32)CC1,1,3.284139495,210.00000003712572
1489,0.4426431606418588,0.9378632571586988,0.0244779191987173,0.0243855374867852,0.4545534828730533,0.0572605691101522,0.1391439467404356,0.0271500309217923,0.3491066332197035,0.4615575590357664,0.0180546558295065,0.8461098442341572,0.6711336871170556,0.3572489547656589,0.2044895538446613,0.8419490133720703,0.0178832863965908,0.4114290949121978,0.0348197769436611,0.0622072743309023,0.8565907164108006,0.0051802694592421,0.044445354264258,0.089304626580716,0.0345428495674741,0.0069812980203296,0.1745771109235222,0.4878967853514474,0.0,CCOC(=O)C(SP(=O)(OC)OC)c1ccccc1,1,3.683967112,62.99999994697817
1490,0.5735993431714135,0.7398537057840775,0.0200795740216552,0.2834123075137437,0.4533260176570229,0.0360730931208359,0.0107031834153912,0.0374762950100635,0.3417666784000125,0.3812510054636723,0.0384466847597221,1.0,0.5481273548744848,0.3574501494023175,0.1539072403705508,0.950962637750712,0.0060587090966886,0.3846042439893647,0.0182180636123632,0.0550633054280542,0.8538197466449869,0.0103605389184842,0.0256968730721895,0.1219161567217376,0.0256924896526316,0.0060459814369954,0.0347687808576177,0.4881882051590248,0.0637234915059776,C=CCOc1ccccc1OCC(O)CNC(C)C,2,2.54301041,759.9999994980778
1491,0.5743313557658636,0.7409773371993478,0.0208436429858073,0.3082788837709313,0.5265397100229444,0.0237243870493498,0.0113245356919466,0.0499134779961346,0.3488795503580246,0.3482908794393621,0.0379892600421372,1.0,0.5582807943767655,0.3570203025171333,0.1967120081680367,0.9489541248705916,0.0,0.4758488844857873,0.0189112982884646,0.2448065632200613,0.8558187893193211,0.0409440733336262,0.0334259933260578,0.2530927437098124,0.0527103054816989,0.0299017672387887,0.0348148771619427,0.487971192799574,0.1453176138393997,O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.877933146,500.0000000256231
1492,0.5747184159237639,0.7432960005837685,0.0235238227201646,0.2869208919963055,0.4594058808487993,0.0362157852837298,0.0113489773758965,0.0162971983125401,0.3473289923838888,0.4044263284788871,0.0285147803335563,1.0,0.5910517285854273,0.3569724530423581,0.246426421491785,0.9486635285394897,0.0117990747112911,0.4307566844364866,0.0213430074890896,0.0795379690333354,0.8556747323062616,0.0360874483861355,0.0250173797090357,0.2121652342727754,0.1084841805237515,0.0138461507350752,0.034840543876931,0.4879383783481044,0.0675192716804878,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,1,3.632487917,59.49999993979725
1493,0.4434239131726809,0.7404078504082192,0.0489558383974346,0.3118931449838105,0.6006332279723713,0.1177657822693858,0.0114821790866516,0.0509148936453098,0.3415545392961233,0.434983674653512,0.0292568759261472,1.0,0.5584263354359745,0.3572050035160845,0.2282828795936185,0.9497636164300052,0.0237001857163678,0.3794121044471258,0.0444173057236759,0.1093412937906744,0.8576652813038299,0.0332608880590426,0.0634509288400846,0.3979116060645623,0.1195298806665146,0.0173279363892382,0.0349058849933063,0.4878635044128601,0.0,C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1,2,2.330336308,2750.999999439712
1494,0.5747383565471937,0.7286343345714564,0.0098655951226271,0.2830871800231681,0.3754419151059954,0.0,0.0097611483702162,0.0117168010879745,0.619205628581286,0.3102372749506324,0.0374300409808614,1.0,0.5049266387897957,0.3582858006065874,0.1677433953854701,0.955330149546796,0.0,0.5362068829312132,0.0089509886675885,0.0806509566098299,0.7136366204091831,0.0103605389184842,0.0134126460830516,0.0950079472049856,0.0145070877644708,0.0211156107392712,0.0175685306200817,0.5354158392591322,0.2103901309804747,c1cncc(C2CCCCN2)c1,1,2.887927935,210.00000015941666
1495,0.4423078862717176,0.7414868337970912,0.0153724341336922,0.2730148411379526,0.4042895328715221,0.0353011962482369,0.0109506950259343,0.018946063281924,0.3491611407102311,0.4422093361852036,0.0283217811135052,1.0,0.5453047317020261,0.3572462026572143,0.2084874257419696,0.9500419115499056,0.0060587090966886,0.4127253689930175,0.0139473069808372,0.0,0.85654546429881,0.06943537102232,0.0187818271383898,0.102250977764965,0.0575264994862477,0.0431305739772153,0.0348416805814559,0.4879382460314327,0.0,CCOC(=O)C1OC1c1ccccc1,2,1.922057181,2299.9999974387456
1496,0.5740487201641093,0.958543660957206,0.0412280528118133,0.2374899034785711,0.6066535685612212,0.0725742627303536,0.0660655117206641,0.0717447053836612,0.3488695137819217,0.4012345575520867,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083386,0.189833313416171,0.9499833267403268,0.0405912223861662,0.4195682031964003,0.0374059373933657,0.2349490178982534,0.8566643991358669,0.1075765578488566,0.0548277546966542,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760104,0.4878975834884678,0.0311987384830028,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,2,3.086394756,529.9999994143839
1497,0.5771400836970362,0.5116239640979914,0.0188364773649517,0.3065212672442195,0.2904098105702824,0.0,0.0065228041646415,6.257541731269304e-05,0.3250768564545201,0.2972923060245671,0.0379892600421372,1.0,0.5477532620785761,0.3612684042976496,0.1837366804905151,0.9701381526079657,0.0,0.5002118146864856,0.017090210305131,0.0561790697707233,0.7232450865812364,0.0,0.0113226712470995,0.2192673158214458,0.0835286088292904,0.0,0.0177938183613822,0.5348319087253831,0.2664103270870908,N#CCCCCC#N,1,2.553995486,302.0000000989302
1498,0.120984064709418,0.9356424702135204,0.0,0.0230709778593454,0.4322831292324909,0.0,0.1358276577825963,0.0249785060820436,0.3524254269887916,0.3332615973058489,0.1167534800811477,1.0,0.3930831422609366,0.3619110084975261,0.0892695886316224,0.8656389617838424,0.0072086322140487,0.7674234463013874,0.0,0.0317715822922552,0.3069924945194198,0.0,0.0078495085911162,0.108893892733974,0.054971583141072,0.0,0.16505748908502,0.7932276793156192,0.0,CCCC[P+](CCCC)(CCCC)CCCC,2,2.4521381140000003,916.0000000979379
1499,0.5731419291783568,0.9409826227696148,0.0238167818048654,0.0319151730930097,0.3570856179477237,0.0208265225705754,0.1359209608728329,0.0085720004606992,0.3457896678602565,0.414561817704744,0.0175316273635084,1.0,0.7064509909772739,0.3572277518263052,0.2182860842130328,0.8463206213210411,0.0099489743934044,0.5449138916556158,0.024618810725382,0.0,0.8550193140543975,0.0109890109890109,0.0238713740028739,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745509649593426,0.4879909018766795,0.0959113208538861,Cc1ccc(S(N)(=O)=O)cc1,2,1.86304394,2346.9999977250664
1500,0.3453917152167398,0.7621084202836448,0.0,0.2858085839191605,0.3579782619818704,0.0,0.0662192854267607,6.257541731269304e-05,0.3542251174618501,0.36703109213178,9.134120781371808e-05,1.0,0.5163339811206057,0.3574621244170742,0.5462912896526178,0.9503619970108588,0.0,0.6364685287590726,0.0,0.0,0.6070499377372262,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040369764702047,0.7859366075522904,0.0,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,2,2.365104758,1079.9999989721555
1501,0.5760511178218628,0.7432557640733073,0.0220629862032106,0.1172619882080254,0.4884930402184655,0.0356930943030305,0.1356453052787366,0.0353301795494552,0.3489078955945563,0.3602123224305586,0.0763857252661736,1.0,0.6256204584412507,0.3599189904947509,0.1751640233837801,0.8493697800366667,0.0058740282821991,0.4659893241335138,0.0291050807277167,0.1033614372166921,0.8558600230034253,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0090689721554932,0.2040017892302571,0.4877229095319868,0.0547654133332586,CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)C(=O)C1,2,2.381563581,1494.9999994963214
1502,0.4413992180743864,0.936427926851153,0.0067578534808685,0.2606750038950791,0.4003171871785039,0.0118621935246749,0.010861196734457,0.0059087712177403,0.347294894547109,0.3162034217326875,0.0693810815382433,1.0,0.4404498856054729,0.3573960654478011,0.1423386076392617,0.9507654714593766,0.0,0.5256645055661775,0.0061313553995079,0.0,0.8556385294587131,0.0192038120407299,0.0056275803000772,0.0843463610442888,0.0190096627068851,0.0096190975643118,0.0348050583413825,0.488021159900331,0.0,CC(=O)C=CC1=C(C)CCCC1(C)C,2,1.622171116,4589.999994937679
1503,0.5736535748045364,0.9410173774534704,0.0470001385617292,0.0319094426697595,0.5057788246949949,0.0570423078543052,0.1359210956864641,0.0263843903710036,0.3455471780330053,0.4428307122357368,0.0364805867806701,1.0,0.6719716528583881,0.3572312313821511,0.2153909481352134,0.8463195813817818,0.0158740208224964,0.4165365292335811,0.0456529157163125,0.0286317194552897,0.8557699894846854,0.0185133183747955,0.0491077484650449,0.2051266960434185,0.0911474096230867,0.0115157840980762,0.1745509720034653,0.4878743559657087,0.0933887547380081,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,3,1.783454529,5999.999994666941
1504,0.4416136672226902,0.7109628633376379,0.0119598566875828,0.366718632049799,0.3385826786006519,0.0227906934468565,0.0096305762541297,0.0059087712177403,0.3473630396573965,0.3508802080069012,0.0103079165089854,1.0,0.5424957256426494,0.3585222468357175,0.2218255417096594,0.9562103489844253,0.0,0.3703960067748293,0.0108510982202187,0.0,0.8556997527975158,0.0063445084526332,0.0122533188465245,0.0617265626282744,0.0048356959214902,0.0049365231716593,0.034816015596076,0.4879680131775159,0.0,CC(=O)C=Cc1ccco1,1,2.622134285,324.9999997733344
1505,0.5740446384641673,0.7523595214446407,0.0085908272135236,0.2288435504415721,0.4530186262319058,0.023439002723562,0.2092162327573016,0.0387297960058681,0.3524385565070518,0.3594675820675732,0.0302735197050079,1.0,0.6170186508375312,0.3572603170965172,0.189735995912374,0.9493918295420108,0.0,0.3771270903797962,0.0077944002442484,0.0725375296751014,0.8536552035497348,0.0166750357136659,0.0317249634655533,0.1052333245741495,0.0512502846513989,0.0045344860777466,0.5909052765729239,0.4881802123836994,0.0693550888173963,CCN(CC)CCOCc1cc(Br)cc(Br)c1OC,1,2.8977754960000004,499.9999996445701
1506,0.4422708705728453,0.7069599343742214,0.0104119242265286,0.300142290371566,0.3794838233348095,0.0235816948864559,0.0069190260192438,0.0127756549743119,0.3473356638746633,0.3914269367115264,0.0868458497702233,1.0,0.4605344185908996,0.3611087223477336,0.105958613495402,0.9689321034866092,0.0,0.4099091086507236,0.0094466694204486,0.0302896683678868,0.8565172096464719,0.0,0.0120616980571215,0.0208450863828357,,0.0,0.0348392901780508,0.4879543337516585,0.0,CCCCCCCCCOC(C)=O,3,1.395139936,7499.999992486637
1507,0.5815750777876068,0.7458443726896463,0.020732793602407,0.3353462262974138,0.3576332957844229,0.0239002950862021,0.0106866680945695,0.0122266648788392,0.3473552255238014,0.4646998919362121,9.134120781371808e-05,1.0,0.6711374319941064,0.3574388308902508,0.2327576593380425,0.9509901058693112,0.0048868076169572,0.3842629027119325,0.0188107253820872,0.0265388823119662,0.995200891609021,0.0094099417609976,0.0243207643936204,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349594980583368,0.4852874756932434,0.1145256733040805,COc1ccccc1[N+](=O)[O-],2,2.243568702,874.0000004971058
1508,0.442418455092318,0.9363394545050806,0.0331875136087412,0.2538202875586269,0.5221649386071797,0.0607120692056787,0.0096043961903174,0.0417952815252515,0.3488524620506723,0.4119886190962022,0.1245507693844957,1.0,0.4951167071918229,0.3588185788751143,0.1383215839640953,0.9576970161250888,0.0121174181933772,0.4091954863036866,0.0301108097914907,0.10644944970101,0.8565768682782678,0.0368035844001598,0.0294727946735816,0.2207952826595315,0.0644155226671887,0.0316912782441449,0.0348497654965717,0.4879043396519066,0.0,CCCCC(C)(C)C(O)/C=C/C1C(O)CC(=O)C1CCCC/C=C/C(=O)OC,1,3.844,56.50726000341757
1509,0.4410080337738591,0.7054446930291498,0.0109622122369801,0.0599295534566099,0.5194347955939683,0.0335766908642588,0.1355710570594472,0.020098969839341,0.3524210606970978,0.3525971143310198,0.1750845495178147,1.0,0.4632341036007011,0.3607653360508596,0.1015145465633702,0.8720939294446245,0.0085386108424209,0.5401692762554604,0.0148273199116395,0.0,0.8539664063266456,0.0,0.0276685296684041,0.0858321285973135,0.0031086616638151,0.0,0.1650565712305864,0.4882693823308511,0.0,CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C,3,1.658056007,9199.999990591929
1510,0.5732457364668069,0.7264467630376016,0.0250677962746689,0.1187192296458495,0.3145077729889899,0.0244962839219488,0.1356640434085577,0.0295059126273256,0.3473070687160982,0.4131721314690239,0.0184810815636996,1.0,0.6775642232992325,0.3619409024701163,0.1472090146043337,0.8490517001876797,0.0119220905913562,0.5841158047823942,0.031831324868447,0.0,0.8556552112563001,0.0,0.023040493954636,0.0277427029091172,0.0145070877644708,0.0,0.1745026029825341,0.4879529725916594,0.1197397559387606,CSCC[C@H](N)C(=O)O,3,0.6175099820000001,36000.00004049762
1511,0.5749352164709258,0.7507525131647355,0.0293711276945307,0.2807928254489858,0.5164617100181288,0.0588828911346929,0.0110299976727277,0.0382616938131224,0.3489163671865937,0.4315687680206602,0.0482058353433089,1.0,0.5807915255085209,0.3571792019748169,0.2018030059074982,0.949675626678573,0.0117990747112911,0.3812766824638256,0.0266482283004974,0.0780649990561533,0.8566329517835977,0.0466110163391477,0.0386247759816636,0.2842153843831898,0.1543306460448015,0.0267281980338802,0.0348498043911138,0.4879069544937044,0.0497149334618928,CCOC(=O)C1C=Nc2cc(OCC3CC3)c(OCC3CC3)cc2C1=O,2,2.076040584,3000.00000197986
1512,0.5763683753004172,0.7206776389948903,0.0326886913834398,0.3613001912916812,0.4647128427439395,0.047020697610018,0.0106847729436012,0.0306729752547898,0.3491208792597244,0.4725769470711802,9.134120781371808e-05,1.0,0.6789771100691734,0.3574631316506313,0.2334640375498777,0.951066327146927,0.006048062309157,0.3930301402613675,0.0296582317127924,0.0,0.8566547322168936,0.0190335253578997,0.0455601072052232,0.0924831589287401,0.047295192027897,0.010122882129478,0.0348441062111555,0.4879277941442063,0.1914642993200142,COc1cc(OC)nc(NC(=O)Oc2ccccc2)n1,3,1.643799918,6250.999994748918
1513,0.4422700249358817,0.7078823108695371,0.0104119242265286,0.2839664529602711,0.4054191322684403,0.0235816948864559,0.0082641848504637,0.0127756549743119,0.3417108860957926,0.4121833680347869,0.0773713700616424,1.0,0.4594845966091582,0.3596653395409724,0.1169609309652168,0.9617403617423222,0.0,0.413980402210899,0.0094466694204486,0.0265811120099755,0.856519682105174,0.0,0.0122579046200057,0.0541074582151153,0.0016118986404967,0.0,0.0348392836452321,0.4879543222309356,0.0,C=CC(=O)OCCCCCCCC(C)C,3,1.326974069,10000.999989805754
1514,0.4401190299722557,0.7717891820518029,0.00730814149132,0.225589158430627,0.5100175731526597,0.023439002723562,0.2095122159326854,0.0134201716986649,0.3542272509771587,0.3905083900826143,9.134120781371808e-05,1.0,0.6583620559859821,0.357458252647276,0.5491432256528292,0.9491866398055576,0.0,0.3853911297135423,0.0066306280418814,0.0391341227807412,0.8537795378386062,0.0371647165238033,0.0718224485808381,0.0806220958708,0.2477120953088342,0.0068017291166199,0.5909751494517552,0.4881889869358704,0.0,Brc1c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,3,2.001354486,10000.999997827104
1515,0.4403142729056146,0.7131247536536233,0.0135750905599873,0.283070097139069,0.417960245332947,0.035158504085343,0.0109582288428875,0.0324397864545652,0.6463821010441841,0.3510195468127692,0.0275796855209143,1.0,0.5348602682304017,0.3572363044319718,0.1967234947491724,0.9499630596299228,0.0,0.3831971254772723,0.0123165891417179,0.0280895348853616,0.8538106897725642,0.0362618862146947,0.0192880378543063,0.1522888139167155,0.0215683802248714,0.0260915244672207,0.0347729504182367,0.4881902956583166,0.0,c1cc(OCC2CO2)ccc1CC1CO1,2,1.681917714,4289.99999596788
1516,0.5761884517969438,0.755188438820794,0.0186464498505512,0.2718743150562331,0.4061083837358934,0.0237243870493498,0.0659686460067059,0.0425901608905065,0.3488937985370066,0.4322979117970275,0.018287615565054,1.0,0.8767861343593732,0.3638096579511362,0.4081699936502898,0.9827193244587874,0.0242129148341244,0.5705516256171621,0.016917799608484,0.2060802510343153,0.8558443099186,0.0972125566481107,0.0632683494326293,0.0134256379738498,0.0435212632934126,0.0518086773727311,0.2040285906579096,0.4879702471603929,0.3781685466833884,O=C1N(Cl)C2C(N1Cl)N(Cl)C(=O)N2Cl,2,2.114561335,2150.000001622487
1517,0.5736930822831676,0.7416926097035555,0.0195292860112037,0.3358722667123032,0.4370868541422441,0.0244962839219488,0.0113864321584652,0.0181952695447856,0.3491557960525298,0.3712204704139432,9.134120781371808e-05,1.0,0.5689112254311857,0.3570099303694831,0.2342149575363121,0.9488332441507168,0.0,0.5350125301251858,0.0177187909699897,0.079509350596697,0.8556470980488976,0.0188451146673621,0.0180939660963705,0.1794447778928274,0.0654095241471157,0.0122172715355769,0.0348063218900235,0.4880126030093047,0.0694415900420649,CNc1ccc(C(=O)c2ccccc2)cc1O,2,1.812460691,3499.99999969312
1518,0.4401397054381759,0.7520097611337451,0.0099210198143272,0.2487509996319242,0.3891128982769263,0.023439002723562,0.0090987929020742,0.024744208647761,0.7043035497327931,0.3221969879321001,0.0550680298340149,1.0,0.5163339811206057,0.3601715219799097,0.1900615128184775,0.96434063829962,0.0,0.5095647989687314,0.0090012751207772,0.0,0.8536709010504105,0.2451317677918564,0.0133767410660189,0.1043724112209101,0.2107316604915282,0.2744922039787691,0.0347633012410175,0.4881935376783184,0.0,C1C2OC2C2C1C1CC2C2OC12,1,2.8931644380000003,209.99999979061283
1519,0.9956246854576764,0.939856000704596,0.0093232249252756,0.0296910661162766,0.3179238230503187,0.0216780033268344,0.1357398056943681,0.0380026278373862,0.350255251607485,0.4547090506264958,9.134120781371808e-05,0.8321451259970353,0.7277624761140041,0.3670312665713718,0.119025706877719,0.8702865229677684,0.0076965611880408,0.5614384981404061,0.0119825434169644,0.0,0.994887104766638,0.0,0.0312514353612656,0.0575866960708789,0.0166257686866178,0.0,0.1650838023930882,0.4132904807176332,0.2718237193157358,CN(C)P(=O)(F)N(C)C,0,5.101513259,1.2199999998006623
1520,0.573670923836646,0.7728060489450138,0.0526059502365446,0.2183178173457889,0.4724981730763544,0.0616266582411716,0.4201126194212812,0.0470198756966453,0.3472227355468958,0.4330746605936598,0.0090982735100735,1.0,0.7979725157205408,0.3570587332830893,0.3191049760893722,0.8652740042357866,0.0244050328731331,0.55779704696224,0.0477290278551031,0.0442503996397877,0.8558312277103095,0.0167837217366845,0.0586201106534431,0.0548178533361924,0.2149456264441788,0.0034008645583099,0.9999738163142484,0.487907236063154,0.1112376704986042,Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(O)CO)c1I,2,2.256600929,3500.000000250662
1521,0.4423070207256443,0.9402358334935114,0.0104119242265286,0.239995338661654,0.4938355102113118,0.0235816948864559,0.0109671213235797,0.013284044807376,0.3490063621174946,0.3959376830768283,0.0978045206639859,1.0,0.4515793522485675,0.3574253174525349,0.144966829979291,0.9509201497750966,0.0,0.4059506841540707,0.0094466694204486,0.0,0.8565215818823346,0.0433160271801531,0.0119230267544592,0.2156416008826743,0.0692066715822917,0.0275809340492157,0.0348406600157819,0.4879503429735111,0.0,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12,3,1.625291868,7499.999996495177
1522,0.4408908104297107,0.7042521414019701,0.0146162829826401,0.2986144712227978,0.3660883733957653,0.0468780054471241,0.0039964759936692,0.047510637851005,0.3524254231748899,0.310467704621349,0.0195893969975152,1.0,0.521500284525078,0.3636962126959636,0.1050826256052068,0.9812460327866868,0.0,0.4908743949333096,0.0132612560837628,0.0622072743309023,0.8541204888193182,0.0,0.0253785126305629,0.0210798956867775,0.0388345480152746,0.0,0.0347965993783094,0.4881291720250339,0.0,COCCOC(C)OCCOC,2,1.737758334,3259.999996884065
1523,0.5776312895986748,0.7304756771385136,0.0250084126764187,0.2944584208099335,0.4351102690183057,0.011719501361781,0.0055430854272032,0.0417040505699742,0.3524233994626535,0.4126566024798681,0.0498729030598057,1.0,0.5898482975195597,0.3622026552341105,0.1374586067816575,0.9744359393878842,0.0,0.4093231563224679,0.022689966056644,0.0836950248833439,0.8536021810593367,0.011912857576339,0.0404289913299475,0.0277427029091172,0.0345428495674741,0.0024334605870882,0.0347572885123704,0.4882208603781258,0.3778111063383513,CCN(CC)c1nc(NC(C)C)nc(OC)n1,2,2.432041168,884.999999070875
1524,0.5736070382023606,0.5033722767928231,0.0115204180605316,0.4648774431850452,0.2013510263114029,0.0118621935246749,0.0074258727204511,0.0065424448688931,0.3416910295161873,0.3910196616696562,9.134120781371808e-05,1.0,0.6568006090729647,0.3603715961037789,0.161831950948488,0.9654703424658172,0.0,0.5651079158198269,0.0104523984842226,0.0,0.8546113526227219,0.0,0.0117447463624677,0.1893006563552707,0.1007608521160168,0.0,0.0348050225089832,0.4880209637594277,0.2318512803237978,C=CNC=O,2,1.851741309,1000.0000003477691
1525,0.5751727212628037,0.7732516505524706,0.0362912963439497,0.2849699950139668,0.5558181257162125,0.0708877768222617,0.0660276724010426,0.0422435268787434,0.3471731264221276,0.435785347651251,0.0402155468199098,1.0,0.6209590897821605,0.3566179507998011,0.2374920384937262,0.946972168511428,0.0232798059404961,0.3751295284679207,0.0329268511700579,0.1228740587673751,0.8567892978087847,0.0658383946580312,0.0494156491391269,0.3318853214685321,0.2567172764393389,0.0317340189861134,0.2040017914164325,0.4878933706570016,0.042825512694315,CCOC(=O)C(C(C)=O)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,1,3.428986805,174.99999987088137
1526,0.5956543939156005,0.7287859138770384,0.0127714325303351,0.298756155430247,0.483297953599253,0.0,0.066026091764593,0.0484041649072842,0.3548175761212613,0.346884578108014,9.134120781371808e-05,1.0,0.584164261605995,0.3570789486747937,0.2183752243209392,0.9492281458077868,0.0,0.4941920589114167,0.0115874355704818,0.1431585972764485,0.7346742849036716,0.0273101298413936,0.0341339668210067,0.1197880893323152,0.0067842240824074,0.0214916534691188,0.2040017869321803,0.5276554568181637,0.2419588584788876,Clc1ccc(N2CCN(CC=Cc3ccccc3)CC2)nn1,1,2.814115184,482.9999998114583
1527,0.995656063653746,0.7520575224809269,0.0115204180605316,0.3190765225689928,0.3617688768985178,0.0227245460207992,0.0109598185227546,0.006034055035829,0.349147963629221,0.3685109947032886,0.0095658209163945,1.0,0.6871503202913599,0.3572233313666755,0.2672528398612402,0.9499581731923278,0.0,0.5536300239512942,0.0104523984842226,0.0,0.9951925753873958,0.0413273724860053,0.0184685769941066,0.0992143083884143,0.0512502846513989,0.0195260910019553,0.0608287640320161,0.413259677369175,0.1147331115296772,O=C1Cc2cccc(F)c2N1,2,2.118681578,1149.999998750541
1528,0.5968905899964188,0.7472729356343187,0.0204121221718561,0.2966153690031925,0.4676018722014539,0.0,0.0660678794673332,0.0206793000775,0.3545076092666107,0.3694703544691814,9.134120781371808e-05,1.0,0.6583267817980005,0.3572575766982969,0.3381578611681197,0.949980341618,0.0,0.5529189656533829,0.0185197823314954,0.048677497658882,0.7375462235572837,0.0315707038590366,0.0391941619418076,0.1602935404592637,0.0768358757046633,0.0142685161913093,0.2040105780368783,0.5274262594980279,0.2578407767236782,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,2,1.976510459,3200.000003341141
1529,0.4414600483620141,0.7391798342109024,0.0052020032067143,0.340906707488442,0.2764992474443263,0.0109284999221816,0.0095818134173332,6.257541731269304e-05,0.3543473061418574,0.3360728127184068,0.0205244918101572,1.0,0.4960293228111505,0.3585338113449758,0.1710030954837686,0.956331632886679,0.0,0.3646431990492154,0.0047197428207108,0.0,0.8551892382673152,0.0103605389184842,0.0064900711360565,0.0307023477131375,0.0145070877644708,0.0148095695149779,0.0348070860738905,0.4880130910943328,0.0,Cc1ccoc1C,1,2.50573317,299.9999998520996
1530,0.4434164532467501,0.9378627260452388,0.0385439141709059,0.0307410750719705,0.4416437466397661,0.0920344942846944,0.1357304791215025,0.0408798901449196,0.3488292422858537,0.5697662096342474,0.0095658209163945,0.823693665791297,0.653395457296278,0.3592334943909122,0.1836621473084684,0.8698212744284596,0.0259880043592713,0.405908627704923,0.0384942799159497,0.0622072743309023,0.8570296103612604,0.0,0.0558816376032136,0.0537025518953995,0.017271424783737,0.0,0.1650821907718488,0.487858684678906,0.0,COC(=O)C=C(CC(=O)OC)OP(=O)(OC)OC,0,3.959172231,30.999999969458052
1531,0.4419161080898377,0.7431806903044672,0.0275817019339258,0.2761278402594628,0.5208664088470533,0.0590255832975868,0.0112947512766051,0.0244680465751673,0.3489075464612512,0.4554136982916204,0.0467216441581272,1.0,0.5381765364810316,0.3572043081717845,0.23658260618455,0.9498367465365136,0.0058740282821991,0.4198101381787735,0.0250246942404051,0.0842686046560849,0.8560894218064602,0.0478670704217654,0.0312902521303203,0.3492758201877678,0.1413290565757057,0.0286910284485591,0.0348356130524704,0.4879716201579434,0.0,O=C(CCc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O,2,1.959514802,3999.999995737355
1532,0.5734052350299039,0.7143202839410485,0.0242562204319167,0.3558729166522899,0.4144234112673308,0.011719501361781,0.0109108973885883,6.257541731269304e-05,0.3544952102289387,0.3510175377460275,9.134120781371808e-05,1.0,0.5822561727803754,0.3574214170049756,0.2249425880360874,0.9508745876429532,0.0,0.4115774074922256,0.0220075070490831,0.0497618667987381,0.8539572778451996,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0347527016521187,0.4882402457612458,0.1467837833512243,Nc1ccc(Oc2ccc(N)cc2)cc1,2,2.441214999,724.9999998222505
1533,0.5732579977780039,0.7463713659484339,0.0311249232961855,0.2980315479514535,0.4245519869440018,0.0471633897729119,0.0660272773916988,0.0189352202087238,0.3472485017005182,0.4685173741541411,0.0103079165089854,1.0,0.7160100973182258,0.3572519388788256,0.2467998223302214,0.9498725659565348,0.011973108738249,0.4144404878189538,0.0282394353549684,0.0219728006738215,0.8568962540919145,0.01366484520812,0.0360194102641122,0.1076249038163736,0.0628104440521866,0.0052359735152472,0.2040017847884144,0.4878630842335407,0.0664838248014654,CCOC(=O)c1cc(Cl)ccc1OC(N)=O,2,1.988819277,2500.0000010240446
1534,0.57404599401198,0.9380428035448616,0.0012826857222035,0.2561237215300393,0.4856759197359479,0.0,0.0115899521254041,0.0238470302253237,0.353407482964493,0.3029399266160434,0.065853480106604,1.0,0.4334238483608548,0.3568946800441371,0.1721519646036048,0.9483268774636598,0.0,0.5355924269970846,0.001163772202367,0.0479207204105504,0.7128011442765871,0.0194707514526286,0.0072806849485434,0.1464529436568605,0.0072535438822354,0.0261298989761007,0.0175027911710008,0.5355849004852158,0.0622933522641821,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,1,3.250056089,165.000000166536
1535,0.5732456338404004,0.705295326175687,0.0103010748431283,0.2740748685576326,0.3670889997460329,0.0,0.007579970796816,0.006170181927118,0.3524240071495383,0.212515369938642,0.0965032060101192,1.0,0.406529890001279,0.3605001744883659,0.0819888912247431,0.9659717680300848,0.0,0.7102789330017177,0.0093460965140712,0.0264315859727644,0.443010866465104,0.0,0.0056214378767272,0.0710576702212785,0.0048356959214902,0.0,0.0174248893535797,0.5357766172201838,0.0881776081960218,CCCCC(CC)CCC(C)N,2,2.370505485,730.0000000846566
1536,0.4422699663898446,0.9349724610008744,0.0104119242265286,0.2020027784623219,0.3818205605961625,0.0235816948864559,0.2094103247188556,0.0198214919753511,0.3490598612229339,0.4095217400691058,0.0308092855737771,1.0,0.6975517267735653,0.3609718693903045,0.2843644940764795,0.967557067045836,0.0021269069909714,0.4155743180574778,0.0094466694204486,0.0,0.8565196776128543,0.0,0.0346756158221969,0.0134256379738498,0.0345428495674741,0.0,0.5909250714071003,0.4879543809718606,0.0,CC(C)C(Br)C(=O)OCC(Br)(Br)Br,3,1.7740505480000002,7500.000004936474
1537,0.4427990316482932,0.9374244411094622,0.0264296601278726,0.0312699735426519,0.4239246146230538,0.0467002825827683,0.1357456414205232,0.0099559285874069,0.3493645640400902,0.5761666893111763,9.134120781371808e-05,0.7859415186629461,0.8120072813116386,0.3571033297466267,0.3445850410205713,0.8696086373219832,0.007764696462892,0.4723738014746363,0.0275030980047053,0.0705267133576186,0.8543036719144956,0.0154168328399009,0.0477730897764531,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193698893371,0.4881068483550741,0.0,O=P(O)(O)OC(=CCl)c1ccc(Cl)cc1Cl,0,4.368165257,12.999999994999968
1538,0.5742296897736205,0.9377176368920532,0.0129456244185355,0.2517524872432189,0.4576401835974998,0.0243535917590549,0.0110572209483499,0.0382298896824319,0.3524377960261999,0.338224985082961,0.0462540967518062,1.0,0.5147229370751136,0.3571846634947825,0.1467689129368131,0.949700160587828,0.0055595223406923,0.3751165369356242,0.0117454787090749,0.0545211208581261,0.8535876791975637,0.023337030188035,0.0189065831335825,0.1399153026723688,0.017271424783737,0.0217539019827372,0.0347607289265302,0.4881987331906204,0.06590512317011,COc1cccc(C2(O)CCCCC2CN(C)C)c1,1,3.062649595,228.00000013379398
1539,0.4399115909658733,0.7111900992872547,0.00365407074566,0.3304969750252148,0.413094601933638,0.011719501361781,0.0111298964656119,6.257541731269304e-05,0.6191249403403445,0.3066761678786274,0.0195893969975152,1.0,0.460571537607761,0.3572738843806562,0.2158984155830646,0.9501702631493132,0.0,0.5035336614052555,0.0033153140209407,0.0,0.8532403718608289,0.0126890169052664,0.0067351108887966,0.1108643067171259,0.0036267719411177,0.0139625960406593,0.0347525550739652,0.488240403588334,0.0,c1ccc(COCc2ccccc2)cc1,2,1.734596382,3653.000001197649
1540,0.4437651178058153,0.9378678110375468,0.0296799224054316,0.0307392066029136,0.524861643765984,0.0557996044339642,0.1357306272866729,0.0253081867370363,0.3489883269569897,0.5705479266093219,0.0482058353433089,0.82321876360012,0.6917803736745956,0.3565310733402213,0.231474613064529,0.8698207244997532,0.0133485723954359,0.4081648947576859,0.0304520392952712,0.1015494783141939,0.8581009817777658,0.0295157405124193,0.0636393391269742,0.1470527437361779,0.1035216651109652,0.0080127677993056,0.2040193826807634,0.4877339238848818,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCCl)OCCCCCl)ccc12,1,3.673666797,99.99999998741521
1541,0.4400442633840076,0.7463644870133137,0.00365407074566,0.3324270182984663,0.4033906426993822,0.011719501361781,0.0116813997310939,0.0072497633910528,0.3527262151467182,0.3412499582895075,9.134120781371808e-05,1.0,0.4659131556591614,0.3566949344655586,0.2298748374413108,0.9473279637698988,0.0,0.3758611742877369,0.0033153140209407,0.024338748829441,0.8535890437146383,0.0145902112202397,0.0063147451675795,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.0347571702311077,0.4882212767686779,0.0,COc1ccccc1-c1ccccc1,2,1.70907671,3599.999997682123
1542,0.5737000186128263,0.7466145142017326,0.0231833567568637,0.3223931048355768,0.4663983299093062,0.0362157852837298,0.0117825611933407,0.0316781496442265,0.3490400120742778,0.3869149516245002,9.134120781371808e-05,1.0,0.574076576929144,0.3566219536110955,0.2131255537226247,0.9469699321928564,0.0,0.3840118318218358,0.0210341049909304,0.0308318529378149,0.8556622055113946,0.0163169677066537,0.0243793594572172,0.2077485679680184,0.0688376228619024,0.0122172715355769,0.0348086007179018,0.4880049722616431,0.0581575046913594,CNC(=O)c1cc(-c2ccccc2)ccc1OCCO,2,2.002111641,2700.0000030868364
1543,0.5743193446232853,0.7363397576839338,0.0244977137314673,0.2846935492273127,0.5582887820039736,0.0354438884111308,0.0112109963434117,0.0677784119102359,0.3488960189950261,0.3757716455050456,0.0782963421855484,1.0,0.5371701396575326,0.3572355948278197,0.1595022065243275,0.9499608505119912,0.0059970441622643,0.381383879747889,0.0222266123094053,0.1383234420806718,0.855854682879861,0.0155408083777263,0.0396036524351281,0.3017842815632782,0.0673610030641441,0.0130272794573251,0.0348178735583748,0.4879708647841718,0.1161696718671358,CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1,2,2.7668346660000003,800.0000006822036
1544,0.5771563438304355,0.7371003643203207,0.0261446188562718,0.2861181539399029,0.4658373958153945,0.023439002723562,0.0114658349559292,6.257541731269304e-05,0.325078016082525,0.4304706410499711,0.0190403006249754,1.0,0.596463602876319,0.3569623587239082,0.2699530096634654,0.9486303683441918,0.0,0.4743874467098581,0.0237208383470124,0.0258894014028364,0.8541704185885233,0.0188198835219952,0.0244788331945209,0.217927873838652,0.0484772516451202,0.012091962873991,0.0347626929336741,0.4881888598555358,0.1075795360476542,CC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1,2,2.422070871,1000.0000007698294
1545,0.576400727748619,0.7439198611221027,0.0265286327916229,0.1188744072978436,0.4766334440156772,0.0235816948864559,0.1356457623153233,0.0234857872810496,0.3490393330082547,0.4669286921939407,0.0145387629168595,1.0,0.6820567915469911,0.3573619718480385,0.2650399483152257,0.8492515636352534,0.006048062309157,0.4245547790102943,0.0331567320989206,0.0428331020364347,0.8565221389517925,0.0428592405105779,0.0392691145113124,0.1597574913812669,0.0682988280251505,0.0222838928945261,0.1745016999650827,0.4879498770332143,0.1834868148513859,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,3,1.4761865159999998,10000.000008735968
1546,0.5959003488716499,0.7649336187987914,0.0145885706367901,0.2635638973754147,0.4967847831628281,0.0,0.0119587911689043,0.0397889849328651,0.3545178418829282,0.3435306774413201,0.0454203295042605,1.0,0.5223070940848068,0.3564203411117537,0.2001547741884276,0.9460344408565644,0.0,0.4667746834958183,0.0132361128571685,0.264500531736668,0.7341666201151197,0.0777119903069081,0.0277635938736154,0.3016309790915481,0.1639683612857411,0.0464741107104648,0.0187962049593143,0.5275951222501548,0.227216565959557,CN1CC(c2ccnn2C)CC2c3cccc4[nH]cc(c34)CC21,1,2.8842471960000005,399.9999996077992
1547,0.9956566261173638,0.9391343720626184,0.02546764583622,0.2501755874714737,0.5454758461512818,0.0353586364180732,0.0114396127047833,0.0355518136258228,0.3253969713431957,0.4072254149371715,0.0825761527459931,1.0,0.5671218605372026,0.3571431297573121,0.2022015272376114,0.9495533999191094,0.0166747294814978,0.5033324590291706,0.0231066252402075,0.0550633054280542,0.9951929880198552,0.0414402675748697,0.0305854033992644,0.2962295382171755,0.0426625121525102,0.0386697612489667,0.0608287932046581,0.4132594995282597,0.0808451458283366,C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,2,2.215554952,2560.000002345749
1548,0.4408748262271149,0.5142916724891691,0.0342880896296442,0.3210591183767878,0.448041941413395,0.0838656876034529,0.0039936490413261,0.0905323774076498,0.3524254231372969,0.3043131081095957,9.134120781371808e-05,1.0,0.5390690907273128,0.3639676045234363,0.1146989443606634,0.9824243906278246,0.0,0.4946742004121038,0.0311093550762378,0.0,0.8538830333746809,0.0,0.0442924442868697,0.1352291062555675,0.0160333704833553,0.0,0.034806557815782,0.4881879901186886,0.0,OCCOCCOCCOCCOCCOCCO,3,1.4507182159999998,10000.99999054714
1549,0.4427581802892402,0.9400708682195916,0.0135157069617371,0.0309749840584087,0.3507422149329908,0.0208265225705754,0.135963942409488,0.0143874741105535,0.3416561326574964,0.3770120939783451,0.0482058353433089,1.0,0.5539551042093449,0.3604396939763424,0.1335777383860565,0.8450850159575868,0.0097643157379881,0.518636631546167,0.0152727142113108,0.0236589141987518,0.8550169053355331,0.0,0.0184545236727521,0.1794447778928274,0.0654095241471157,0.0,0.1745494734016727,0.4879911015493815,0.0,C=CS(=O)(=O)CCCCCC,2,2.487,574.3881948933508
1550,0.5736094989202865,0.9396244946838884,0.0453136443714246,0.2392769876437725,0.5733173099878026,0.0833791750566417,0.0110707749523216,0.0525288002606487,0.348878879687202,0.5468998206368152,0.1026233049082344,1.0,0.569082258154195,0.3572449271928066,0.1970565037942972,0.9500397435692852,0.0402767164446594,0.4561887252054329,0.0411127673712756,0.0782103887784373,0.8576132142342107,0.1924352278575276,0.0503746819721384,0.301513301794231,0.1796051972247023,0.1458547356335816,0.0348866304673643,0.4878309876790133,0.0358153845928945,CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O,0,4.736065368,9.100000005833046
1551,0.5886715900359369,0.7431837829460549,0.0223757398206615,0.2713253610070741,0.4154975432506111,0.0118621935246749,0.0660253665240855,0.0235257764029478,0.3489163229610704,0.3987887916226514,0.0080257011527572,1.0,0.712742524374197,0.3574514772136308,0.2823775523937373,0.951093060874044,0.0112006014449907,0.5417814200775249,0.0203013595301808,0.0,0.8556533229019464,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.0106088868825269,0.2040017837063956,0.4880207042604269,0.2504154268614472,N=C1C=NN(c2ccccc2)C(=O)C1Cl,2,2.0294817590000003,2070.9999980471275
1552,0.4423185601746258,0.740093971191342,0.0220748629228607,0.2929138665843422,0.4735193760045049,0.0479352866455109,0.066069316294588,0.0174293772923597,0.347290450850209,0.4488118143750366,0.0193148488112453,1.0,0.6476066023612945,0.3574405794534429,0.2818212003357649,0.9507030146985226,0.0119837555257806,0.3948772441768696,0.0200283759271564,0.0219728006738215,0.8557027737559245,0.0265535310873126,0.036473340441799,0.1902313065374404,0.0731219213435424,0.0112819549522427,0.2040105792912573,0.4879274874113231,0.0,CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O,2,2.764255787,563.0000000695953
1553,0.4422965334527389,0.7069586131441573,0.0140659949721886,0.3199564855640355,0.3318543912398896,0.0353011962482369,0.0052768023198298,0.0261332512556642,0.3473368216284626,0.3919887854422293,0.029998971518738,1.0,0.5249311953998944,0.3624938141312454,0.1192457734740852,0.9756475159139234,0.0,0.4128824009391955,0.0127619834413893,0.0591931720508128,0.8565322395566608,0.0,0.0185438821854231,0.0140969758704467,0.0140064392381388,0.0,0.0348413388079733,0.4879393299087315,0.0,CCCOCCOC(C)=O,3,1.1891983190000002,9456.000008414167
1554,0.4432385919428603,0.7504507798559908,0.0503572913161384,0.3221195226753918,0.4797644267038228,0.0961559576168096,0.0113335281450548,0.0478815216661812,0.3416871973780629,0.444761911473794,9.134120781371808e-05,1.0,0.603449119259999,0.3569073305582996,0.2523359930526698,0.9483148933872086,0.0292223875144293,0.4163489016190029,0.0456888346114473,0.0265811120099755,0.8570308858059116,0.0103605389184842,0.047561363992757,0.1591804711239651,0.0963777602925205,0.0052359735152472,0.0348939854867766,0.487863153855046,0.0,C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1C(=O)O,2,1.985101131,3189.9999988019545
1555,0.5743309456006298,0.7404878302376559,0.0140857895049387,0.2981320791975086,0.5204695068327736,0.0118621935246749,0.0660275779450484,0.044067282195707,0.3491445560840087,0.3437383179788534,0.0190403006249754,1.0,0.5837004784053299,0.3568956060302718,0.2165414933335824,0.9483654143063226,0.0,0.4759954509139065,0.0127799428889567,0.2429827996343699,0.8556429823339526,0.0480956428310744,0.0333809188010757,0.2549092839119911,0.0384218177954503,0.0289664506554546,0.204001788809371,0.4880206496951146,0.1508636100023592,O=C1CCc2cc(C=CCN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1,2,2.882987614,500.00000037308297
1556,0.4400426251993059,0.494889799727604,0.00365407074566,0.469304230739961,0.1572283478293697,0.011719501361781,0.0074206179925272,0.0072497633910528,0.3417001880200047,0.3184439596499225,9.134120781371808e-05,1.0,0.5048191033865701,0.3604081927768859,0.1143505040082547,0.965384192477638,0.0,0.3687200256414554,0.0033153140209407,0.0,0.85334685130188,0.0,0.0059153819088124,0.0307370380080616,,0.0,0.0347571306465056,0.488221335209794,0.0,C=COC,2,1.073830528,4899.999996203649
1557,0.5755045347743055,0.7377405593913002,0.0169639145667966,0.2892961510650754,0.484867950062843,0.023439002723562,0.0110906810021301,0.0263808968188468,0.3527242551992451,0.3693997602302083,0.0185727532186544,1.0,0.5657833178957312,0.3572352996636404,0.2056784835531165,0.949955287902985,0.0,0.3750791320710787,0.0153912465652556,0.0816021877400204,0.8538339693507969,0.0209347196728729,0.0267568988830418,0.2270367500734035,0.0562755487149115,0.0216308618717268,0.0347648976243217,0.4881801204303234,0.1158561530579885,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1,2,2.47183424,1000.0000003482254
1558,0.5959029119394057,0.9349818978471538,0.0296680456857815,0.2704749898725584,0.5426767755054865,0.0472699035019176,0.0112514449779451,0.0279280677788353,0.3490969676839607,0.4203643140821091,0.0589715070170204,1.0,0.5951862634141453,0.3570967875035148,0.206360989925309,0.949284831619994,0.0055595223406923,0.4157305493357772,0.0269176200140083,0.0308318529378149,0.8566681479542758,0.0519243031754663,0.0464013156051884,0.2105266940111722,0.067051759672184,0.0292730655803121,0.0348446867457205,0.4877171091763677,0.1243755685773449,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,1,3.102350254,333.0000002909957
1559,0.5770043741442541,0.7490440425430508,0.0310299095389853,0.2890692303159763,0.4649822113662594,0.0244962839219488,0.0107099600807145,0.0216496386200338,0.3253628391880712,0.4137312170859923,9.134120781371808e-05,1.0,0.6258663940087307,0.3574501488325409,0.2503147255554191,0.9510904515275744,0.0174684109568455,0.449925449527009,0.0281532300066449,0.0579415382563476,0.8556449264790993,0.0217613412925342,0.0312313197896056,0.1620195239160489,0.0701041921780055,0.0210308892705073,0.0348063528785573,0.4880124790718048,0.1830453837369897,Cn1cccc1C(=O)C(C#N)/C(O)=N/c1ccccc1,2,2.397189991,1070.9999988670606
1560,0.5769770326631611,0.9368645017039742,0.0107009244046794,0.2591277647006478,0.51388322880426,0.0,0.0126084521110185,0.0248638098914518,0.3254011348988166,0.3381394622441068,0.0758871788764607,1.0,0.4590327362956648,0.3558345550081567,0.1794195330128242,0.9431449714261344,0.0053748415262029,0.5034955730474419,0.0097088773549325,0.0,0.7231024504401546,0.02720462478391,0.0131533054978499,0.2335882416752579,0.0349164124699611,0.0284891197810459,0.017782976086702,0.5348755712079847,0.0952255970069114,CC(C)=CCC(C#N)(CCN1CCCCC1)c1cccc2ccccc12,1,2.937665808,399.99999980307956
1561,0.581575782594989,0.93786328073938,0.024386864348067,0.019983515541753,0.4346052110658003,0.0345652543005936,0.1429330367820126,0.018455647545022,0.3472873262406403,0.4363302493149619,0.0103079165089854,0.8906908012728632,0.8353526313681421,0.3574364302276573,0.2574274744027302,0.826603213745135,0.0113303481514816,0.4282367449849662,0.0371760564645031,0.1111382613381689,0.9952012049106936,0.01366484520812,0.0499100178736099,0.0785568739208263,0.0239506741958061,0.0052359735152472,0.2040017892806827,0.4852863881187562,0.074110570070886,CCP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.109099989,22.999999982978476
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1586,0.5884733490776488,0.7303639171541231,0.044739602921673,0.3159518803318262,0.4637906409577766,0.0349714871712776,0.0089348193851409,0.055326430440524,0.3472970732283582,0.5108557105485675,9.134120781371808e-05,1.0,0.7043031892349702,0.359125900310071,0.1985169287811956,0.9592989051024676,0.0048868076169572,0.4417331126606467,0.0405919433918212,0.1145268778211588,0.9952015695161972,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0201448497872134,0.0349620163079268,0.4852844660365066,0.319441619009143,O=C(CN1CCNCC1)NN=Cc1ccc([N+](=O)[O-])o1,1,2.972005247,299.999999689591
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1588,0.581576087981359,0.9378652092969166,0.0280409350937271,0.0212423675422428,0.4542294853193297,0.0457574845886798,0.1429066445678649,0.0183970731864513,0.3472831195954188,0.469277347382068,0.0307410671113289,0.8702609290345629,0.7332884465835902,0.3571946803755649,0.2076520528840157,0.826988828394266,0.0115556003608853,0.4480045901802396,0.0404913704854438,0.1025297584648144,0.9952014131339862,0.01366484520812,0.0510426211381078,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.1748346638513677,0.4852853515748698,0.0662742083565095,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(C)c1,0,4.484715424,10.000000000286965
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1595,0.5818423315865122,0.7572220472583944,0.0512163740374908,0.3223495438486399,0.424848565359897,0.036223780973517,0.0111997503517201,0.0159878580114019,0.346850842070009,0.4763054866380726,0.0103079165089854,1.0,0.7459190277032359,0.3569847524005008,0.2610754562991542,0.9488194323765364,0.0269274320848353,0.5244412313423872,0.0464682746358721,0.0508776311414073,0.9953575363327104,0.0133433494875158,0.0474626188965941,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.0349796310546851,0.4852275402293253,0.2244119713613493,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.57433999,599.9999994536256
1596,0.5741191442398834,0.7429790095408929,0.0060452503018666,0.2863038563737511,0.4595428125283894,0.0,0.0113731515153261,0.0314798062343212,0.6191976204358205,0.3071230634718558,0.0090066018551187,1.0,0.481660402953753,0.3570351130946087,0.192018444687307,0.9490256898328592,0.0,0.5506696145737591,0.0054848152870817,0.1145268778211588,0.7121056923888276,0.0155408083777263,0.0141267527503442,0.2014035829446618,0.0345428495674741,0.0261298989761007,0.0175073939772727,0.5355635971901719,0.1399525732610134,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,2,2.703052235,500.000000376293
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1598,0.4403908329173833,0.9378663007955008,0.00730814149132,0.0157046155270569,0.4906611204591771,0.0223844605761725,0.1437064351955495,0.0134201716986649,0.3516282227134624,0.3765773825592176,0.0282712311306783,0.8901678249827494,0.6652151865255221,0.3570405537381966,0.2398759545331208,0.8234989145533601,0.0056513233957859,0.5303155035750322,0.0307681255724573,0.0219728006738215,0.8535577457274071,0.0167359490870049,0.0390016465903798,0.1895652896940796,0.0391923478606474,0.0130272794573251,0.2040017937191746,0.4882729449243944,0.0,CCOP(=S)(OCC)SC(c1ccccc1)c1ccc(Cl)cc1,3,1.587605465,9999.999992104695
1599,0.5815883092944298,0.7463051538900275,0.0337021714602426,0.3052041824969986,0.4975893314723035,0.024042987249096,0.0110513171272409,0.0160491858514079,0.3472778273463889,0.4283239009073894,0.0576803150518898,1.0,0.6089987490459782,0.3571854132741253,0.202657393443924,0.9498316496914516,0.0048868076169572,0.5244416011373179,0.030577755428243,0.1839568714660399,0.9952015118855057,0.0182573660289723,0.0374895324074437,0.2055922805052611,0.0491289163391381,0.0106436637087767,0.0349598520801616,0.4852871560070444,0.158550303836795,CCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.515057451,99.99999991627261
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1603,0.1346436980994754,0.725912879408718,0.0,0.2648903224510947,0.3250882525952105,0.0,0.0098490212330963,6.257541731269304e-05,0.6275518705334543,0.2550981872769618,0.0285147803335563,1.0,0.3839263861580276,0.358797106246964,0.1624618733913121,0.9576306050494096,0.0,0.6430339012255155,0.0,0.0,0.460054093109438,0.0259013472962105,0.0,0.1039524686523346,0.0145070877644708,0.036275888621973,0.0024359291872917,0.7882959411914023,0.0,C1=CCC2CC=CC2C1,2,1.54,3466.4616651830233
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1609,0.5740790417374855,0.937771541725596,0.0183416140462004,0.2598600721540158,0.5243357260727434,0.0118621935246749,0.0126081474188193,0.0308352895099682,0.347252869401247,0.3555856541871348,0.0686389859456524,1.0,0.490811866992774,0.3558351377607374,0.166743129895102,0.9431425080437936,0.0053748415262029,0.546745782190294,0.0166412241159461,0.0858951583658691,0.8556455922926497,0.0208601163312768,0.0186474196998257,0.2491567564329206,0.0502005168008792,0.0112819549522427,0.0348051986622191,0.4880205676475611,0.0872795156459489,CC(C)=CCN(CC=C(C)C)CCC(C)(C(N)=O)c1cccc2ccccc12,1,3.030360018,352.99999964237367
1610,0.5753318401365439,0.7288597091668787,0.0113224727330311,0.3181836736687222,0.4741237885307822,0.011719501361781,0.0109365424721399,0.0447220032019819,0.3524377772813519,0.3368734146674534,0.0097486974477096,1.0,0.5484900430845653,0.3572623747826111,0.1746703968208154,0.9500957083576071,0.0,0.3750843206692288,0.0102728040085486,0.1130048436844018,0.8535879731240424,0.0155408083777263,0.0271390195449185,0.1429136279829037,0.011514283189158,0.011453671630525,0.034757196332493,0.4882210922288955,0.1869262776401742,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,2,2.7453229080000003,513.0000001297137
1611,0.5958561342007587,0.937869056542216,0.021120766444308,0.0157228223849437,0.453502422682099,0.0223844605761725,0.1437062170410977,0.0222903377461576,0.3490104040649687,0.4148830149482522,0.0676432184614475,0.8871764721982531,0.7373411184504227,0.3592232246337171,0.1932587277185739,0.8235014343507422,0.0056513233957859,0.4920590988908182,0.043300228084984,0.0536485676304989,0.8557096723094277,0.0125062767852494,0.0529384127048621,0.0369467200991189,0.0083032349909804,0.0041887788121977,0.1749161553575578,0.4880011970607226,0.1388388173978463,CC(C)OP(=S)(OC(C)C)SCn1ncccc1=O,1,3.809414252,50.00000001442752
1612,0.5743307598788776,0.7404740461226569,0.0140857895049387,0.3115791097397522,0.5200934036663972,0.0118621935246749,0.0114828266927597,0.044067282195707,0.3491607128591629,0.3427990884176892,0.0285147803335563,1.0,0.5310159610983187,0.356892423086264,0.1949737082308121,0.9483489349287008,0.0,0.4758539988289865,0.0127799428889567,0.2210099989605484,0.8556429547425838,0.0417202326625536,0.0275122507670915,0.2216527901845697,0.0326556656115788,0.0299017672387887,0.034805169438382,0.4880206477163261,0.1507656951966621,O=C1CCc2cc(C=CCCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.859125082,500.00000005410214
1613,0.575514262516547,0.7375606762562407,0.0133098438211365,0.2893053521941919,0.4271321982919657,0.011719501361781,0.010944951463311,0.0258725069857828,0.3527086395345773,0.3366577586020077,0.0287893285198262,1.0,0.5479554630001725,0.3572462532329417,0.1702688705452812,0.9500430236396468,0.0,0.5074889961804259,0.0120759325443149,0.0575352231382156,0.8533599174671866,0.0145902112202397,0.0200907059289082,0.127501137882383,0.0345428495674741,0.0140060936454184,0.0347525888842174,0.4882403016549824,0.157576419080125,CCCOC(C1=NCCN1)c1ccccc1,1,2.7949856910000004,350.0000002892096
1614,0.5747125918275546,0.7423262193289164,0.005103030542964,0.3318654724409969,0.3432561118085586,0.0,0.0119165687493427,0.0051008047451051,0.6232689018560732,0.3373697539747977,9.134120781371808e-05,1.0,0.4883884173433666,0.3563352242823126,0.2620664922052637,0.9456590971008804,0.0,0.5311656212415732,0.0046299455828738,0.0542193706370654,0.7136379151768214,0.0207210778369684,0.0067053290141216,0.1009849977868723,0.0145070877644708,0.010729178520388,0.0175673495130428,0.5354242465454453,0.1262153678681647,c1ccc2cnccc2c1,1,2.55483226,360.00000035858096
1615,0.574613074668137,0.7396453342159625,0.0128031037827352,0.2967629026809326,0.3994233036111755,0.0118621935246749,0.0660272899640743,0.0253613566513157,0.3490391651641829,0.3912782573736232,0.0103079165089854,1.0,0.6502933729760833,0.357206850362281,0.2018982473623713,0.9497383798054894,0.0,0.511525572145059,0.0116161706865896,0.1085174399488205,0.8556554905542851,0.0161929921688284,0.0248309501720536,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040017838319376,0.4880204909336917,0.1777053601830995,Cc1ccc(NC(=O)N(C)C)cc1Cl,3,1.327726652,9999.999991759993
1616,0.4394218101132763,0.7109937330178039,0.008008867950672,0.3142879414647359,0.3502365945512978,0.0126340903972739,0.0098087379413146,0.0119034857091006,0.3524019332721018,0.2670098878158728,0.0496900265284907,1.0,0.4381044047802315,0.3583752905285857,0.1178610781917557,0.9555628513757238,0.0,0.6060345705667869,0.0072663924857671,0.0,0.7110148850325356,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353065946291,0.4883122720261929,0.0,CC(C)=CCC/C(C)=C/CO,2,1.734915279,2840.000000956409
1617,0.4420826637988837,0.9361515268264912,0.0177200657178487,0.0633673675848574,0.4973694084658255,0.0428315567234548,0.1356943511569304,0.0233369026949062,0.3252458632649204,0.3840900933575797,0.0946431390735713,1.0,0.5554596350807348,0.3565896141654972,0.1804200015874276,0.8497746640126352,0.0112770790637369,0.3848933730682895,0.0229773172177223,0.0,0.8547419184249317,0.0192038120407299,0.0330115983220514,0.1591794301574883,0.0305022958324329,0.024183925747982,0.1745277468190176,0.4880833525901008,0.0,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,2,2.110254033,2718.9999973868908
1618,0.5742337464597751,0.9369410228022124,0.0657099309170806,0.2551629393645232,0.6207577323164668,0.1436631677736388,0.0085785779404223,0.1405176805990903,0.3488939503457576,0.4031075183351428,0.2270528317973029,1.0,0.5484611276316248,0.3600022453010111,0.1380715576669476,0.9633387478649904,0.0959371344944464,0.4123398099281596,0.0596181821447171,0.1632929622320866,0.8568133035181278,0.0967010374885707,0.0824058944567981,0.1878270325478555,0.5123317562228806,0.069560131763545,0.034889016572065,0.4878913441065307,0.0262371000715441,CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O,3,2.011,6706.641721173836
1619,0.441398230294437,0.9402347716774978,0.0067578534808685,0.2445926075810482,0.4176879051139016,0.0118621935246749,0.0105727996408561,0.0059087712177403,0.34910836908919,0.3122965674123782,0.0701231771308342,1.0,0.4353841900332044,0.3581036740887422,0.1384816469775591,0.95421045202019,0.0,0.521665212825086,0.0061313553995079,0.0539789362881981,0.8556388411974456,0.0894345564941895,0.0058898544870832,0.0676609755660857,0.0512502846513989,0.0641842925259534,0.0348050466373017,0.4880211687558567,0.0,CC1C(C)(C)C2=CCCC(=O)C2C1(C)C,2,1.852012545,2900.9999967688927
1620,0.6027236701619045,0.9409942799163468,0.0821829410716759,0.0322133790746889,0.5982628073565238,0.081854973360758,0.1359168701132809,0.0346949250697077,0.3455204503940943,0.4561033901418697,0.0073150520623366,1.0,0.6939284150764954,0.3559383301358911,0.2849679144351342,0.8461920827780706,0.0265342223587658,0.5323934133467498,0.0775740378225965,0.0265388823119662,0.8557428444763946,0.060694842927619,0.0804609613432328,0.4606006083282552,0.2030736007178143,0.0263969085447315,0.1745517035023755,0.4878459508073252,0.1493116894324039,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1,3,1.766058461,10000.999994807571
1621,0.574202735157501,0.710341218561989,0.0095251291593261,0.2699795786724865,0.4249563039930407,0.0,0.135864513367963,0.0174458744029545,0.3491632024447131,0.3060633148862426,0.1126666595882326,1.0,0.51372173331367,0.3607884679777666,0.1349152214461466,0.8453299224213332,0.0,0.620143455140707,0.0201684596181821,0.0528631719455289,0.5900892579234646,0.0126890169052664,0.0193151446763187,0.1181086557351238,0.017271424783737,0.0444287085449339,0.1745121571301727,0.5356360662891522,0.1579343281353899,S=C(NC1CCCCC1)NC1CCCCC1,1,2.681993363,499.9999997969633
1622,0.5746716710113866,0.9361497678651148,0.002565371444407,0.2373273436065631,0.4931045326328909,0.0,0.0665652962185479,0.0233612762728131,0.3530980721788885,0.3636942260999098,0.0147856943966936,1.0,0.6538220533659572,0.3574481029148381,0.3111425565080118,0.9509288330707848,0.0098844765729042,0.4898437796869971,0.0023275444047341,0.1509709070569607,0.7139597704451156,0.057318214470613,0.0437061030800122,0.1992663338991277,0.0411728560610841,0.0309414675288811,0.2040426493670183,0.5355292054607711,0.1230926354207551,Clc1cccc(N2CCN(c3cccc(Cl)c3)C2C(Cl)(Cl)Cl)c1,3,1.409255594,16000.000008385136
1623,0.5761577400979523,0.7408788951137154,0.02182149290366,0.2746992934087284,0.4592477478849562,0.0244962839219488,0.0114277422010012,0.0209140110238597,0.3473796078212725,0.4218316695069768,0.0381721365734523,1.0,0.589217502468781,0.3568540699916638,0.2143218055854772,0.9481062569501978,0.0059250464290919,0.4697790946402881,0.0197984949982938,0.0828510900923551,0.8556594792154458,0.0297821439408476,0.0252824741054559,0.2107019354590277,0.0562755487149115,0.0222669784574719,0.0348385972677314,0.4879527686059332,0.1377255009042115,O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2,2,2.109031925,1993.9999977570758
1624,0.3445545809147707,0.9664744966637824,0.0,0.19931896903223,0.3746450448109192,0.0,0.2093882269155216,0.0104246458010129,0.3537036897821403,0.3241773396612177,0.0436402731379958,1.0,0.7020666783199382,0.3608074386688304,0.414806951168964,0.9649117341037646,0.0037553883492497,0.7032399795874325,0.0,0.0,0.5898065410089458,0.0233112125665894,0.0341593758122922,,,0.0096190975643118,0.5909327030334066,0.7913857959629813,0.0,ClC1(Br)CCCC(Br)(Br)C1(Br)Br,2,2.011221007,4999.999997832016
1625,0.5740525822492735,0.727225833285959,0.0080405392030721,0.2921892640407719,0.3527299013767238,0.0118621935246749,0.0660244050672159,0.0301633006862846,0.3415600831135747,0.3586656346362728,9.134120781371808e-05,1.0,0.6272600008520541,0.3596794769672501,0.1792831901772743,0.961999134246516,0.0,0.505193018528864,0.0072951276018749,0.0572634389105794,0.8556505657894722,0.0,0.0185057997025075,0.0315205361113181,,0.0,0.2040017816768898,0.4880208576977551,0.1214320355426112,C=CCN(CC=C)C(=O)CCl,2,2.39455924,700.0000007215685
1626,0.573147117005169,0.937643833067397,0.0176092163344484,0.0212056843427147,0.4124261175687196,0.0223844605761725,0.1429125774289119,0.0072497633910528,0.3503490718455834,0.4248316368906831,9.134120781371808e-05,0.8714671923685828,0.9219475141037514,0.3574549057310822,0.3351169284719565,0.8269966713519651,0.0065931490940592,0.4407494228476171,0.0310267416174278,0.0576425194774174,0.8537758757067139,0.0181055276248427,0.0487668316177634,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040193947361469,0.4882567288646241,0.0711923352812027,COP(N)(=S)Oc1cc(Cl)c(Cl)cc1Cl,2,2.64138628,699.9999992210459
1627,0.4409424154642474,0.9358639788287078,0.0219244244739602,0.264175563353107,0.5101342071310226,0.0690922541208429,0.3192155330279262,0.0503616638636858,0.3538194159146928,0.6210651041767965,0.1722792650798887,1.0,0.568650465293817,0.3271351149287628,0.1428615174271386,0.5151549000566807,0.0200933821618694,0.4768886673754327,0.0198918841256442,0.0801101106012021,0.8553470960468107,0.0384076240814599,0.0545904755638146,0.0321230090738536,0.0070032196190694,0.008550308946055,0.0348280692060924,0.488174573078515,0.0,CC1CC(C)(C)OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)O1,2,1.89401389,4723.999999294637
1628,0.5736004519919751,0.9349749375142186,0.0324432391773392,0.26892698159788,0.4816424449689626,0.0496217725536028,0.0112591964648786,0.0529541479537712,0.3530304393424257,0.3442935309178515,0.0848839884899845,1.0,0.5507405973175522,0.3569944962672084,0.1494551195349162,0.9487764837008552,0.0181761272900659,0.3833231900021575,0.0294355345629568,0.1333809905456933,0.8536016296595272,0.028730321180608,0.0308104647660698,0.1962026182953877,0.0822515098093409,0.0143049456707405,0.0347702021072098,0.4882033841976567,0.0551029680680266,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,3,1.766252862,5299.999996109398
1629,0.4422700299135229,0.7281728238139922,0.0104119242265286,0.3162300862158932,0.397764698654709,0.0235816948864559,0.0109505250545651,0.0127756549743119,0.3470690584684116,0.4120076772227685,0.0197823962175663,1.0,0.5049650571239144,0.3572504126260785,0.1933714693909945,0.950065038000394,0.0,0.4146100649719857,0.0094466694204486,0.0524705134128119,0.8565237793019151,0.0063445084526332,0.0123224836475134,0.0795086175865266,0.0160333704833553,0.0069812980203296,0.0348392809064203,0.4879543369062695,0.0,C=C(C)C(=O)OCCc1ccccc1,3,1.40424514,7499.999993308303
1630,0.5760724953642271,0.7291706099320497,0.0237217680476652,0.1184696918303225,0.3863791859318919,0.0355504021401366,0.1356451211789962,0.03061911245006,0.349025328272488,0.4818529092394078,0.0287893285198262,1.0,0.7274672388375905,0.3618073467891271,0.1824999920628621,0.8493927579722288,0.006048062309157,0.5161633742822103,0.0306100824338643,0.0308318529378149,0.856855511631966,0.0176865462444915,0.038496625569105,0.0320280385394103,0.0190096627068851,0.0256424817916415,0.1745016954916414,0.4876695559398269,0.1854692591148727,CCC1OCS/C1=N\OC(=O)NC,0,3.93,23.997400049395377
1631,0.6090071777656021,0.7399026828788114,0.0301629090045329,0.1180081787733879,0.4323567885166954,0.0126340903972739,0.1356450744495363,0.0440453118192335,0.3524348799636875,0.3200439931497002,0.0576196423803269,1.0,0.6557251407434003,0.3619591414979523,0.158058085518251,0.8493956519593945,0.0,0.5361213797138642,0.0364540866722939,0.085352973795941,0.746751408590304,0.0176865462444915,0.0460825953725185,0.0522523665582967,0.0024178479607451,0.0061562224411596,0.1745016956460522,0.4883116227365833,0.3721190018876264,CC/N=C(\O)CCCSCc1nnnn1CC,2,2.7115761060000003,500.00000002572995
1632,0.44225409860868,0.9379844804391564,0.0147667214315406,0.2568697822035047,0.4482775402033975,0.0244962839219488,0.0125715990139986,0.0112589689847476,0.3473393428513646,0.4056175157714711,0.0474637397507181,1.0,0.4877382663668489,0.3558366509763061,0.1977847448210174,0.9431490203039248,0.0112998879552949,0.5595330321545247,0.013397747885275,0.0,0.8556591223122301,0.0208601163312768,0.0113232804785439,0.1830060207461598,0.0456588129002588,0.0112819549522427,0.0348385817180474,0.4879529297455177,0.0,CCC(CC)(C(=O)O)c1cccc2ccccc12,2,2.35096192,1080.0000008759948
1633,0.9956572233884312,0.938457786472846,0.0767671569112611,0.2484688744164464,0.6334962547450065,0.16807419970253,0.0086958508552076,0.1550471998997072,0.3488911387790074,0.4047114852019559,0.2728479504538773,1.0,0.569222031849626,0.3599418539203851,0.135516038399604,0.963002294230088,0.1188607959383195,0.4161431679931771,0.0696503295558628,0.1654930957146118,0.9951940247945776,0.0347119811141444,0.093099830354811,0.1586635161347166,0.3612184444761484,0.0130272794573251,0.0608288371620066,0.4132590826487938,0.0242180441895746,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)(F)C(=O)C(C)C(O)C1(C)O,3,1.87617568,9999.999991697114
1634,0.5752494748790788,0.7301463332564524,0.0163027771729448,0.345733884656205,0.3397011527746409,0.0357957728587655,0.0096644159416386,0.0112589689847476,0.3473598246578392,0.4716885343739481,9.134120781371808e-05,1.0,0.6366369141716723,0.3583417594274703,0.2087168624494007,0.9555398543207856,0.0059250464290919,0.5895317616426663,0.0147914010165047,0.0265388823119662,0.8556585931525467,0.0115556796277628,0.0182933017311669,0.0508803414741729,0.0145070877644708,0.0060459814369954,0.034838549115419,0.4879529703911346,0.131153908023408,C[n+]1cccc(C(=O)O)c1,3,1.44128146,5000.999999366474
1635,0.4428600797269242,0.9378634650380426,0.0177200657178487,0.0307410085719469,0.4165441501727763,0.0448711045117825,0.1357304850630417,0.014436951364793,0.3513630509534871,0.5696956867676509,0.0095658209163945,0.8417724288840263,0.7047929884807459,0.3582506527922338,0.2215623153513062,0.8698214647394585,0.007764696462892,0.4654548014436747,0.0196009410750525,0.1139860771365751,0.8551057041966008,0.0892950350700911,0.0380814461936749,0.075946877224519,0.0690856991349482,0.0922148751732535,0.2040017860900357,0.4881026113128625,0.0,COP(=O)(OC)OC1=C(Cl)C2C=CCC12,1,3.393617228,101.24999999707673
1636,0.4413926281027889,0.9371473346708868,0.0067578534808685,0.2577157736179941,0.4488125084475992,0.0118621935246749,0.0118300576124483,0.0064171610508044,0.3418180449110331,0.3515628886280499,0.0955782338862133,1.0,0.4356222693315624,0.3565586502357587,0.155841960246278,0.9466686255682152,0.0,0.539262500276158,0.0061313553995079,0.024338748829441,0.8546123040535115,0.0316233149409177,0.0057832192888304,0.1421153404425571,0.0479013483916122,0.0113362151943665,0.0348049721105287,0.4880211969017849,0.0,CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C,2,1.882912128,3199.999999113389
1637,0.6024085893347644,0.7398390810395629,0.0237415625804152,0.2703394071486673,0.3991560167706515,0.011719501361781,0.1358645082336129,0.012417849357084,0.3473341899488762,0.3496660277768613,0.0097486974477096,1.0,0.69766370607369,0.3572605728024682,0.2237354790062702,0.845326762948874,0.0,0.3754951222479852,0.0330669348610836,0.024338748829441,0.8535892693746746,0.0103605389184842,0.0306305617741843,0.0766507481008324,0.0160333704833553,0.0060459814369954,0.1745121566243463,0.4882211616106994,0.2514742030387151,COc1ccccc1CN=NC(N)=S,3,1.4176252880000002,8000.000006824413
1638,0.5741115766624525,0.7719344084775324,0.0208119717334072,0.1124841959234485,0.5075356112896376,0.0126340903972739,0.1358742751500469,0.036641918385433,0.3490891033564952,0.4200131000760866,0.0302735197050079,1.0,0.593614993495573,0.3561876244915473,0.2032262278671291,0.8448377446957388,0.0,0.5178956029620423,0.0290260591584202,0.1468298107581588,0.8556688869968136,0.0368222825357878,0.0326216731925179,0.2638947834590848,0.1548092105636334,0.0189108503669172,0.1745125557109841,0.488012312930574,0.104132541751586,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,2,2.560822494,980.0000009047064
1639,0.5887906412713486,0.7640650098204591,0.0057997980957659,0.2981278398682071,0.5506388900046835,0.0,0.0660276970037848,0.0676240390555446,0.352425380824807,0.3552236856029307,0.0511742177136724,1.0,0.5165732815631878,0.3563437221066391,0.1661474222747391,0.9456324491219014,0.0,0.4573231537026253,0.005262118137246,0.2115115351856974,0.7275215051398385,0.0590317672450299,0.0351130838449357,0.3025141173179743,0.0822515098093409,0.0260474721642298,0.204001790660262,0.530222787531101,0.172073546754589,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(C)ccc21,2,2.658097293,999.9999989988513
1640,0.5732453501833705,0.7024466308562987,0.0103010748431283,0.2954569345962,0.1611874666934929,0.0,0.0055343618340566,0.006170181927118,0.3513009997544082,0.1970932402230162,0.0294397524574623,1.0,0.4442833859943725,0.3621896000339947,0.0583940575259331,0.9743927372903148,0.0,0.7329380072103471,0.0093460965140712,0.0,0.4427426252435384,0.0,0.0053893374173512,,,0.0,0.017424875230622,0.5357766906620071,0.2536106741608438,CC(C)N,1,2.333925091,273.9999998298576
1641,0.5752511449847268,0.7583385243032458,0.0167184623606959,0.3291664158767429,0.3405797208320749,0.0126340903972739,0.0095578614657838,0.0098415002797441,0.3490259640595279,0.4340713042940236,0.0103079165089854,1.0,0.6261547830535111,0.358393686589232,0.1902499676248324,0.9554939167918982,0.0,0.4435252648851594,0.0151685494154199,0.0844804205683139,0.8556611208535558,0.0195360195360195,0.0185050424244532,0.0379734386122595,0.0345428495674741,0.0040557676451471,0.0348069993147323,0.4880106099457432,0.1301423850782917,Cc1c(O)c(=O)ccn1C,2,1.842248606,2001.0000003003195
1642,0.4403245010482914,0.9363791990275938,0.0109622122369801,0.2526575979474652,0.5473909889695696,0.035158504085343,0.0660249003409663,0.0255345875254627,0.3524351888655214,0.3697600259641462,0.055728576460387,1.0,0.5221432683798214,0.3568895840414642,0.2126517944545864,0.9482547185130448,0.0055595223406923,0.3753357096542404,0.0099459420628221,0.1283800206768223,0.8541218047866669,0.0422818729152641,0.0255243321380946,0.3867228845843473,0.145213076251479,0.0219656453513169,0.2040017893989041,0.4881773934990128,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCCl)cc1,2,2.941490562,500.00000016853795
1643,0.5747186928987704,0.7143222819200322,0.0160652427799441,0.2885136968191163,0.4980148514547649,0.035158504085343,0.0109543672387451,0.0179500111933933,0.3548424281829117,0.3696260744707205,0.0193148488112453,1.0,0.5566600735976598,0.3574423559351649,0.2296698473669928,0.950901519000635,0.0,0.3841710171320841,0.014575887645696,0.0536485676304989,0.8541531615989987,0.0230495558237507,0.0270266178695555,0.2052124143362737,0.0321901399666966,0.0184349696508546,0.0347724501260452,0.4881888042207418,0.0525748809960181,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,3,1.631952178,7499.999993450239
1644,0.5752084316586428,0.9423328319041115,0.0394307092381084,0.0312167002455603,0.492416301009338,0.0453228064925242,0.1359128004806159,0.0362202861747339,0.3468076872179239,0.4398897265835865,0.0073150520623366,1.0,0.7214903942679681,0.3570618228742171,0.2664588514520551,0.846397153456384,0.0215288199674401,0.5302439773111265,0.0387852229665415,0.0822802870857886,0.8557269868698529,0.031132085472433,0.0513785052046429,0.1551914119755363,0.0962106536458378,0.0189045925649498,0.1745499603839128,0.4879309047575665,0.1677371154549015,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,1,3.1860000000000004,215.9190232572423
1645,0.5732479581393262,0.7555647020034526,0.0318256497555375,0.3179989136518871,0.456750242473704,0.0363584774466237,0.0115189393498974,0.0171051647851753,0.3472677570584953,0.4032247288475852,0.0095658209163945,1.0,0.5910517285854273,0.356900315100485,0.246426421491785,0.9483420018691748,0.0059250464290919,0.5353830533525314,0.0288751997988541,0.0735584310582511,0.8558275359479468,0.0188451146673621,0.0231646421473683,0.2169255541211524,0.0962106536458378,0.0122172715355769,0.0348431050810651,0.4879126399810375,0.0587572712899089,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,1,2.914244493,311.0000001878257
1646,0.5760722902020079,0.935206733470108,0.0200676973020051,0.1130727366055296,0.3999457452389551,0.0238309007783555,0.1357761596766108,0.0278756838022882,0.3490082770983811,0.4818325468788076,0.0445068053643114,1.0,0.7139957427097068,0.3622658562830415,0.1895428633791796,0.8479181860356954,0.006048062309157,0.545496172078681,0.0363822488820243,0.0308318529378149,0.8568393009940021,0.0411818340187519,0.0382524342629406,0.5389675733477283,0.0190096627068851,0.1624456717869424,0.1745148538363615,0.4876759106784591,0.1718953752174242,CNC(=O)O/N=C1/SC(C)(C)SC1C,0,5.3610000000000015,1.0206046555071788
1647,0.4414131156848639,0.9579141503962916,0.0147667214315406,0.2378002618581358,0.4879301783496206,0.0244962839219488,0.009746146011027,0.0167329018434002,0.3491050252189087,0.2957127302229949,0.1242762211982258,1.0,0.4497614344806672,0.3588684516068436,0.1371214646665079,0.9579591231470234,0.0055595223406923,0.520276602854663,0.013397747885275,0.0561790697707233,0.8556377436685516,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0906678572055216,0.0348063299284179,0.488012608492796,0.0,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,2,2.0064289580000003,3000.0000003461832
1648,0.573602609368032,0.7580727983847754,0.0275381539618757,0.2950919008434513,0.4565075183320926,0.0371303743192227,0.0660274147667836,0.0164210811358595,0.3473208205699853,0.4273469111415369,0.0103079165089854,1.0,0.6599802314172856,0.3571802146605288,0.2618184878984246,0.9496066774292452,0.0059250464290919,0.5864284112892151,0.0249851834557568,0.024880933399369,0.8556595504003739,0.0275154693858403,0.029896283410484,0.1653415273959114,0.1143105916217704,0.0105804675147421,0.2040017858599519,0.4879408000307048,0.0679477066371064,Cc1c(Nc2ccccc2C(=O)O)ccc(O)c1Cl,2,2.176649916,1848.9999988900595
1649,0.595690732385455,0.7462957600565727,0.0252697005087194,0.1127404978689409,0.4037502730757772,0.0,0.1358731168908317,0.0103709377474063,0.3526839732087343,0.3596363061938998,0.0103079165089854,1.0,0.6541878987835226,0.3570274893026226,0.2407342183242057,0.8451377337141931,0.0,0.5838921851801093,0.0330705267505971,0.024338748829441,0.734582633088381,0.0307945445301092,0.03224759931168,0.0776942151755383,0.0456588129002588,0.0193745940004756,0.1745125497549821,0.5276541637657975,0.3425952510218294,Cc1ccccc1-c1nnc(NN)s1,1,3.235263244,120.00000008826773
1650,0.5740448961649041,0.9363676408376044,0.0190027514400522,0.2688148062383413,0.4724527682353625,0.047020697610018,0.0106889761369777,0.0565965042043514,0.3491106062006288,0.4383885110168721,0.0287893285198262,1.0,0.5683439865699961,0.3574630758699556,0.1664386558457019,0.9510656155726506,0.0055595223406923,0.3954529407000609,0.0172410696646971,0.0858951583658691,0.8565789925249494,0.0126890169052664,0.0330288290419572,0.0699781678663484,0.0048356959214902,0.0169158592662294,0.034844072753222,0.4879282994597218,0.0654448075994539,CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1,3,1.568680157,7919.999992426485
1651,0.5732448906654255,0.705126442438604,0.0139551455887883,0.2753895184692079,0.3811716553248035,0.011719501361781,0.0072370417221094,0.0200361680415343,0.3524254231709666,0.2461743179072123,0.0678968903530615,1.0,0.4642463929347135,0.360771495586991,0.0874781363182539,0.9672668403210428,0.0,0.4934295348330468,0.0126614105350119,0.0578070073658518,0.8532392892837912,0.0,0.0122690911546029,0.0494807490801365,0.011514283189158,0.0,0.0347525505069011,0.48824037369086,0.0821428649126467,CCCCC(CC)COCCCN,2,2.506931823,583.0000003873215
1652,0.5751404289818527,0.7081892430821497,0.023302123953364,0.2677962689117653,0.4564334360252867,0.0237243870493498,0.0081941870492239,0.0245700281684067,0.3411460880175352,0.3593092863333675,0.1031921798796517,1.0,0.5602761070649227,0.3600248856015577,0.1621545941509102,0.9636568847065848,0.0,0.5535822221375983,0.0211418616763348,0.0,0.855874852824538,0.0207210778369684,0.024487400691387,0.1982620245150264,0.0222338363809502,0.036275888621973,0.0348152290931298,0.4879687195438849,0.1293308698677191,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,3,1.532903223,7691.000006274864
1653,0.5769732631233231,0.9363735954473325,0.0264771670064728,0.2099356409934278,0.2960039896622891,0.0118621935246749,0.2092862515243315,0.0093027786198166,0.3253821937447743,0.4140389232000498,0.0048626902933282,1.0,0.8753986084830683,0.3621879023678221,0.4077666481466783,0.9723111427345216,0.0090729333307162,0.5161366858321549,0.0240225570661446,0.0,0.8556443112432005,0.0,0.027872545854867,0.0064543735329626,,0.0,0.5909067966237581,0.4880207384450772,0.2621783623580093,N#CC(Br)(Br)C(N)=O,1,3.068661949,206.49999981649393
1654,0.439427849106673,0.7541470181596398,0.008008867950672,0.2881732263093104,0.3575809971143406,0.0126340903972739,0.0112828816763601,0.0052246875684245,0.3529005352008175,0.3304353479569563,0.0394734512273189,1.0,0.460981492267459,0.3569534803579068,0.1594635129772204,0.9485732053298616,0.0,0.5980708515044648,0.0072663924857671,0.0,0.7122069772898164,0.0154168328399009,0.0058203025280227,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0347353902566131,0.4883122256211767,0.0,Cc1c(O)cccc1C(C)C,2,2.26824563,809.9999996498224
1655,0.4422698314768452,0.7299074753727677,0.0104119242265286,0.3202525704477021,0.3806334723230264,0.0235816948864559,0.0094477029914151,0.0127756549743119,0.349106670410821,0.4113960101788743,0.0496900265284907,1.0,0.4835546276133731,0.3586007711607225,0.1379731622325373,0.956580669337003,0.0,0.4145876265442585,0.0094466694204486,0.0243809785274503,0.8565235392652064,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392752539858,0.4879543503098823,0.0,CC=C(C)C(=O)OCCC=CCC,3,1.385637251,7499.9999995694825
1656,0.4394267205582651,0.7060793893070243,0.008008867950672,0.2699953298515319,0.1611874666934929,0.0126340903972739,0.1358646722633079,0.0103302915141737,0.3456152977630563,0.3151851902560621,0.0103079165089854,1.0,0.6819447711684015,0.3637013280637574,0.2012711326295737,0.8452469465300471,0.0,0.6488212762684271,0.0187927659345198,0.0302896683678868,0.7121636426484621,0.0,0.0107786748347025,,,0.0,0.17451215221262,0.4883122895640888,0.0,CC(O)=S,1,2.580468784,199.99999997743552
1657,0.5741058627398139,0.9367875994869942,0.0128031037827352,0.2564414849890827,0.4674062912988069,0.0118621935246749,0.0112224941599404,0.0298185098438401,0.349131684770483,0.3426924644479439,0.0760700554077758,1.0,0.5197749648395479,0.3569952712090382,0.1638791588798533,0.9488617885990812,0.0,0.5408395290193424,0.0116161706865896,0.07720192077497,0.8556423547417817,0.0683814489963591,0.0199976835613591,0.1299535920062975,0.0479013483916122,0.0782397911278958,0.0348051479043143,0.4880207462887541,0.132681263665666,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,1,3.028654168,255.00000000537915
1658,0.9958091630701408,0.749715175213778,0.0411765870266632,0.2911624622951474,0.4959071856822877,0.0580831824388725,0.0107551025799109,0.0223939617491452,0.3472541659877009,0.4343844444487581,0.0192231771562905,1.0,0.7548966639469619,0.3574335823350809,0.2631633573211276,0.950993499095132,0.0294566671624339,0.536550728536221,0.0373592428296905,0.078529501029868,0.9953487078060664,0.0246523367723394,0.0556433241210856,0.1470554650704306,0.1030960564029878,0.0099191705986397,0.0608378163289506,0.4132079116402041,0.2094507814784087,CC(N=NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2,1.878199717,4424.999998379856
1659,0.591187694564175,0.7284127078174022,0.0245848096755676,0.354434975944763,0.372594811789681,0.0,0.0106884995254064,0.0071869615932461,0.3416180764672973,0.3414131945105323,9.134120781371808e-05,1.0,0.7107149718834174,0.3574276532935513,0.2402304380882359,0.9510181373801826,0.0,0.5701888435394711,0.0223056338787018,0.0308318529378149,0.8587899476512584,0.0094099417609976,0.0307408615033684,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349105117007294,0.4858544362995493,0.3029911684760432,CN(N=O)c1ccc(N=O)cc1,2,2.08116327,1370.0000007364317
1660,0.5740443006513509,0.7088378407250195,0.0092915536728755,0.2748419045612445,0.4600774141707674,0.0126340903972739,0.0074927984159391,0.0367047201832398,0.3524254231295927,0.2546286113060342,0.1167534800811477,1.0,0.4351673089113492,0.3607531438556965,0.0900733411718175,0.9672448610888712,0.0,0.5441242790127814,0.0084301646881341,0.0858951583658691,0.7118983283065271,0.0,0.0130303437947634,0.1108643067171259,0.0036267719411177,0.0,0.0347353309785038,0.4883121486899366,0.0688130167669894,CCCCC(CC)CN(CCO)CC(CC)CCCC,2,1.764548959,4909.999994595572
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1664,0.5741719927494009,0.742602736402823,0.0526376214889447,0.282205132028629,0.5302849940693539,0.0608547613685726,0.0109712015705201,0.0649348998313848,0.3468508970206165,0.4232274452161119,0.093158481109795,1.0,0.5990083124309913,0.3572466411439858,0.1664175232161284,0.9500473370759552,0.0298412253449769,0.510491707684227,0.0477577629712109,0.0286317194552897,0.8560118514643301,0.0311965141988987,0.0485322313213309,0.2746794615775573,0.0889407804949313,0.0268504205121292,0.0348626268738439,0.4878636935511145,0.1287936068985167,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,3,1.678566578,8499.999995122042
1665,0.5769603846189162,0.3049049991972882,0.0094182386824758,1.0000000000000002,0.0,0.0,0.0006763141751804,6.257541731269304e-05,0.2463405926454837,0.3424025306768197,9.134120781371808e-05,1.0,0.6176325084941635,0.3658892052797604,0.25304091594571,0.9952482899296312,0.0,0.5429416124798309,0.0085451051525655,0.0287515024200989,0.7171108936692745,0.0,0.0049839481641874,0.0587501244804052,0.0029014175528941,0.0,0.0177812263214896,0.5348791701328202,0.4690678486126349,C#N,0,3.431781772,10.00000000988095
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1667,0.4424286915857414,0.9586378239665632,0.0239276311882657,0.2381253075551496,0.5297443795375163,0.0473060819358058,0.0660279333087248,0.0234512669090392,0.3468418035295905,0.3941918111883323,0.1060693573736549,1.0,0.5438559590756872,0.357488099209268,0.1890389762206135,0.9510559996915056,0.0055595223406923,0.4224622096119321,0.0217093802194644,0.1040835015453905,0.8567531299551043,0.0967496169896781,0.02977403938721,0.2568007202294419,0.1139752147527293,0.0737126426384933,0.2040017893499837,0.4879005579985814,0.0,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,3,1.718082541,7750.000000453248
1668,0.4398899073829911,0.937642277067176,0.00365407074566,0.014830753283395,0.3718190436854814,0.0111922302880862,0.1437415173886238,0.0139871358902996,0.3504123532178645,0.3145540749396703,0.0073150520623366,0.9247427119361896,0.6775087786183766,0.3574733711620245,0.2403797402830452,0.8230033585794722,0.0054260711863822,0.5168906941661897,0.0274528115515166,0.0525201881836685,0.8531341314776028,0.0063445084526332,0.0255680227081173,0.0392661070671372,0.1624261978837105,0.0069812980203296,0.1749161380997058,0.4882573463949149,0.0,COP(C)(=S)Sc1ccccc1,1,3.162928655,149.99999995770654
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1670,0.575210585962225,0.942369738897358,0.0491419070052851,0.0306730020953253,0.5407835598828012,0.0775598206070328,0.1359579658034501,0.0444157703049743,0.3467814559948851,0.5708936049623695,0.0167895317709175,0.8139537385034717,0.8497132165574101,0.3585261012746853,0.2868378266352707,0.8448893292456968,0.0292318514959078,0.4744365635718455,0.0612632675418903,0.0579415382563476,0.8559918387091418,0.064408745481659,0.0920115974858832,0.142687019251116,0.1194087072819421,0.0850608171899991,0.2040018009094512,0.4878999193987353,0.1290110640841497,CN1C(C(=O)Nc2ccccn2)=C(OP2(=O)OCCCO2)c2sc(Cl)cc2S1(=O)=O,0,4.691851218,9.999999998665416
1671,0.5958594547943059,0.7607345376804802,0.0241136997961163,0.2955937450758266,0.4154975432506111,0.0,0.0660272671756584,0.0099495211309335,0.3490765450186699,0.447459583162454,9.134120781371808e-05,1.0,0.712742524374197,0.3574503492795359,0.2823775523937373,0.9510908164269426,0.0055180482277191,0.5029756337524922,0.0218781990265979,0.0,0.8556887913892217,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.010122882129478,0.2040017842648231,0.4880197574084369,0.2504154268614472,Nc1cnn(-c2ccccc2)c(=O)c1Cl,2,2.044414769,2000.9999992983685
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1675,0.454192394345301,0.7084472547934104,0.0281319899443773,0.2981231229538328,0.5817147636555299,0.0713481276473884,0.0078779686502364,0.0258649057631022,0.3488668633245969,0.582107388683108,0.2858099236504218,1.0,0.4622741653785949,0.3609208550005029,0.110323311074404,0.968016894366734,0.0122194544871628,0.4482663940045555,0.0255239668827786,0.0,0.8677825664258455,0.0,0.0380733280136436,0.0834677248868526,0.0048356959214902,0.0,0.035608403820134,0.4829806977430326,0.0,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,3,1.920803033,6850.9999936995555
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1680,0.609029960088187,0.938005766811992,0.0646608206813278,0.1172015316246912,0.5396941871309491,0.0599401723330797,0.1357235868139692,0.0902511378862079,0.3252419812317859,0.4447651355528325,0.0240774399697925,1.0,0.803902500216611,0.3587595325711331,0.2584482599936163,0.8492846300585731,0.0286683763719989,0.5052663339252876,0.0859287728309476,0.112270164251542,0.8560598073541235,0.135482743853075,0.0966334207167941,0.0990542891149846,0.0951749303389007,0.0988742682305698,0.1745194819481311,0.4878989849310431,0.2937704753794444,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,2,2.167831558,3203.9999984344936
1681,0.9958086912688466,0.9400724947922556,0.0330449929729408,0.0313329046937242,0.4449712135814757,0.0670475114847729,0.1359123810553163,0.0255838676779885,0.346522297420212,0.4508942617421886,0.0197823962175663,1.0,0.800978333164305,0.3572274674795561,0.2350525424842145,0.8464672509190946,0.0385896194950293,0.5444521730983578,0.0329915051813006,0.0,0.9953493830768314,0.0160413042753415,0.0484840731709377,0.0784956059228996,0.088255949006193,0.0045344860777466,0.1745499564317456,0.4132079116294369,0.0695238393663355,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F,2,2.006524364,2750.9999993471997
1682,0.5747716719949725,0.7373289875340647,0.0063857162651675,0.2800585513175201,0.4474452098900995,0.0,0.01109276770675,0.0309188188853724,0.3530550864255241,0.3110345395644509,0.0182982050323845,1.0,0.4817984274499101,0.357184394047361,0.1821079680509311,0.949752914806519,0.0,0.5292984567815128,0.0057937177852409,0.0779086385573766,0.715187739726097,0.0103605389184842,0.0133921083225354,0.1687753940883701,0.0345428495674741,0.0123889882138591,0.0175704398813768,0.5354074932443809,0.1400453177613846,CN(C)CCC(c1ccccc1)c1ccccn1,2,2.6648407830000003,519.9999997962914
1683,0.5753267750020121,0.7069455370200157,0.0197430669649042,0.119203781127075,0.204328640270571,0.0,0.1356641145888496,0.0116103407673599,0.3472448454013676,0.2953833553313564,9.134120781371808e-05,1.0,0.6569332617202627,0.3665164819644544,0.1546001125630462,0.8490466248188152,0.0,0.6646618244636879,0.0270002334728183,0.0,0.5991290047300077,0.0,0.0169667960104983,0.0851659693582735,0.0048356959214902,0.0,0.1745026026765218,0.5353467251199018,0.4144123793048401,CSC(=N)N,2,2.051880562,799.9999990879793
1684,0.9966814185020428,0.936151329385003,0.0113541439854312,0.2758498205487069,0.4164542417222401,0.0543117624806218,0.0107441643974901,0.0101390340728975,0.3530980829281163,0.5013066656056344,0.009205005846731,1.0,0.707796367603286,0.3573470568956475,0.3282245173779224,0.950725248055467,0.0289357017686975,0.5794686726432396,0.0103015391246565,0.0265388823119662,0.9967191443278216,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.0608862961299431,0.4131091568441409,0.1709511200158377,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1,0,4.950031806,2.491999999108813
1685,0.577236600924026,0.936592562927566,0.0291335933015301,0.2583946819244936,0.4973175035499222,0.0464918128631422,0.0109600687814359,0.0256212247275853,0.3490978419508778,0.4149779956172582,0.0576803150518898,1.0,0.5924837651085177,0.3572398269235187,0.1802300033732837,0.9499163981614644,0.0,0.3762023980998268,0.0264327149296887,0.0502281502322774,0.8572997094766799,0.0323118103263476,0.0388284399494072,0.1284579372709053,0.086051131112037,0.0109716951248483,0.0348610237024424,0.4868979087869678,0.1059068880089493,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,3,1.521661015,10000.000002580584
1686,0.5752259285967358,0.7525660375782889,0.0644985055127773,0.1140739496550886,0.5204025513616742,0.0727169548932475,0.1358801162273579,0.0617452443570776,0.3468392368119498,0.4418738800247337,0.0264106974155358,1.0,0.7816800668608589,0.358444317394184,0.2711014037118702,0.8451084562788572,0.0412811437807931,0.5291734086945374,0.0777500404087569,0.0487038047960944,0.8561885910189624,0.0988376951698503,0.0747609034577282,0.1622484246441106,0.175193185190105,0.0980915247921845,0.1745175805970027,0.487863693622527,0.1866020056671561,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,3,1.613242272,10000.000000915352
1687,0.5743385823200458,0.7522883021037288,0.0093232249252756,0.1188467761857048,0.5080525800282878,0.0118621935246749,0.1356458197984593,0.038342781700877,0.349118599339779,0.3455240245356086,0.0531787773437739,1.0,0.5565860836611461,0.3572102920588758,0.1951335929244306,0.8492502859335377,0.0,0.4940210524984608,0.0175463802733427,0.1238931052065271,0.855642902984826,0.0346455476809275,0.0270960552947923,0.2796323273903581,0.0841173820100242,0.0187328758866676,0.1745017015944797,0.4880210061474327,0.1072724369330609,CCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,1,3.0725182610000004,299.99999992386967
1688,0.4422535343919227,0.7361906650354112,0.0147667214315406,0.2849723733099781,0.4120825790503186,0.0244962839219488,0.011238442650338,0.0112589689847476,0.3472797551861803,0.4032571783595283,0.0489479309358998,1.0,0.4877013888392812,0.3570219143693303,0.1640727619075107,0.9489436784207784,0.0117990747112911,0.5806717929130795,0.013397747885275,0.0,0.85565569507613,0.0094099417609976,0.0112384895374566,0.1388580146144426,0.0491289163391381,0.0060459814369954,0.0348385659515486,0.487952972319272,0.0,CC(C)Cc1ccc(C(C)C(=O)O)cc1,2,2.266025846,1117.9999996823285
1689,0.5743075727000646,0.7540167239332118,0.0160810784061442,0.2980334052442285,0.4772327333385243,0.0237243870493498,0.0660274274105622,0.0191299208302789,0.3489222096554562,0.3881275717458439,0.0095658209163945,1.0,0.6517789759253664,0.3574089391651979,0.2692215360229336,0.9508317009126268,0.0,0.5101045776716024,0.0145902552037499,0.0776855870110055,0.8558327193687968,0.02037129732032,0.032317991509127,0.2221144379423308,0.0837562387264724,0.0122172715355769,0.2040017865771665,0.487970989690784,0.1311607970816325,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,3,1.700047165,6000.000005213035
1690,0.6089435137629862,0.7650471042800956,0.0351669668837467,0.3307101075702277,0.4403753919925649,0.0,0.0097852366363918,0.0303980294240151,0.3491312705201056,0.4378425001382427,0.0103079165089854,1.0,0.6759802685159544,0.3582314982432925,0.2734189856337803,0.9551741387287714,0.0,0.4734043854902914,0.03190675454823,0.0542193706370654,0.8556889162377438,0.0370518678949579,0.0469089666187188,0.0973105020424879,0.0654095241471157,0.0102582417796291,0.0348054218897398,0.4880197416033374,0.4532185348539683,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12,2,2.521387449,687.0000000769683
1691,0.5760909733488446,0.7289045722354176,0.0394465448643084,0.342463084571241,0.4443849002454405,0.0588828911346929,0.0076097360848421,0.0431979691958936,0.3485111141458731,0.5001851197984227,0.0103079165089854,1.0,0.7025672883989139,0.360146357668,0.2028723797843656,0.9645974475681036,0.0117884279237596,0.3934501038005547,0.0357895871123003,0.0265388823119662,0.8567300456184985,0.0126890169052664,0.0508184357348565,0.0435032905421617,0.0541065839745919,0.0031415841091483,0.0348517010209805,0.4879003265862141,0.2116498132289215,CCOC(=O)C(=O)Nc1cc(OC)nc(OC)n1,2,2.2028117380000003,1599.999999333914
1692,0.5732548287358445,0.7070266854018596,0.0170589283239969,0.3808105146080502,0.238286411496581,0.0118621935246749,0.0086829614605942,0.006034055035829,0.3473468038228253,0.3561921106975431,0.0103079165089854,1.0,0.6131277573541919,0.3592560852088295,0.146355983686129,0.9598172472034572,0.0058633814946676,0.5593162547673576,0.0154774519135791,0.0,0.8556408896445932,0.0,0.011122744655331,0.0182557251738753,0.011514283189158,0.0,0.0348051373216361,0.4880207895213893,0.1744708456785771,C/C=C/C(N)=O,2,1.4780000000000002,2831.1323942639538
1693,0.442272174603401,0.7130456374191245,0.0104119242265286,0.3015741928697822,0.432721467717317,0.0235816948864559,0.0109697468434641,0.0060968568336358,0.3491257033143353,0.3947223660744975,0.0773713700616424,1.0,0.4738125491029075,0.3572192130417765,0.1534107102517292,0.9498799474778558,0.0,0.4435725469964369,0.0094466694204486,0.0280895348853616,0.8566100164174019,0.0125062767852494,0.0125670120137876,0.1130132454711673,0.0140064392381388,0.0060459814369954,0.0348393240849182,0.4879543115396906,0.0,CCCCCCCC(=O)Oc1ccc(C)cc1,2,2.16572459,1599.9999987465765
1694,0.5736234077357312,0.5120541971252168,0.0086858409707238,0.3233832913768527,0.1207584510819728,0.0,0.0036573623404148,0.0132945681030514,0.6783291681542305,0.2239961664481632,9.134120781371808e-05,1.0,0.5061179535012578,0.3641207697554597,0.0948903434796412,0.9836686756815246,0.0,0.6819560186026292,0.0078806055925719,0.0572634389105794,0.5698395898936023,0.0,0.005814606191552,0.0983953917460992,0.0036267719411177,0.0,0.0174631430525262,0.5356962775265012,0.3648305489209383,C1CN1,0,3.634164788,10.000000004347202
1695,0.4435592124342808,0.9391133841160378,0.0736831687088026,0.2541765098240672,0.7196828123082323,0.1448631411349195,0.0129954688018313,0.0715633422497571,0.3488704750025545,0.4189521740324785,0.3850072942917758,1.0,0.4864767156783501,0.3567215856788055,0.1535923527116018,0.9474392326127946,0.0983053428629339,0.4111934768006493,0.066852247624863,0.1123581395414466,0.8575043256265759,0.0528860909633513,0.0739862554285954,0.0,0.2955137915597974,0.0181379443109865,0.0349154130321871,0.4878635337449283,0.0,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,2.233682212,6876.000004739168
1696,0.4401942498680344,0.7042522008949746,0.0153170094419921,0.2797339219497047,0.380026975122023,0.0360730931208359,0.0069896336082202,0.0386186782718051,0.3524254227244773,0.2924321386300695,0.0394734512273189,1.0,0.4836880229447246,0.360953892304104,0.0980147177213608,0.9681543337118558,0.0,0.4947003637520448,0.0138970205276485,0.0289035036829259,0.8534051405931986,0.0,0.018780861533833,0.0336446752756174,0.0644155226671887,0.0,0.0347683916086469,0.488189057492608,0.0,CCCC(C)COCCOCCO,3,1.574,5074.578672611405
1697,0.9956244035713608,0.9374215019859372,0.0104119242265286,0.0301042998168549,0.2941765895923176,0.0328702336149206,0.1358065592459901,0.0129703562241715,0.3493830659045847,0.4549505347785664,0.0295314241124171,0.8297628291099032,0.6892917860133667,0.3622426787782001,0.1338393148486211,0.8681414388182448,0.0076225962783748,0.5485551731696192,0.012970313033171,0.0291569930313105,0.9948872854322934,0.0,0.0242430062792414,0.2443813697426402,0.1434785131110482,0.0,0.16508490537213,0.4132904883075367,0.0,CC(C)OP(C)(=O)F,0,5.406056846,0.550000000073241
1698,0.5744820452927761,0.7125879708455645,0.0198262040024545,0.2698787745824086,0.3854135866480576,0.0,0.1359037750612413,0.010398747349375,0.3472976019116009,0.3313353695648382,9.134120781371808e-05,1.0,0.6876710365231548,0.3574515926672265,0.2622486723333022,0.8452504436161382,0.0,0.614241811631502,0.041040929581006,0.024880933399369,0.5947617318659979,0.0063445084526332,0.030135467711368,0.0590543278675619,0.017271424783737,0.0069812980203296,0.1745210478957256,0.5356346629529332,0.270763193917657,NC(=S)NC(=S)Nc1ccccc1,1,2.926990317,250.00000026879496
1699,0.996523315917073,0.9361520792065924,0.0284328668421781,0.2758476230856228,0.4388414257726999,0.0447678512127941,0.0660272581723102,0.015115935560684,0.3472816623239095,0.5031096057318859,0.009205005846731,1.0,0.8996585501235268,0.3573380734709656,0.3515475930629414,0.9505874784603836,0.0224437502141896,0.5251819307750927,0.025796950485803,0.0265388823119662,0.9966659314217026,0.0496144280521044,0.0545807717763347,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.2040017855758902,0.413188408854485,0.2258715427703772,O=[N+]([O-])c1ccc(Cl)c2nc(C(F)(F)F)[nH]c12,0,4.380083709,11.068999989102064
1700,0.5735989193427111,0.7403230781975587,0.0237336447673152,0.2834519704777414,0.5024257988999155,0.047792594482617,0.0112081570408176,0.0456802626499317,0.3524439428432678,0.3814162367456586,0.0287893285198262,1.0,0.5515684781732291,0.3572187485993571,0.1736375101503781,0.949876177277132,0.0060587090966886,0.3761199877978032,0.0215333776333039,0.0286317194552897,0.8539609956156397,0.0251952936905159,0.0318520251798538,0.2008412507415536,0.0412099711381662,0.0112819549522427,0.0347818043063129,0.488169328730521,0.0501536898038805,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,1,2.8756135360000004,460.00000009065474
1701,0.5743309470628108,0.7404954466766606,0.0140857895049387,0.2980665946084772,0.5203885653453075,0.0118621935246749,0.0660275783623804,0.044067282195707,0.3491445341179763,0.3438678409139154,0.0190403006249754,1.0,0.5837004784053299,0.3568956060301731,0.2165414933335824,0.948365414277415,0.0,0.4762552801741212,0.0127799428889567,0.2429827996343699,0.8556429824422463,0.0480956428310744,0.0333891724524576,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.2040017888093865,0.4880206496950989,0.1508531635631214,O=C1CCc2cc(/C=C/CN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,1,2.883,499.9857406669346
1702,0.4422695193789334,0.7078258781461503,0.0104119242265286,0.3015741081813757,0.365664597677613,0.0235816948864559,0.0068269235060816,0.0127756549743119,0.3491255529455313,0.389543462441339,0.0773713700616424,1.0,0.4669148854654289,0.3611647880452326,0.1070075998095087,0.969169903450352,0.0,0.4098500430079361,0.0094466694204486,0.0280895348853616,0.8565174098702341,0.0,0.012148865301533,0.031973301987738,0.1322894602351899,0.0,0.034839269120111,0.4879543680870184,0.0,CCCCCCCC(=O)OCC,3,1.236161184,10001.000008978508
1703,0.5772369437059066,0.9363808380547984,0.0446327124448227,0.1159545077509637,0.5344095535749861,0.0594112875862039,0.1356455105180566,0.0558142420498032,0.347199661268315,0.4293595527901792,0.0635058479857055,1.0,0.7373450131448354,0.3571177692690267,0.2575315838980802,0.8493474967445508,0.0396917525725229,0.4439334727090106,0.049582442844058,0.0451058189385285,0.8573418809655462,0.1685342419117262,0.0635891498112344,0.1139684776612719,0.2355173357149334,0.1517521480958179,0.20400179214737,0.4868961943925542,0.1362490575425419,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.764314646,7500.000000054961
1704,0.4428091781064738,0.7405673392809252,0.0578198301629089,0.2573109172520565,0.5626824123323602,0.1094192527237886,0.0095327877108698,0.083159632981431,0.3471916060250694,0.4134939886344252,0.170052978302116,1.0,0.5280098845665191,0.3585859253353315,0.1410692429879407,0.9565236729320528,0.0360849292449384,0.4139743659271784,0.0524595463443544,0.10644944970101,0.8566285529616776,0.0814121808215814,0.0544507275425466,0.232717487376094,0.1618506437234892,0.0727289171417352,0.0348755968543531,0.4878636110856531,0.0,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,3,2.000545999,5000.000001114036
1705,0.9965229685982256,0.9361513293850025,0.0113541439854312,0.2288536286206973,0.41645424172224,0.032587057488373,0.2091795183772308,0.0101390340728975,0.3530980829281162,0.5009362417800256,0.009205005846731,1.0,0.8561951913205198,0.3573609853675381,0.3870690685327759,0.9502806052014682,0.0119117249191058,0.572001812610655,0.0103015391246565,0.0415398620641922,0.9966163911037916,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426705147,0.4131886571373202,0.1709511200158377,FC(F)(F)c1nc2c(Br)cc(Cl)cc2[nH]1,0,4.61999715,7.184000004785577
1706,0.4434790797759353,0.938529615705138,0.0354401314356974,0.0305371425498799,0.6257881202271198,0.0897422090235651,0.1357702552999695,6.257541731269304e-05,0.3514348429031322,0.6714343830346002,0.0285147803335563,0.6227201621666205,0.582288576786959,0.3568696160918684,0.2550529062834399,0.8697059122692327,0.0209042344519869,0.4688841642119821,0.039201882150105,0.0236892679203112,0.855906974637352,0.0430645800550245,0.0684263450650427,0.417053837865834,0.0588139125081798,0.0400171549553097,0.1650915300624774,0.4879265948147945,0.0,CC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,2,2.401017605,2751.0000005842285
1707,0.4434078859931145,0.9411436669669828,0.0215245749124091,0.0322103313582122,0.483242664663305,0.0320905086442613,0.1359166973142278,0.013174307200049,0.3456255691169467,0.4503015465206562,0.0845950809161654,1.0,0.544125956082243,0.3558080268307679,0.1836111216556178,0.8461921182931268,0.0100431069485116,0.5570014680907357,0.0225391066970779,0.0,0.8550259927521997,0.0232412053999402,0.0240049623042423,0.1628796028947085,0.0628104440521866,0.0097704595929938,0.1745516932287746,0.4879633470671506,0.0,CC(C)(C)c1ccc2cc(C(C)(C)C)c(S(=O)(=O)O)cc2c1,2,1.878092665,4243.000001732172
1708,0.9965242452663527,0.9361540643218595,0.017094558482947,0.2754024468274145,0.5341411421611357,0.0443065588501541,0.010998651637874,0.0464677830735412,0.353402453327733,0.4653125300372724,0.0471029246810545,1.0,0.6548722155236648,0.357249520987079,0.2108610459010789,0.9501033869466188,0.0116527067245972,0.4016849561550448,0.0155097789192004,0.0557414047738224,0.9966187094152228,0.0575165145303901,0.0525838798760778,0.2075763925589542,0.0596824975372054,0.0212463502905193,0.0608763648371115,0.413188197886986,0.1872998399712442,FC(F)(F)c1cccc(-n2nc(OCCN3CCCCCC3)c3cccnc32)c1,2,2.606849806,1000.0000009856964
1709,0.4423235206943785,0.729935946144295,0.0184207921772006,0.3486541009518406,0.3568538620714234,0.0362157852837298,0.010914325426333,0.0184461569584878,0.3490449493705903,0.4193998965622064,9.134120781371808e-05,1.0,0.5733614279738942,0.3572540531126102,0.2254442081869488,0.9500133829837936,0.0059250464290919,0.4098102866523802,0.0167130619062157,0.0,0.8565207819371586,0.0115556796277628,0.0177663342456885,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348421943689017,0.4879381199413554,0.0,COC(=O)c1ccc(O)cc1,3,1.434081075,5600.0000038024855
1710,0.4413979572164959,0.7272479367181724,0.0067578534808685,0.2771905934270856,0.371243739744598,0.0118621935246749,0.007881644006938,0.0059087712177403,0.3491554918122183,0.2954205423596783,0.0861037541776324,1.0,0.4323979238298481,0.3607164316038845,0.1156962358123661,0.9668797598842536,0.0,0.5207193844199026,0.0061313553995079,0.0539789362881981,0.8556384647069105,0.0125062767852494,0.0058461499892731,0.0853521501553044,0.0145070877644708,0.024776892701235,0.0348050385452136,0.4880211925712824,0.0,CCCCCCC1CCCC1=O,3,1.430083004,6251.000006364145
1711,0.5762614410291509,0.7613046297837122,0.0175260792968981,0.2862950117495078,0.5515184259377687,0.0,0.0115186481960934,0.0527040900618337,0.3491076194958648,0.438242136146782,0.0281384378035956,1.0,0.5378343845525737,0.3570350997084423,0.2049878126528221,0.9490256241155136,0.0,0.4911977600031994,0.0159012948761696,0.1431585972764485,0.8556889517246437,0.0645535149294624,0.0351457143649658,0.3165819301951363,0.0476483067975334,0.0447015712080113,0.0348056243922898,0.488018737967721,0.1717988646787803,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,2,2.480765088,1409.9999986630016
1712,0.573247350950213,0.7402641538413625,0.0176092163344484,0.3385370241132373,0.3577124487658724,0.023439002723562,0.010700600973999,0.014436951364793,0.3524439408232812,0.3871155943412386,9.134120781371808e-05,1.0,0.6031889676445242,0.3574212708705161,0.1772298937866642,0.9508732532675582,0.0,0.376253205983723,0.0159767245559526,0.0514198157113353,0.853805782980157,0.0144410045370474,0.0183998156597209,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347676415932917,0.4881693287304804,0.1000498445557371,COc1ccc(N)cc1OC,2,2.352057788,681.0000007156023
1713,0.5956550407241987,0.9412278774596116,0.0387854074704566,0.0315737969742822,0.4381442198108174,0.0208265225705754,0.1359387047188638,0.0260047489667263,0.3468077750200888,0.4154332788857703,0.0073150520623366,1.0,0.7885064944423756,0.3572659852320752,0.2633242203231884,0.8451344623742091,0.0099489743934044,0.5442650967033651,0.0483432409619079,0.024338748829441,0.8550215097885899,0.0215575211728791,0.0506884631150802,0.0776942151755383,0.0456588129002588,0.0204055657701851,0.1745520800252869,0.4879906204875757,0.2801482704708704,CNS(=O)(=O)c1ccccc1-c1nnc(N)s1,2,1.954787448,3000.000001795233
1714,0.5755041715642044,0.93542077919411,0.0133098438211365,0.2568142293158814,0.4661022681579745,0.011719501361781,0.0660274115564053,0.0258725069857828,0.3524359855902176,0.3395601687139864,0.0492224791221697,1.0,0.5735355755646836,0.3572438899500915,0.1730560611122698,0.9499055985494989,0.0,0.5068110446693632,0.0120759325443149,0.1318290111876381,0.8533601136514313,0.026049436693552,0.0259927217251848,0.1461844655580236,0.0391923478606474,0.0121296329047162,0.2040017861033869,0.488240269062195,0.1274826054179438,CCOC(C1=NCC(C)(CC)CN1)c1ccc(Cl)cc1,1,3.428173095,110.00000002775964
1715,0.4422894249764066,0.7078499284116955,0.0184207921772006,0.3224099936411552,0.2920513742951754,0.0362157852837298,0.0082323753422991,0.0246165652660999,0.3417163412391122,0.4124935583519039,9.134120781371808e-05,1.0,0.5756459485876599,0.3596653745902424,0.1610993928089532,0.9617405626677068,0.0059250464290919,0.4170041927539103,0.0167130619062157,0.0265811120099755,0.8565193635266901,0.0,0.0177605954872711,0.0213118718430335,0.0239506741958061,0.0,0.0348409165160446,0.4879417976056024,0.0,C=CC(=O)OCCO,2,2.159096186,805.0000006271932
1716,0.5736922245377125,0.7106917337773564,0.004762564579663,0.3612030283739673,0.2985561108916494,0.0,0.0106760514962364,0.0071869615932461,0.3527269728762421,0.3001480239145427,9.134120781371808e-05,1.0,0.4883884173433666,0.357451523679802,0.1784464103126765,0.951093136630172,0.0,0.5960707060519677,0.0043210430847147,0.055712786337184,0.5860357216294905,0.0063445084526332,0.0062485226820605,0.0392661070671372,0.0140064392381388,0.0069812980203296,0.0174683944238289,0.5356694926640397,0.1470210461127093,CNc1ccccc1,2,2.155534676,748.9999997710582
1717,0.5747704231820803,0.740131966653558,0.0063857162651675,0.2289958480014423,0.4570702599305724,0.0,0.2091795514570776,0.0309188188853724,0.3529457229210965,0.3243744156926759,9.134120781371808e-05,1.0,0.5480501300693064,0.3568202970687547,0.2276854809905547,0.9478133697439304,0.0,0.534262238104673,0.0057937177852409,0.1267569003121668,0.7136554774369758,0.0167359490870049,0.0191739148041794,0.2023644525499554,0.0391923478606474,0.011453671630525,0.5908965430747454,0.5354075427930942,0.1319432172072331,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,2,2.547131742,899.9999995309045
1718,0.574054514435492,0.741033054573879,0.0080405392030721,0.1184831352875593,0.4082188304013362,0.0118621935246749,0.1356451879780114,0.0283427482758987,0.3490854292994739,0.3630094348015751,0.0587881637071108,1.0,0.6733455785114331,0.3599900326446653,0.1861918170588936,0.849384517936273,0.0,0.5078878167969025,0.0163826080709757,0.1242607032458538,0.855649715319037,0.0,0.0307733270651788,0.0359778344854748,0.0299713482818298,0.0,0.2040106157468967,0.4880208509104582,0.0881753504821014,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,1,2.83512843,394.9999998979591
1719,0.5751822261089219,0.9365892087322788,0.0197034778994041,0.2648210227704608,0.4979394041599257,0.0364649911756295,0.0118174998297294,0.0301176825572867,0.3490739392155127,0.3765532941589931,0.0868458497702233,1.0,0.5257399785118169,0.3565990162413249,0.1595143782001266,0.9468428145840736,0.0,0.5274657225664897,0.0178768341085828,0.0730584761863324,0.8557272483252286,0.0388496878160307,0.0252369361552494,0.1526206604654727,0.0835286088292904,0.0214938429487352,0.0348119665369094,0.4877023581808107,0.0561117814257437,CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,1,3.314,160.851785109736
1720,0.99698180255038,0.9675919338209688,0.0279102911775767,0.2404517424925425,0.5766459581617206,0.0886131177003082,0.0117923293739353,0.0125496309682145,0.352433303706145,0.4986481685314011,0.0263089590090474,1.0,0.6709682383590603,0.3569023563183669,0.2649183519159833,0.9483355683123076,0.0286802549753973,0.4109416481694113,0.0253228210700238,0.0497618667987381,0.9970835482639134,0.0426990998149904,0.0592593416331216,0.3402403275966586,0.064806327467693,0.024183925747982,0.0609034571695056,0.4130334780153507,0.05952011509164,Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1,2,2.587607944,1340.0000004919298
1721,0.4427598211780108,0.940982622769616,0.0135157069617371,0.0309094492512468,0.3570856179477237,0.0208265225705754,0.1359829933794422,0.0148958639436175,0.3457896678602558,0.3853544407673678,0.0073150520623366,1.0,0.7307781027006954,0.3574705779547084,0.2763644270709315,0.8447499698263113,0.0097643157379881,0.5184543618575701,0.0152727142113108,0.0493402712304847,0.8550182477493059,0.0109890109890109,0.024096085773494,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017850637872,0.4879910973931963,0.0,CS(=O)(=O)c1ccc(Cl)cc1,1,2.678179096,400.000000223938
1722,0.5737891743376238,0.7042508192628429,0.0095251291593261,0.2874857936828848,0.273497521298272,0.0,0.0053126160630102,0.0260181709557261,0.3548459915638073,0.2335474091808076,0.0192231771562905,1.0,0.4939009570035041,0.3623905635823219,0.0948712512688976,0.9754417932172442,0.0,0.6471796842279491,0.0086420861694294,0.1123267443386336,0.5705756405776858,0.0089724899003046,0.013088401464955,0.0213118718430335,0.0190096627068851,0.0111071771362334,0.0174738581409107,0.5356385912791638,0.3519497918801308,CC1CNCCN1,2,1.693219957,2030.0000020943532
1723,0.4425988399164997,0.7287908806221712,0.0208238484530572,0.3068251521053092,0.4173607693256904,0.0471633897729119,0.0092455647077418,0.0254887345313112,0.3467673001171675,0.415304057576764,0.0394734512273189,1.0,0.5374817807329962,0.3588566920796603,0.1596160292833697,0.95781325658492,0.0,0.413348649653168,0.0188933388408972,0.0487619570549006,0.8568384289255166,0.0,0.0245813937414345,0.0543962054771444,0.0218178223680351,0.0,0.0348577319817475,0.4878635271829878,0.0,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,3,1.354587388,10001.000006609758
1724,0.4427001374509811,0.938202187194918,0.0281319899443773,0.029136383756955,0.4186594916235657,0.0673577484473925,0.1390803285002565,0.0399188148947861,0.3513117443449227,0.4395281800628925,9.134120781371808e-05,0.724712899912559,0.7425946252695479,0.3673269964392618,0.1838938606238591,0.8349794947161017,0.0150788885069765,0.525545392403165,0.0507462150464251,0.1244145486618046,0.8550363875998123,0.0,0.0639162013224117,,,0.0,0.1753678032751757,0.4879797795674019,0.0,COP(=O)(CSSCP(=O)(OC)OC)OC,1,3.6,77.93630031044773
1725,0.4422905966028536,0.9365895476282042,0.0184207921772006,0.2648178774962321,0.5218892578723454,0.0362157852837298,0.0116545573129505,0.0179377671254238,0.3490396203070005,0.3915193070210767,0.1633837830314612,1.0,0.4549333574943542,0.3567215857618509,0.1302382955563368,0.9474392341447652,0.0,0.4102586734954726,0.0167130619062157,0.0280895348853616,0.8565195999359121,0.0132215227408378,0.0183884786552661,0.1401250006958845,0.0573109837035973,0.0045344860777466,0.0348409596104778,0.4879418368127733,0.0,CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,2.047673089,3500.0000034713216
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1728,0.439590084271789,0.940829116038288,0.016017735901344,0.2378873351023568,0.4833671698467829,0.0252681807945478,0.0096234591245638,0.0217108366686324,0.3418024106781093,0.2766644271749927,0.1340252490930766,1.0,0.4381044047802315,0.3588287852518113,0.1178610781917557,0.9577666094485836,0.0111190446813847,0.6524310847110059,0.0145327849715342,0.0,0.7123418701320045,0.0372219060861496,0.0114610403690945,0.0834289562656942,0.0072535438822354,0.0201761492917267,0.0347446598125828,0.4882607867989299,0.0,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,3,1.614202351,7500.0000080401705
1729,0.5769653310595395,0.5206317981075032,0.0094182386824758,0.3414640390586994,0.2363822512865371,0.0,0.0088000444336935,6.257541731269304e-05,0.3252537427352729,0.3027664648719136,0.0197823962175663,1.0,0.5049266387897957,0.3591613842604867,0.1677433953854702,0.9594656956454168,0.0,0.5022257160663085,0.0085451051525655,0.0,0.7230245102961292,0.0,0.0056290790778658,,,0.0,0.017782347835402,0.5348788529283558,0.1765949354300994,CC=CCC#N,1,3.089573299,65.9999999783828
1730,0.574714964726432,0.7364107430799258,0.0155149547694926,0.2849721244832805,0.4813582340335717,0.0235816948864559,0.0112719876188389,0.0111350861614283,0.3490958241658564,0.401457047653275,0.0586969588307506,1.0,0.5228749104903299,0.3570219656679315,0.1877331137391855,0.9489441029444547,0.0,0.4182096394431619,0.0140766150033224,0.0271096853185327,0.8565213648763731,0.0157544502136308,0.019217005372801,0.2008092652384334,0.0600841671885314,0.011453671630525,0.0348393254798668,0.4879541448864496,0.057367552676305,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,2,2.314975551,1440.0000015662781
1731,0.5788720289314766,0.9430191729241753,0.1813812624952987,0.0320172763082213,0.7013866088855355,0.1925430518655681,0.1361256519484374,0.1354263274519631,0.3449565233660265,0.485377575117646,0.0842999075396383,1.0,0.7863368163982574,0.3568426020068816,0.2518173466148106,0.846086905747414,0.1125126670042614,0.5036200841477907,0.182626030423304,0.164288744619897,0.8566427389225478,0.0671487287638205,0.2276756905368507,0.5391551144466525,0.2834124175282269,0.0258108152351655,0.1745987472354597,0.4878236837931192,0.2072495582745606,CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1,3,2.069350837,10001.000005255491
1732,0.5760722117952317,0.7288319663078536,0.0200676973020051,0.1168266379394783,0.385743676893632,0.0238309007783555,0.1356888464622309,0.035383175993197,0.3490294412354897,0.4818181409343686,0.0180546558295065,1.0,0.7392339036357792,0.3623483795302879,0.2009156758472894,0.8489014883198901,0.006048062309157,0.545271187715391,0.0363822488820243,0.0811665270860909,0.8568391417917781,0.0125062767852494,0.0384298092331891,0.0241804687595953,0.0190096627068851,0.0471237616372252,0.1745106188259171,0.4876759226629283,0.1853664893493396,CNC(=O)ON=C1SCCSC1C,0,5.000629271,2.199999999430311
1733,0.5747437479103354,0.7645313464288426,0.0165521882855955,0.3010071155009057,0.4071916035622615,0.0,0.0117165730774903,0.0051008047451051,0.354829617976256,0.3505907591740168,0.0379892600421372,1.0,0.5049650571239144,0.3566078495461038,0.1963771926343359,0.946974801927458,0.0,0.5661329073325782,0.0150176900558538,0.0484729743787508,0.6147955430546566,0.059062764233125,0.0128438322477988,0.1743557666117434,0.088255949006193,0.0357863740075444,0.0175701954723555,0.5354158547700599,0.1726866378090437,Nc1cccc2c3c([nH]c12)CCCC3,2,2.131812237,1375.0000003579453
1734,0.5747135224625539,0.74008676606379,0.0198697519745046,0.3051865460811896,0.4738133000953324,0.0244962839219488,0.0115836053949132,0.0162971983125401,0.3473609852178602,0.3936744570274391,0.0379892600421372,1.0,0.5368644407056574,0.3568125129417757,0.2111997529565838,0.9479420867146012,0.0059250464290919,0.5363462367969963,0.0180276934681489,0.1066476543518681,0.8556547241509775,0.0103605389184842,0.0179284289128616,0.2179714867097881,0.0300724354353799,0.0123889882138591,0.0348385991679616,0.4879528160821315,0.0599253827192068,O=C(O)CCCCC=C(c1ccccc1)c1cccnc1,2,1.905186593,3500.0000009489627
1735,0.5744852059239747,0.9388918595494256,0.0153368039747421,0.2646948231892506,0.5278430027742306,0.0126340903972739,0.0118699277580714,0.0408466184480915,0.3524311311427708,0.3434236970787578,0.0083561779174827,1.0,0.525041376094524,0.3567513781315505,0.1896997986473447,0.9476278346500804,0.0055595223406923,0.4634241765331121,0.0139149799752159,0.2288020648871819,0.7130226376020529,0.024628625051764,0.0257227807327146,0.2935214420400368,0.0527029892150538,0.0181379443109865,0.0347354170643399,0.4883119970078564,0.1323703730244981,CNc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,1,2.875658442,499.9999998091033
1736,0.5735988069936273,0.7281140922998911,0.0195292860112037,0.2616205064630905,0.4034049892967433,0.0244962839219488,0.0080501690917875,0.0239825718374223,0.3473818216447246,0.4129723884897603,0.065853480106604,1.0,0.539659036110253,0.3600802819822659,0.1353840672780668,0.9638998043423872,0.0059250464290919,0.5839174511189171,0.0177187909699897,0.0,0.8556555538741092,0.029056446902654,0.0180661963033069,0.1336468314224029,0.0426752498792811,0.0417552734584547,0.0348385664184224,0.487952900177425,0.0903314121826165,O=C(O)C1CC(C2CCCCC2)CN1,2,1.855588066,2751.00000010414
1737,0.5736533570124764,0.9410150683736752,0.0485480710227834,0.0319095466580263,0.4743469590377516,0.0562513064147059,0.1359210639318983,0.0197683940281342,0.3455512263746969,0.4368267155997659,0.0169724083022326,1.0,0.7954040839734526,0.3572376865995326,0.2745652246706088,0.8463197895958027,0.0207332071911077,0.3680655504425765,0.0470573445160826,0.0,0.8558341677292262,0.0199438102859723,0.0546914954462257,0.1431534884027262,0.0841173820100242,0.0105804675147421,0.2040017891898428,0.4878740812950199,0.1113483817463158,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,2,2.096252666,2649.999999152379
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1739,0.9956563514476652,0.9592285142641396,0.0368415843544013,0.2365324806473768,0.5490989046212025,0.0832939230635841,0.0108285082985107,0.0588497829719329,0.348860177842811,0.3787576072019684,0.1133060105695337,1.0,0.5658646388099134,0.3575774848767729,0.180766941948798,0.951594358755284,0.0525950042912549,0.517304262712627,0.0334261238124315,0.0732679372434588,0.995048524628528,0.1529899186680233,0.0428375618238025,0.2562380889760431,0.165454344998467,0.0867852792153781,0.0608287875472238,0.4132594350012024,0.0,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,0,5.939023775,0.4999999994684106
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1742,0.4416006162115122,0.7042773638175586,0.0215245749124091,0.2871890714565754,0.3133655797735309,0.0363584774466237,0.006482545503698,0.02410426714302,0.3415855168733052,0.3572071131391693,0.0375217126358162,1.0,0.5584087694724108,0.3614130167357066,0.1506262401777918,0.9702326533617276,0.0060587090966886,0.5330349467137792,0.0195291032847829,0.0280895348853616,0.8547725947032583,0.0,0.0170188894532495,0.0341831316257422,0.7219619193687031,0.0,0.0348170605565907,0.4879715988465281,0.0,O=CCCCC(O)C=O,3,1.114377386,10001.00000931326
1743,0.5749344992057848,0.7459027179474457,0.0233140006730141,0.3351522291889306,0.4558618644635136,0.0362157852837298,0.0111590241399824,0.0247284037155184,0.3473529044403907,0.4283666891580784,9.134120781371808e-05,1.0,0.5910517285854273,0.3572280787931953,0.246426421491785,0.9499953677977696,0.0059250464290919,0.3750929277777852,0.0211526373448752,0.027187367914746,0.8556735546921459,0.0197704806794818,0.0244815230424715,0.1847451604142704,0.0450107304231596,0.012091962873991,0.0348406443190632,0.4879375964214485,0.0675793255120296,COc1ccc(C=Nc2ccccc2C(=O)O)cc1,1,2.7080348780000003,499.9999999460122
1744,0.5828577721859658,0.7392108578976776,0.0487737286961341,0.2598212247132714,0.4282655590881772,0.0725460872770817,0.0065280365359692,0.0483857791210966,0.3468283177147044,0.3948053435101336,0.0361190704168532,1.0,0.7230128656252518,0.361428889085995,0.2193511885863957,0.9703722354801316,0.0343326459450321,0.5029345959894829,0.0442520788060558,0.0,0.9953608830868902,0.0514538189353027,0.062818102845934,0.0554854058182344,0.0575264994862477,0.0337086887272966,0.0350437340270148,0.484704081610344,0.1567433726514354,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],2,2.4998416,747.000000802659
1745,0.4405159414943844,0.9376355424545088,0.00730814149132,0.0189501497419382,0.2707471917108931,0.0223844605761725,0.1438552605676456,0.014436951364793,0.3502677456307357,0.3772438953324659,9.134120781371808e-05,0.902731700430578,0.7696647036214129,0.3673270289446085,0.2125879604957311,0.8229804547477716,0.0056513233957859,0.5258900300009943,0.0356171764156534,0.0622072743309023,0.8535432282237478,0.0,0.0301851448024823,0.1106033955255361,0.056942298091203,0.0,0.1749311037030044,0.4882538888645475,0.0,COP(=S)(S)OC,3,1.417407179,6049.999995811194
1746,0.5732551624877023,0.9375159391552635,0.0170589283239969,0.2642923554411809,0.3729688340889298,0.0118621935246749,0.0110793849343533,0.006034055035829,0.3473015873326187,0.3495786856323465,0.0285147803335563,1.0,0.5419926743607152,0.3571488573543693,0.1784560917533137,0.9495645094611546,0.0053748415262029,0.5538622981928953,0.0154774519135791,0.0,0.8556444059514152,0.0044862449501523,0.0111914278472133,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348051538104476,0.488020739780687,0.0877741034861494,CC(C)(C(N)=O)c1ccccc1,2,1.995289429,1650.0000011626003
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1772,0.6024123070541261,0.7443067338892096,0.0759041152833587,0.2900067409847516,0.5748573884441953,0.0474487740986997,0.0113507639044321,0.0400072752386797,0.3468506428925327,0.4450386291023398,0.0192231771562905,1.0,0.6729867860805436,0.3572366339706842,0.2588224195406862,0.9500319430911858,0.0293275542608697,0.5244011818391046,0.0688672976419244,0.0984393644576202,0.8563620281736383,0.0553850778706737,0.0753289982314906,0.3247661629400026,0.178400913385381,0.0279586909461675,0.0348445036246591,0.4879688582289405,0.2352550134040157,CC(=O)C(N=Nc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,3,1.902574691,6250.999993560666
1773,0.1314127570898349,0.5255079501675698,0.0,0.3109578578149728,0.211111965644261,0.0,0.0090719709288312,6.257541731269304e-05,0.6280395782412815,0.2278093077202421,0.0285147803335563,1.0,0.374577300826533,0.3594173428088086,0.1312192054314445,0.9606641858495774,0.0,0.6535694275997592,0.0,0.0,0.4559028706019313,0.0,0.0,0.1022017070515697,0.0456588129002588,0.0,0.0022437436420118,0.7892888740929558,0.0,C1=CCCC1,2,1.616,1649.1807763462168
1774,0.4413990615232579,0.9366859246682898,0.0067578534808685,0.252349324093852,0.2798360355267137,0.0118621935246749,0.0660261743311403,0.0108359990707979,0.3473519849493632,0.322805229580587,0.0364491402784998,1.0,0.613523275471339,0.3616016235157614,0.1996981478121847,0.9705719579944126,0.0048380331943269,0.5239503954396711,0.0061313553995079,0.0,0.8556410927692797,0.0126890169052664,0.0110955887245797,0.0129087470659252,0.0072535438822354,0.0545512757283606,0.2040017809755739,0.4880212176611539,0.0,CC(=O)C1(Cl)CC1,1,2.471889188,400.0000003694274
1775,0.5911485917455053,0.942283618735743,0.0264494546606227,0.0312249407562057,0.4005006491384014,0.0208265225705754,0.1359126863006375,0.0201586543702085,0.3417932371801659,0.4365210281089822,0.0175316273635084,1.0,0.747946171805917,0.3572277495224265,0.2256426932031642,0.8463994046916673,0.0099489743934044,0.5523002179571115,0.0270074172518453,0.0308318529378149,0.8586199810422391,0.0109890109890109,0.0372831295979772,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745499560061406,0.4858756623367484,0.1729362720344271,Cc1ccc(S(=O)(=O)N(C)N=O)cc1,2,1.899548958,2700.000001112007
1776,0.5961730189743413,0.7583720695949506,0.0235634117856647,0.335382860519469,0.4842718058716194,0.0244962839219488,0.0110675792427367,0.0206616962840889,0.349147515795833,0.4057669906645327,9.134120781371808e-05,1.0,0.6098498837153592,0.3572498621708425,0.2463056967198167,0.9499978938191864,0.0058633814946676,0.4308374193049,0.0213789263842244,0.0844804205683139,0.8556573738297449,0.0414156657958585,0.033157537235593,0.1889938578801983,0.056942298091203,0.0271546601600347,0.0348064440621844,0.488012209089372,0.1827470152456011,Cn1cc/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.415,1128.1076906023538
1777,0.5759603316568598,0.7446927690013376,0.0319562936716878,0.3357575763076067,0.4402370821481887,0.0,0.0110859495088919,0.0101390340728975,0.3544953511334037,0.3675222262739828,9.134120781371808e-05,1.0,0.5610918291531031,0.357236530906651,0.2419588582564021,0.9500698096818532,0.0,0.5578664701859202,0.0289937321527989,0.0741006156281792,0.716813097065702,0.0517235936324616,0.0255750887540101,0.1918946582721099,0.0723437469599321,0.0213485763111919,0.0176825648780248,0.5352251754441083,0.2831785626863222,Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1,3,1.47570411,7500.000003127626
1778,0.5760721890515843,0.9352012652137928,0.0200676973020051,0.1133963353549835,0.3861608478980671,0.0238309007783555,0.135776043849537,0.0283840736353523,0.3490166131820186,0.4818183885195717,0.0265434907426185,1.0,0.7392339036357792,0.3622658603144696,0.2009156758472894,0.8479251525400974,0.006048062309157,0.5454355934671584,0.0363822488820243,0.0559991900119529,0.8568391635637844,0.0261477517557235,0.0382801585219591,0.0129087470659252,0.0048356959214902,0.1412399180149476,0.1745148523996633,0.4876759225598583,0.1851157345863017,CNC(=O)ON=C1CSC(C)(C)S1,0,5.042021956,2.0000000002107545
1779,0.5749558222685021,0.7112151585485997,0.0096557730754765,0.3611992619223053,0.4344442188019058,0.0,0.010905999665057,0.0063448221743432,0.6180640308082248,0.3188260040242159,9.134120781371808e-05,1.0,0.4987154224890489,0.3574499362306818,0.232400356915167,0.9510900678428336,0.0,0.535707534228738,0.0087606185233742,0.0791915978940187,0.7146689765083922,0.0126890169052664,0.0134814526113283,0.0987002215806378,0.0024178479607451,0.0139625960406593,0.0175895591188904,0.5353637704110673,0.1492725366515545,C(=CNc1ccccc1)C=Nc1ccccc1,2,2.293843436,1130.000000226596
1780,0.5740837955452485,0.9424593280274276,0.0422692452344662,0.0311843136531959,0.489889705130933,0.0533725465029318,0.1359586586709347,0.0475147030787933,0.3454420522212836,0.4292004039161201,0.051969134344862,1.0,0.7612855863123186,0.3574678963620462,0.2135343555233029,0.8462985298327647,0.0303166574961126,0.4956617689662127,0.0443706111600006,0.0883670760760305,0.8553908297236497,0.0242199690060884,0.0622615557119366,0.0780648133183419,0.0239506741958061,0.0320510711972225,0.2040017923071903,0.4878883156104056,0.1028843156109683,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,3,1.5830751580000002,10000.00000481418
1781,0.5761583994642818,0.936819999412954,0.0195649161701538,0.2666119589661075,0.4794997767413733,0.0343675026457437,0.0116960813108452,0.0230752137377769,0.3548186200461893,0.3950661781431304,0.0285046576448203,1.0,0.6108001538526069,0.3566173984413597,0.225958377219985,0.9469408017833302,0.0057442031551818,0.3764048554056625,0.017751117975611,0.0777827931798087,0.8558020563118602,0.0637392366979893,0.0343991371438901,0.1523362895339877,0.0406773778846502,0.0327181697207859,0.0348147099043891,0.4879883755802074,0.1246403649241228,Cc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.453799773,999.9999999309398
1782,0.5742348863676414,0.9366092905773044,0.0859280666679862,0.2511613645385472,0.6566761968692837,0.1800216452202626,0.0122148178476719,0.1385406552110528,0.3488571846165654,0.4242172714425057,0.2146099697183585,1.0,0.5810825464800973,0.3564176694987707,0.1895413460527756,0.9458776301376212,0.1013942269166452,0.4062306589252351,0.0779619618900522,0.2398955068878959,0.8570802542919462,0.1032083601187259,0.1014017857526223,0.4584478436401609,0.6577419209533126,0.0403439307176822,0.0349196526633553,0.487879425488176,0.0219064785869588,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,1,4.141889705,58.56000001983597
1783,0.574348141090488,0.728830905135939,0.002565371444407,0.3181550739342831,0.4564173673649314,0.0,0.0110455834295331,0.0324965859004493,0.3530545355426059,0.3062155822867971,0.0097486974477096,1.0,0.4758431765765817,0.3572730870677476,0.1757173430334193,0.9501837078402712,0.0,0.4790665961685457,0.0023275444047341,0.1107760917652382,0.7128599519673642,0.0115247779118753,0.0140932247228438,0.1258384342488949,0.0048356959214902,0.0139625960406593,0.0175277618601433,0.5355085103357898,0.1396204138604793,CN(C)CCN(Cc1ccccc1)c1ccccc1,1,2.928356586,300.000000301564
1784,0.5749378331911201,0.7121384464872398,0.0048932084958134,0.2289971126960312,0.3393856085403106,0.0,0.209179508592561,0.0052800178124804,0.3413746954655735,0.3255333312172742,9.134120781371808e-05,1.0,0.7139957427097068,0.3574494880031243,0.3818174344902657,0.8452935882369726,0.0,0.5521927585189025,0.0159659488874122,0.0195670613903706,0.7173130018935198,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.590896541962591,0.5353706441561372,0.1222951643366986,S=C=Nc1ccc(Br)cc1,1,2.728530305,400.00000010430125
1785,0.5736088576928389,0.7403604202365952,0.0151744888061917,0.3375862893302486,0.3873251770568918,0.0235816948864559,0.0109689696038604,0.0132212430095692,0.3473169163740043,0.3573519779724999,0.0205244918101572,1.0,0.5828220061871573,0.357197926279976,0.1827685576388846,0.9498136398075528,0.0,0.3779969527746547,0.0137677125051633,0.0302896683678868,0.8556554877187449,0.0144410045370474,0.0185025205921356,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0348070270724844,0.4880091327368975,0.0950151961158901,COc1ccc(C)cc1NC(C)=O,2,1.825735679,2676.999997202868
1786,0.4413920487312577,0.7280705617138686,0.0067578534808685,0.2890314537120224,0.3569589889387622,0.0118621935246749,0.0111943004084801,0.0064171610508044,0.3418320798894517,0.3502281065960422,0.0292568759261472,1.0,0.4710602384416982,0.3570377054112191,0.1856911349071873,0.9490067018010264,0.0,0.5401535876233249,0.0061313553995079,0.024338748829441,0.854611822019257,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0060459814369954,0.0348049540146884,0.4880212536107597,0.0,CC(C)c1ccc(C=O)cc1,2,2.027848055,1390.0000014482812
1787,0.575253384235417,0.7628576720239888,0.0234763158415645,0.2981324298815024,0.4663692645942658,0.0363584774466237,0.066027400387969,0.0217219774964949,0.3472391318206496,0.4062571760767748,0.0197823962175663,1.0,0.64541225920677,0.3572104422817438,0.2470788648025286,0.9497184733263564,0.0059250464290919,0.4473509822013261,0.0212999048149278,0.102052954277085,0.8558281260782862,0.0481359402593943,0.0301801398139363,0.1827834191470976,0.1006760931247513,0.0285752511226674,0.2040017862365014,0.4879126417850674,0.0669458232908781,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,0,4.033623283,26.99999997238596
1788,0.4421773364768746,0.9376490459278424,0.0140659949721886,0.0285485676274265,0.4361191510367074,0.0336788742236962,0.1359080194298293,6.257541731269304e-05,0.3506182469588198,0.5768812507534224,9.134120781371808e-05,0.832403472859462,0.6839400058830855,0.3574632357548722,0.2845096392129885,0.8695538142251446,0.006896935284726,0.4584150074100815,0.0162856270541118,0.0491758707299287,0.854793331064156,0.0126890169052664,0.0322973252952042,0.0839579657657599,0.0036267719411177,0.0139625960406593,0.2040208296138603,0.4881261240439102,0.0,O=P(Cl)(Oc1ccccc1)Oc1ccccc1,2,2.368466372,1149.999999543406
1789,0.5769042634028765,0.7450240564907644,0.0567113363289059,0.3356438398495127,0.5343933598442557,0.0588828911346929,0.0109686150021919,0.0469089991447865,0.3488291549005083,0.470431618726221,9.134120781371808e-05,1.0,0.7010420290055642,0.357340284297398,0.253544328914993,0.950625463898894,0.0120961246183141,0.411954310160647,0.0514538172805804,0.0530777646239325,0.8568785082963107,0.0730294641158892,0.0717223614412876,0.2092804508518035,0.1387151708901061,0.0306051897483928,0.0348628711425852,0.4878579249979904,0.2657957002297309,COC(=O)Nc1nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2[nH]1,1,3.2970631110000004,200.00000008475214
1790,0.5744901530026902,0.9356422742948888,0.0,0.2530493886433018,0.4864645459438793,0.011091493833384,0.0660275172339898,0.0310583896178483,0.3524298909143842,0.340269898334103,0.1065369047799759,1.0,0.4508953576533948,0.3572443967458497,0.1278515821361486,0.94991033430124,0.0,0.5243123411418754,0.0,0.0219728006738215,0.5763191762871078,0.0125062767852494,0.0135213390211224,0.0922759307202098,0.0048356959214902,0.0060459814369954,0.2040017871192931,0.5354780250275915,0.0628226509378513,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,1,2.871218201,455.99999985157984
1791,0.1231498961486308,0.5111352619379916,0.0,0.2995175843284494,0.3490461679268912,0.0,0.0070847298775921,6.257541731269304e-05,0.3524254231748892,0.1860486517448405,0.1057948091873851,1.0,0.3499579990829395,0.3610073714713956,0.0812309366956559,0.9684410257188626,0.0,0.7287907703541189,0.0,0.0,0.3120326848836461,0.0,0.0,0.0307370380080616,,0.0,0.0017522452114242,0.7918343412108504,0.0,CCCCCCCCCCC,3,1.193951671,10000.999999589192
1792,0.4422738205897614,0.7459066060143095,0.0227755893822126,0.2966061240968645,0.5260211225527545,0.0371303743192227,0.0660276593383293,0.0230998792765356,0.3473305045546246,0.4264141486603277,0.1611574962536886,1.0,0.4928867825667025,0.3570709585516773,0.1416574983275318,0.9490279745352852,0.0059250464290919,0.5865811131970757,0.0206641403710421,0.0289035036829259,0.8556597215329403,0.01366484520812,0.0229052580204973,0.1371521733981426,0.0456588129002588,0.0052359735152472,0.2040017895954067,0.4879407665708947,0.0,O=C(O)c1ccc(CCCCCCCCCCCCCCCCCCO)cc1Cl,3,1.753381822,7500.000006190757
1793,0.4422719956523895,0.7519500513482353,0.0227755893822126,0.2185788875346843,0.4652640247805324,0.0371303743192227,0.4200767247751151,0.0164210811358595,0.3473207234609045,0.4053829671865225,0.0182982050323845,1.0,0.6286337819742953,0.3571313907864369,0.3113491646162393,0.8652752125598996,0.0117990747112911,0.5812478497986886,0.0206641403710421,0.0,0.8556562984719006,0.0232857970840848,0.0289056257833413,0.2166813691582169,0.111197603139037,0.0115157840980762,0.9999650950281428,0.4879408579653158,0.0,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,2,2.652392283,1100.0000000991117
1794,0.4423808247691341,0.7600139454134295,0.0288327164037292,0.3099791752296497,0.4481461250232548,0.0597974801701858,0.0112392692766066,0.0309711508995916,0.3472613634596645,0.3994503414401898,0.0285147803335563,1.0,0.572123341368073,0.3570021182256442,0.2142111973172473,0.9487674366403464,0.0059250464290919,0.3781220822551783,0.0261597313266643,0.1048565674296054,0.8558808725341243,0.0327763633039105,0.0302596883250887,0.1781652071469173,0.0885017711728458,0.0156416632139801,0.0348489401938038,0.4879063220505495,0.0,COc1ccc(C(=O)CCC(=O)O)c2c1OCC2,2,1.854306042,3499.999998396899
1795,0.574744757572881,0.94049160755904,0.0442566163225717,0.2382781711562196,0.5883476908342112,0.0599401723330797,0.011794241783385,0.0520372297151662,0.3488757367366934,0.3900047628822337,0.0951005637911563,1.0,0.5582047169532792,0.3566589039274764,0.2026186998968173,0.9472035241547796,0.0343478324749881,0.5117610962705867,0.0401537328711768,0.1530177221890232,0.8560435068083831,0.2213090034864243,0.043942908777125,0.451457533571472,0.3113429276914465,0.1610534751331064,0.0348322069165664,0.4879711424451922,0.0661331056863142,CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)C=CC(=O)C1O,1,3.121107424,399.9999997218997
1796,0.4422526182029747,0.7069586131441576,0.0147667214315406,0.2173017306820615,0.3318543912398896,0.0244962839219488,0.4200407715720133,0.0157347154731852,0.3473368216284627,0.3931971807808048,0.0474637397507181,1.0,0.5808767303977438,0.3613004405792443,0.1672821514474924,0.8654423324594646,0.0059250464290919,0.5803295233414321,0.013397747885275,0.0280895348853616,0.8556536662000311,0.0,0.0168979363049079,0.0258710025613917,0.1548092105636334,0.0,0.999956373045908,0.4879530530070416,0.0,O=C(O)CCCCCCI,2,2.058132731,2239.9999977854195
1797,0.9959617257595336,0.9377669537479112,0.0303727310516835,0.2535393777169372,0.5141263792015214,0.045221147885647,0.066026105576214,0.0302263212654227,0.3543533867149654,0.398242003840233,0.0369624935745404,1.0,0.7759726373733677,0.3571812801650889,0.2700790610162382,0.9497086797802976,0.0338707219808485,0.5024691400429382,0.0275569763474075,0.0767670325442437,0.9955034049207168,0.0348572276238944,0.0632193056130619,0.167668181085369,0.1049618921238522,0.0129661349120764,0.2040017890540585,0.4132078626738895,0.2449440918738175,CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,2,2.039992793,3499.999998296361
1798,0.4407328306621789,0.9378580842332976,0.0067578534808685,0.0266858975094011,0.3533619471592325,0.0112944136475237,0.1358956185333962,0.0187495234158608,0.3516160989151147,0.2880550572901751,0.0591645062370716,0.921357732759229,0.4777511334658098,0.3625063154523806,0.099183268513374,0.8653927554775557,0.0070889398346808,0.4881754514132488,0.0096549990122303,0.0808705786463558,0.8536801349128174,0.0,0.0132057770414074,0.5613922084875443,0.2324732704816692,0.0,0.1650785202619616,0.4881799775435566,0.0,CCCP(=O)(CCC)CCC,2,2.096885371,1410.0000015821915
1799,0.4425979669443474,0.7087101459461792,0.0208238484530572,0.3423295253676619,0.3665534693680611,0.0471633897729119,0.0085815172055694,0.0254887345313112,0.3488614873612083,0.4332654008562733,0.0205244918101572,1.0,0.5686047385017109,0.3593532986793691,0.1668918168108579,0.9601411001063954,0.0118500928581839,0.4127371216855672,0.0188933388408972,0.053162224019951,0.8568331551226881,0.0,0.0242784668276662,0.0488333568813725,0.0048356959214902,0.0,0.0348576956494242,0.4878635213825568,0.0,CCOC(=O)/C=C\C(=O)OCC,2,1.731,3198.767710776885
1800,0.5772686359588739,0.93637146253832,0.0385399552643559,0.2688144211028461,0.5311957015469272,0.0353011962482369,0.0660275199297187,0.0373263409106112,0.3488439729980661,0.4725780084349378,0.0384466847597221,1.0,0.6985754976574601,0.3574603084580666,0.2251842011270737,0.9509035445331564,0.0226501743224769,0.395483062665336,0.0349670444137138,0.0836365065494514,0.8567338153627478,0.059076538766416,0.0650033375774134,0.1334180167715093,0.0623391048592016,0.0191610462973207,0.2040017899266759,0.4878978748249405,0.183761352211509,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,3,1.624087,10001.0000014295
1801,0.5815815100396107,0.7461243333718635,0.0482036461529325,0.3352548597785925,0.4819389624659089,0.0593441834973329,0.0110565483396498,0.0172333235558341,0.3468393683727258,0.4690210314850015,9.134120781371808e-05,1.0,0.6815547856828108,0.3572542675136945,0.2796216341574729,0.9500136780275792,0.0168599163552062,0.4484165960948477,0.0437348467161149,0.0530777646239325,0.9952018515671308,0.0188198835219952,0.0486438664550256,0.1850269253841299,0.0678358146596844,0.012091962873991,0.0349652897090092,0.4852840511669751,0.1056641571751765,NC(=O)Oc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1,2,2.082414806,2499.9999984731776
1802,0.4413985343421265,0.726076566336229,0.0067578534808685,0.2897843447141551,0.2406707098182033,0.0118621935246749,0.0070505861007633,0.0059087712177403,0.3472496820034606,0.2908472221927744,0.0307410671113289,1.0,0.4669148854654289,0.3608335435489276,0.1070075998095087,0.9673073664889146,0.0,0.5191456852302612,0.0061313553995079,0.0258894014028364,0.8556379380284065,0.0,0.0055244671684059,0.3116440255953912,0.0145070877644708,0.0,0.0348050374701913,0.4880212242685929,0.0,CC(=O)C(C)C,2,1.4181107430000002,3288.9999963657665
1803,0.4406894957588503,0.7051384509617354,0.00730814149132,0.2889756915958118,0.3198848875664945,0.023439002723562,0.0081805485706669,0.0130998674814963,0.3527105124809268,0.3504578545948132,0.0385383564146769,1.0,0.511553798562162,0.3597517885033098,0.1359822208111755,0.9621832601420254,0.0,0.4029407800682462,0.0066306280418814,0.0569930385682876,0.8540427900484922,0.0063445084526332,0.0131570121810941,0.0341831316257422,,0.008550308946055,0.0347835103114059,0.4882011431193679,0.0,CCOC1CCC=CO1,3,1.318209061,6159.99999381151
1804,0.5750393645466982,0.7400228887372375,0.0256853856964706,0.0572591988525356,0.4238469142154567,0.0356175778327408,0.1356888597035187,0.0289168822893195,0.3523439524283507,0.4429686796283371,0.0187967514220974,1.0,0.6557743251409769,0.3572633731242098,0.1960594606842834,0.8488052831132405,0.0171316900143779,0.2613049887775911,0.0233041791634489,0.0551706017672559,0.9948840501165268,0.0103605389184842,0.031193549714526,0.0913391165215383,0.0239506741958061,0.0060459814369954,0.1745082518490038,0.4881871450853418,0.0722810104143589,CC[S+]([O-])Cc1ccccc1O/C(O)=N/C,1,3.20648766,150.00000001811367
1805,0.4422708756050024,0.7141211611299413,0.0104119242265286,0.278973774404862,0.4582639066050724,0.0235816948864559,0.0115006491766948,0.0127756549743119,0.3252448516387849,0.4152806793499661,0.0788555612468242,1.0,0.4579877125762187,0.3565895943793964,0.1424154694817049,0.9468226015836472,0.0,0.4282332700830805,0.0094466694204486,0.0265811120099755,0.8565206963739616,0.0,0.0122893459849185,0.1291404371804646,0.0174582062349805,0.0,0.0348393091834693,0.4879542506917441,0.0,C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,2,1.7513733830000002,4899.999995575044
1806,0.5740621981283234,0.9378606949704904,0.0221065341752607,0.0157233799782922,0.4742655520718224,0.0461088476255224,0.1437062715770428,0.0367655236822358,0.348924232506752,0.3989086597588123,0.0197823962175663,0.8850229874543167,0.7440207891652302,0.3570662153158413,0.2396066772781191,0.823501214368323,0.0056513233957859,0.5284651618883351,0.0441946085738402,0.0311036371654511,0.8558958661339465,0.0549442366136861,0.051977908211737,0.1126917070558771,0.0615483608011545,0.022339848892235,0.1749161575497552,0.4879716171930648,0.0660272488364079,CCCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,1,3.5840571910000003,89.99999991721597
1807,0.5882352352830951,0.7534031945195588,0.0160810784061442,0.2817708777852563,0.4778501831601691,0.0237243870493498,0.0109074044459654,0.0120055346543455,0.3489249381299225,0.400747393527102,0.0197823962175663,1.0,0.5820270261171093,0.3574504482457603,0.2334728732224563,0.9510910306578716,0.0058740282821991,0.5283566340393551,0.0145902552037499,0.0,0.855837769263809,0.0566813411262255,0.0269651719936837,0.2025400315856892,0.0680315886193951,0.0298188204810824,0.0348149592170992,0.4879708987326782,0.1350372643619916,CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.572603666,749.9999998768352
1808,0.4422636827920703,0.9354250971365172,0.0104119242265286,0.2659800626634723,0.382128603304771,0.0235816948864559,0.0096117492194248,0.0122672651412479,0.3415933836786596,0.4770209834458065,0.0579548632381597,1.0,0.4835546276133731,0.3585024584331048,0.1379731622325373,0.956186699575234,0.0055595223406923,0.4181447220276256,0.0094466694204486,0.0,0.8553790551952091,0.0,0.0120514757409482,0.0228454435617018,0.0190096627068851,0.0,0.0348391919824718,0.4879544273012778,0.0,C=CC(C)(CCC=C(C)C)OC=O,3,1.385637251,7499.9999995694825
1809,0.6089655644693261,0.7638898452750902,0.0432114649933688,0.310540492723626,0.5876069622202006,0.011719501361781,0.0119787619232324,0.0804429895246771,0.3527049181066715,0.3748085611428601,0.038731355634728,1.0,0.5864661183255374,0.3565303674228816,0.2094905101595365,0.946556629108538,0.0,0.4897007432557839,0.0392054740396185,0.2178327926773688,0.8532422203930895,0.0638651741287523,0.068869954484347,0.4350302286262685,0.135836931736086,0.0340528793319421,0.0347526446360263,0.4882398636761398,0.3003356387124937,CCCc1nc2ccnn2c(NCCN2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.2419157060000003,300.00000022745445
1810,0.5735582085938848,0.7051259580298673,0.0309032245293849,0.2747133940299477,0.3669249331728763,0.0,0.0072628379333781,0.0199105644459207,0.3524254227520009,0.2174479031577796,0.0474637397507181,1.0,0.4698323142494892,0.3607462529991858,0.0813138514394565,0.9671999372661862,0.0,0.7218645321775244,0.0280382895422136,0.0,0.4313195661052794,0.0,0.0170906770718852,0.0554854058182344,0.1504139041854488,0.0,0.0174441660261005,0.5357255773996035,0.2680835508097458,NCCCCC(CN)CCCN,2,2.357994994,760.0000007446226
1811,0.4394251216750973,0.9377188983117596,0.008008867950672,0.2437359180433768,0.5327391001731855,0.0126340903972739,0.0111498967880692,0.0113950958760366,0.3490921129487824,0.2880892048891847,0.1359769876845793,1.0,0.4112287848288242,0.3573507291241533,0.1363981050898801,0.9505541946334568,0.0,0.590941139007588,0.0072663924857671,0.0,0.7113035962727423,0.0706185412242019,0.005856858620532,0.340530320913507,0.1137587468944,0.0727186811885238,0.0347353797892101,0.4883121230404593,0.0,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C,0,4.598,10.009613597313729
1812,0.5769677775597859,0.959612363595952,0.0271383044003246,0.2391648846986922,0.55654843687089,0.047020697610018,0.0662886837973796,0.0171561778217746,0.3253580228532032,0.4224485434872214,0.0431738572245315,1.0,0.6228705048335331,0.3571847136771619,0.2705213854421135,0.9497024725056484,0.0216598219144344,0.379349231400058,0.0246224026148955,0.0524282837148027,0.8565980152100119,0.1830023361253891,0.0431999204095859,0.3129780575014044,0.0723840351606427,0.2222967885331964,0.2040149985372245,0.487929459525102,0.033021215120773,CCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1,3,1.808312724,7500.000002558321
1813,0.9965231516858536,0.9361524147486334,0.0113541439854312,0.2286562612229296,0.4386921848738423,0.032587057488373,0.2091795355135223,0.0101390340728975,0.3529959437989744,0.5010719415498752,0.0194215811479027,1.0,0.8713018763023513,0.3571199516388715,0.3833759860004003,0.9490153687418243,0.0119117249191058,0.5676676157965874,0.0103015391246565,0.0,0.9966166482716268,0.0534290731485759,0.048021325372148,,0.1578272880352551,0.012526341759891,0.5908965429968959,0.4131886200031855,0.1507269510614239,Cc1c(Cl)c(Br)c(Cl)c2[nH]c(C(F)(F)F)nc12,0,4.280014819,18.260000020138765
1814,0.5747133598642626,0.729891143919749,0.0155149547694926,0.3161998021689203,0.4452720343639161,0.0235816948864559,0.0112048318463194,0.0178138843021044,0.3491606632215474,0.42383758254459,0.0197823962175663,1.0,0.5580526830146767,0.3570450012033511,0.2215380910461868,0.9490605158761076,0.0,0.4151644668125621,0.0140766150033224,0.082308905522427,0.8565246928582805,0.0176865462444915,0.0192040945288126,0.1579405789503702,0.0224909746425996,0.011453671630525,0.0348393062776865,0.487954204682158,0.0695075080644701,Cc1ccc(CCOC(=O)c2cccnc2)cc1,2,1.838347213,3500.9999972363426
1815,0.5769800175021091,0.73957306731234,0.0197232724321542,0.3464410083764855,0.3008355596526706,0.0109284999221816,0.0074119164604046,0.0051008047451051,0.3253651965696084,0.407007886686197,0.0103079165089854,1.0,0.6952559932403728,0.3603017928163936,0.2691972577188665,0.9653310974747128,0.0,0.4096858647847663,0.0178947935561501,0.0,0.8552011904952359,0.0146520146520146,0.01883275985539,0.0307023477131375,0.0145070877644708,0.0086035824144016,0.0348071915598402,0.48801263980862,0.2883430833201533,Cc1ncoc1C#N,2,2.167538355,734.9999997784909
1816,0.4422887013422441,0.7394899273015902,0.0184207921772006,0.3357316006156797,0.3716849515806901,0.0362157852837298,0.0109583392424859,0.0179377671254238,0.3473418517044666,0.4581636700049574,0.0103079165089854,1.0,0.5597969873106867,0.357216977734576,0.2076249197266739,0.9498622509003176,0.0059250464290919,0.3935347366683706,0.0167130619062157,0.0,0.855674576126323,0.0125062767852494,0.0178914952699925,0.0805374146635358,0.0190096627068851,0.0060459814369954,0.03484086276573,0.487937056505033,0.0,Cc1ccccc1OCC(=O)O,2,1.567355787,4500.000001446678
1817,0.5815886084876867,0.7599933569320166,0.0234644391219145,0.3193000521333461,0.46888681485099,0.012180793724421,0.0121781013187876,0.0243264785847583,0.3473229822439645,0.441041610240047,9.134120781371808e-05,1.0,0.6258663940087307,0.3561811861355475,0.2503147255554191,0.9450519141094246,0.0,0.4639416698431846,0.0212891291463874,0.1366469441297085,0.9952012946024654,0.0363723041673416,0.0318646631456962,0.2000064664759169,0.1022709992106836,0.0139843448430389,0.0349586500448656,0.4852882910244436,0.1925251950936307,CN(C)c1cccc2nc3cccc([N+](=O)[O-])c3cc12,0,4.04676822,23.99999998125725
1818,0.4422902009185605,0.7401140494328547,0.0184207921772006,0.2929158450647942,0.3996730999875173,0.0362157852837298,0.0660689938734582,0.0174293772923597,0.3472923138555056,0.4486029448394258,0.0193148488112453,1.0,0.6876710365231548,0.3574575441409563,0.2802925737251874,0.9507417454734328,0.0119837555257806,0.3971065892690547,0.0167130619062157,0.0219728006738215,0.8556803958228499,0.0161929921688284,0.0295532522331572,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.204010573809602,0.4879370312569088,0.0,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,2,2.532970595,689.0000004863866
1819,0.5742275644695247,0.937947433015108,0.0297986896019319,0.2570172311163329,0.4249741775857067,0.0355865805740247,0.0080025628764428,0.0181022980909506,0.3489078955945565,0.4142678266234856,0.0591645062370716,1.0,0.608666668209422,0.360061566320346,0.153913791010491,0.963685313046284,0.023088001890271,0.5541234804067645,0.0270361523679531,0.0,0.8560120719617081,0.0186706768388029,0.0307370429839163,0.0597521401653537,0.0287632497431238,0.0034008645583099,0.0348248174716018,0.4879709926482031,0.1548747219989579,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,1,2.956698484,250.00000012200925
1820,0.5736081513039866,0.7284539260149446,0.0115204180605316,0.2909589764300454,0.5196583155608633,0.0118621935246749,0.011015058687176,0.006034055035829,0.3491258338984892,0.3323304861538974,0.1431335089604328,1.0,0.4496437307759735,0.3572400840630479,0.1388253812414376,0.9500227054702144,0.0,0.5496799035357336,0.0104523984842226,0.0280895348853616,0.8556424457814925,0.0051802694592421,0.0124459909527551,0.1226834797636963,0.0239506741958061,0.0069812980203296,0.0348051656075118,0.4880207235360284,0.0443670447658429,CCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C)c1ccccc1,3,0.98184125,39999.99996971862
1821,0.575130557405706,0.7395709601826661,0.0234129733367643,0.2289975869809299,0.3209050782801613,0.0126340903972739,0.2091794830780398,0.0102629168962169,0.3543451502614699,0.3814899561406165,9.134120781371808e-05,1.0,0.7816948636490281,0.3586522797096546,0.2813089332486707,0.9565063970572985,0.0,0.5653107408381706,0.0212424345827122,0.0466767467089033,0.7153166743783528,0.0179449798006093,0.0239454074963536,0.0511884289605477,0.0239506741958061,0.0040557676451471,0.5908965417905838,0.4883121421816543,0.2580740928206096,Nc1ncc(Br)cc1O,2,1.836998787,2751.000001020118
1822,0.5815821433080861,0.7505692006475094,0.0390110651438072,0.2964440756995629,0.4972905013742261,0.0476246821355519,0.0660681453212563,0.0242324259136788,0.347212582988908,0.4681098684556362,9.134120781371808e-05,1.0,0.7511874517830306,0.3570669060645019,0.3100090810195018,0.949167002581527,0.0223204532188434,0.410230692219854,0.0353944792658177,0.0728504318152288,0.9952018031398552,0.0265535310873126,0.0544953160321191,0.1948074126577343,0.1188284901907998,0.0104719470304945,0.2040105817025112,0.4852850792190011,0.1056391092150387,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-],2,2.351577074,1642.9999995453636
1823,0.4413981549414092,0.9584342825755624,0.0067578534808685,0.2222472461498851,0.3802479686350777,0.0118621935246749,0.2091794356114353,0.0107884892721244,0.3491067598512546,0.3255757113057523,0.0568129409255384,1.0,0.5276495012900688,0.359507889426535,0.1738720665661295,0.961042908095587,0.0,0.5242621272597285,0.0061313553995079,0.0236892679203112,0.8556432199533819,0.1501502834594549,0.0116908294883962,0.0379734386122595,0.0345428495674741,0.1346615462188158,0.5908965421199656,0.4880211952955934,0.0,CC12CCC(C(Br)C1=O)C2(C)C,2,1.715501945,4450.000003005134
1824,0.995656191103427,0.7470841431896645,0.0103010748431283,0.2927991063928921,0.4267992270070315,0.0108623524961243,0.066085629613371,6.257541731269304e-05,0.3543467891042562,0.3524485744412962,9.134120781371808e-05,1.0,0.6660254200971969,0.3566813462473363,0.3148856721432916,0.9472099458613789,0.0,0.6042478644341485,0.0093460965140712,0.0492196822288101,0.9951921277220344,0.0308336656798019,0.0234460589013222,0.1936923557509169,0.0841173820100242,0.0104719470304945,0.2040106031262128,0.4132596752680489,0.0693613920834439,Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1,2,1.968930859,2750.999996955076
1825,0.5736082259222599,0.7300385650061548,0.0330449929729408,0.1183870304774342,0.4780089713264214,0.0482206709712987,0.1356950582942061,0.0464638228211976,0.3472273160267077,0.4214446283767176,0.0279555612722805,1.0,0.6685971920943358,0.3572688029881915,0.215249889170453,0.8490223516014513,0.0119220905913562,0.5450259561254782,0.048156462707207,0.0775956207889407,0.8559981265086475,0.0051802694592421,0.0425206463366568,0.1432936715650808,0.0413540817641928,0.0069812980203296,0.1745110562403187,0.4879010703070576,0.0568522152024763,CSCC[C@H](NC(=O)CCSC(=O)c1ccccc1)C(=O)O,2,1.931272213,4000.000003188423
1826,0.5751890744505996,0.9378705121140064,0.0257606049209208,0.0212422189747947,0.474874808577975,0.0575502838055083,0.1429066711471602,0.02997307215637,0.3489242325067523,0.4482992800293263,0.0397479994135888,0.8531639135501732,0.7270681110956826,0.357066215315841,0.2271636476940466,0.8269892627410099,0.0183955557332633,0.5467062648406058,0.0384224421256801,0.0,0.8560604720247117,0.0541183417236946,0.052379488060867,0.0981286577496386,0.0596824975372054,0.0205216979965092,0.1748346650776086,0.4877424143758735,0.0660558097323191,CCOP(=S)(OC(C)C)ON1C(=O)c2ccccc2C1=O,1,3.119670185,250.00000024601434
1827,0.5761545108032002,0.7671017655173865,0.0138126249529879,0.2922261778019786,0.4776481522600392,0.0,0.01186422199683,0.0097176174564247,0.3490569988345009,0.4485064735787779,0.039656327758634,1.0,0.5396944540023481,0.3565290037972385,0.2213390867407056,0.9466673920206944,0.0,0.4793649930767193,0.0125321025125267,0.0743337573449488,0.8557081046658019,0.0323009756602371,0.0201156854881483,0.2164453742675035,0.1226335321246329,0.0149379631822249,0.0348055893198021,0.4880189138273809,0.1270683058730389,Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1,2,2.564357251,758.9999998384305
1828,0.6027384601012329,0.7474230558431919,0.0791702131871177,0.289951965319458,0.6650646370145185,0.0711731611480495,0.0661520793603209,0.0478560985118442,0.3468507106497516,0.4302014973431676,0.0792213143094543,1.0,0.6906721337302417,0.3569831595087971,0.2665079530121438,0.9488354574891714,0.0469283455324042,0.524764709337747,0.0718306064905442,0.1921468326040015,0.8565447515903757,0.0763907104675627,0.1126048457391873,0.0,0.4809377300274067,0.0254783801387356,0.2040282259586978,0.4879708574881299,0.1640796788734645,CC(=O)C(N=Nc1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1Cl)C(=O)Nc1cc(C)c(NC(=O)C(N=Nc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)C(C)=O)cc1C,3,2.087142279,7500.000006628123
1829,0.5748649925458829,0.9378833343283814,0.0233140006730141,0.0242824023012798,0.5043222833658667,0.0351207343328839,0.1391550900133049,0.024697681564945,0.3513571010109529,0.4520997721921266,0.1618995918462795,0.8594650624859983,0.551725938889074,0.3608982623643234,0.1192382769640916,0.8417351405270125,0.0066715834648809,0.5451016531971559,0.0337637614266984,0.0591931720508128,0.8541556948334423,0.0,0.0377113426433161,0.0303714376059328,0.0512502846513989,0.0,0.1745780115998371,0.4881192806630628,0.0473203965698902,CCCCCCCCCCCCCCCCC/C(O)=N/P(=O)(OC)SC,1,3.212295232,250.0000000880185
1830,0.5742580750585085,0.9379886086573178,0.0183416140462004,0.2565990882511795,0.4987327953612174,0.0118621935246749,0.0125982181771135,0.0318520691760963,0.3472818101867521,0.3567365349086772,0.0474637397507181,1.0,0.5064246392865279,0.3558360226987579,0.1714717819485061,0.9431468513889936,0.0053748415262029,0.5308230259239295,0.0166412241159461,0.0,0.8556453458766637,0.0208601163312768,0.0180424851017884,0.2353309498026779,0.0531290427330158,0.0112819549522427,0.0348051881244581,0.4880206004534949,0.0967453179098805,CC(C)=CCC(CCN(C)C)(C(N)=O)c1cccc2ccccc12,1,3.355835834,143.00000012140293
1831,0.4394278869077752,0.9583505197016984,0.008008867950672,0.2331962957849252,0.4667540542113213,0.0126340903972739,0.066565199779618,0.0090585054102922,0.3530197721903586,0.3664079245934536,0.0139523939277424,1.0,0.6374606666887278,0.3569769666603452,0.3537163800630041,0.9485927515416748,0.0093239388712672,0.6111805906339387,0.0072663924857671,0.0439456013476431,0.7122038650403292,0.0219780219780219,0.0344259092423561,0.1595779029699106,0.0222338363809502,0.012091962873991,0.204042643760836,0.4883122072058726,0.0,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,2,2.794259525,594.9999994249132
1832,0.5747606170833264,0.9356464140616302,0.0215997941368593,0.2634105306507328,0.5012934720473781,0.0353011962482369,0.0103400000409868,0.0549559353914677,0.3491556481627927,0.3445098739385303,0.0764362752490004,1.0,0.5571819806039868,0.3579439228331682,0.1607780760988357,0.953393265597846,0.0,0.5123650457306766,0.019597349185539,0.2421214820408849,0.8556913834994277,0.0820295559247503,0.0336778239115471,0.1777877302977369,0.1206974001869901,0.0526684178666366,0.0348118503653436,0.4879970418663907,0.1115473889204351,CCc1c(C)[nH]c2c1C(=O)C(CN1CCC3(CC1)OCCO3)CC2,1,3.141507257,240.00000023956565
1833,0.4400892758560677,0.708222047729351,0.00730814149132,0.0807504950057809,0.3937756632432517,0.023439002723562,0.1412318064958866,0.0222809018403106,0.3488700316007183,0.3566655460194759,0.0205244918101572,1.0,0.7111753443115774,0.3637458006241963,0.2948813397888721,0.8260670772421695,0.0,0.3969080107402696,0.0660332968157899,0.0944413632903825,0.8537610892560248,0.0,0.0505895703519958,0.0138000310894901,0.0029014175528941,0.0,0.1759133820949761,0.4881905164655944,0.0,CCOC(=S)SSSSC(=S)OCC,1,3.04716296,274.9999998287238
1834,0.4406926029784146,0.9352046125304329,0.00730814149132,0.2642341727809922,0.3869781128367192,0.023439002723562,0.0071855801498249,0.0182534961229803,0.3525914549725266,0.3071308943411782,0.1054088107472828,1.0,0.4605344185908996,0.3607896356817894,0.105958613495402,0.9672411644152296,0.0,0.508234316261142,0.0066306280418814,0.0280895348853616,0.8542323518145042,0.0192038120407299,0.0133105638943501,0.0431316536236189,0.0072535438822354,0.0042751544730274,0.0347835707831524,0.4882011110406558,0.0,CCCCC1OC(C)CC(C)(C)O1,3,1.395139936,7499.999992486636
1835,0.1357347824344472,0.7100550740031896,0.0,0.3154041044640213,0.3327143809122252,0.0,0.0101114300520568,6.257541731269304e-05,0.341711334980833,0.2538531792036034,0.0394734512273189,1.0,0.374577300826533,0.3580740356048088,0.1312192054314444,0.9540940621363556,0.0,0.6060312760298892,0.0,0.0,0.5749819083204251,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0025008299815924,0.7871383818424185,0.0,C=CC(=C)CCC=C(C)C,3,1.275580645,7222.999993591245
1836,0.4422525545485063,0.9349715049673218,0.0147667214315406,0.0239803940317701,0.3331273529208275,0.0244962839219488,0.6409918266580927,0.0194207257103096,0.3472796716765711,0.3931640721805486,0.0569409394767236,1.0,0.5479530883725603,0.3620083098879596,0.1430151355113654,0.4899022397643874,0.0139390557543935,0.5803254138125569,0.013397747885275,0.0634107649341774,0.8556536390321428,0.0,0.0181863625168652,0.0213118718430335,0.0615483608011545,0.0,0.1399223541253876,0.4879530531580378,0.0,C[Si](C)(C)CCCC(=O)O,2,1.7280000000000002,2998.4976959709365
1837,0.4423051905331239,0.7281462362562263,0.0104119242265286,0.2985678070564946,0.269368765127937,0.0235816948864559,0.0660276579870603,0.013284044807376,0.3470684344446922,0.4330107473002579,9.134120781371808e-05,1.0,0.6952559932403728,0.35965709755698,0.2335038329761622,0.9612456685207444,0.0059250464290919,0.410745883154224,0.0094466694204486,0.0,0.8565198587151054,0.0,0.0172561467157786,0.0851659693582735,0.0145070877644708,0.0,0.2040017812858919,0.487950580686323,0.0,C=C(Cl)C(=O)OC,1,3.24860426,67.9999999239093
1838,0.5771404797149942,0.7157687923071123,0.0188364773649517,0.35238272688543,0.3397758610001854,0.0,0.0111299774838083,6.257541731269304e-05,0.325194013291594,0.3533367007240416,9.134120781371808e-05,1.0,0.5372881108321136,0.3570424448439317,0.3318311827469301,0.949161395410142,0.0,0.5117985058733899,0.017090210305131,0.0,0.7233270191329167,0.0103605389184842,0.0115003285363009,0.095687069288953,0.0072535438822354,0.0060459814369954,0.0177938961824276,0.5348319085304192,0.2164723302550914,N#Cc1cccc(C#N)c1,2,2.173165933,859.9999992555934
1839,0.3470317085432817,0.9999741796282235,0.0,0.2078814691131303,0.4947467213269739,0.0,0.0665992494741549,0.0482414439366988,0.3538257746720916,0.4135462729362182,0.0704179363892475,1.0,0.3873564029143604,0.358942060751186,0.6169293739041337,0.9574350158987882,0.0473067152795169,0.6860611781261435,0.0,0.0,0.610411067264511,1.0,0.0705630787067484,0.042623743686067,0.1100425340609896,0.8839656076601832,0.2041000276397792,0.7882564886764971,0.0,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,1,3.13585848,399.00000013139504
1840,0.5747153899498423,0.7584386225348012,0.0228230962608127,0.2738980061971765,0.4573083204393129,0.047020697610018,0.0102146511951664,0.0174935800849358,0.3472874417158995,0.3982932348210954,0.069737178690732,1.0,0.5887045017405897,0.3578710359303003,0.1777548500089813,0.9532201738629754,0.0,0.4458021727129321,0.0207072430452039,0.1319662527481381,0.8566508588595069,0.0194742161042445,0.0325644247192858,0.1079688131655217,0.1075463999441725,0.0035123978125444,0.0348451131052549,0.4879222828741715,0.0666000934051632,CC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2,2,1.968907123,2849.9999978280757
1841,0.4422713138420238,0.7256327464941034,0.0104119242265286,0.2669107331075841,0.3566966470951285,0.0235816948864559,0.0076287332964429,0.0122672651412479,0.3473428141085446,0.3916359070570481,0.0674293429467405,1.0,0.4885847442194082,0.3603833204948041,0.1268238219964547,0.9653461869401028,0.0,0.4118739417729145,0.0094466694204486,0.0302896683678868,0.8565461645655678,0.0125062767852494,0.0121728106138204,0.064841172515822,0.0239506741958061,0.0181379443109865,0.0348392933576539,0.4879543746891052,0.0,CC(=O)OC1CCCCC1C,2,1.754259943,2750.9999996817733
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1854,0.5798354850276255,0.936116419416992,0.011651061976682,0.118709832594031,0.3360090477576718,0.0,0.13566406116342,0.0183095190598906,0.3418242663964713,0.2876875556950348,0.039656327758634,1.0,0.5898481119876883,0.3600998306680992,0.1288886657671243,0.8490514916917121,0.0,0.5833473627585277,0.0196584113072681,0.0251673370741379,0.8585606254049661,0.0,0.0180124385679018,0.0129087470659252,0.0345428495674741,0.0,0.1745026033232516,0.485898474791802,0.1162946927714645,CSCC(N=O)C(C)(C)C,2,2.29746304,813.0000006650082
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1858,0.129241279933981,0.7042558544355652,0.0,0.2783353790628781,0.4578227354800657,0.0,0.0085497246298005,6.257541731269304e-05,0.3417726048803003,0.2181622030377435,0.1626416874388703,1.0,0.3578440242395344,0.3595031823758767,0.0947694261449321,0.9610840276947208,0.0,0.6684167071036426,0.0,0.0,0.4336136249299646,0.0,0.0,0.0544649332719006,0.0048356959214902,0.0,0.0021145780150269,0.7894262941285315,0.0,C=CCCCCCCCCC(C)CCCCCCCC,3,1.600854175,7033.0000038918
1859,0.5740453023845176,0.938913824676324,0.0197034778994041,0.2533664182554876,0.5243655510183949,0.0362157852837298,0.0118725056702281,0.0417222219334349,0.3490963138556308,0.4343888611581826,0.1048597143747431,1.0,0.5087508529087347,0.3563127979354025,0.156758784710805,0.9454749591791364,0.0170440911104767,0.4290612959561527,0.0178768341085828,0.0258894014028364,0.8566174717264518,0.0089724899003046,0.0253914749503825,0.1574135797763053,0.0217606316467063,0.0291956522927966,0.0348413404851296,0.4879404038077636,0.0469728991726038,CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.719791116,734.9999991774949
1860,0.4422916288285554,0.7457812233380992,0.0184207921772006,0.3354645235236633,0.4363649875453265,0.0362157852837298,0.0111739437131634,0.0112589689847476,0.3491487886179225,0.4347181682387258,0.0103079165089854,1.0,0.5348602682304017,0.3572187597015693,0.2457421634448269,0.9498709543662796,0.0059250464290919,0.4481892382865964,0.0167130619062157,0.0,0.8566166304359645,0.0240619564130122,0.0185181095499381,0.1698205680246502,0.0517037519942984,0.012091962873991,0.0348409452016237,0.4879419959606265,0.0,Cc1ccc(OC(=O)c2ccccc2O)cc1,2,2.244461726,1299.999999161372
1861,0.4414322965492276,0.9579284586811524,0.0227755893822126,0.2430623439349857,0.5964594818969349,0.0371303743192227,0.0118593315148219,0.0285738121351881,0.3490483535177162,0.3330700226433368,0.1581688776583744,1.0,0.4466095410649738,0.3571296715927551,0.1581391019489282,0.9494738709582844,0.0114335506228915,0.5273172827129455,0.0206641403710421,0.0236892679203112,0.8556455852344393,0.0788817229342291,0.0174872139958682,0.3080914258903713,0.0603798590881503,0.0698564778080558,0.0348079880465395,0.4880067521296566,0.0,CC(C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,3,1.767027056,10001.000006535909
1862,0.4414194029620453,0.9351965766696706,0.0104119242265286,0.1184871976399419,0.4667963616291339,0.0235816948864559,0.1356453079450905,0.0238982124409565,0.349083340138445,0.3374238703260314,0.0973369732576649,1.0,0.4890969223549811,0.3579584914035802,0.132420722219643,0.8493664082364175,0.0,0.4876595429803997,0.0185341498895493,0.0311036371654511,0.8556517219938732,0.0,0.0182252452046864,0.1013900022210885,0.011975337097903,0.0,0.1745016990734562,0.4880095226516524,0.0,CCSC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC,3,1.494876426,9999.999999583488
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1865,0.4430918100265364,0.9421137204128244,0.0270314139234743,0.0299490839760198,0.373988745485363,0.0416530451411508,0.1360132467041138,0.0287123728037943,0.3463017538976339,0.4077207518771655,0.0205244918101572,1.0,0.6975044420971118,0.3591625849159608,0.2115646984969947,0.844455059432616,0.0195286314759763,0.5142603815985494,0.0305454284226216,0.0,0.8553269131727138,0.0219780219780219,0.0373509341552422,0.0210798956867775,0.0145070877644708,0.0408103746997196,0.1745588797763503,0.4878888268384419,0.0,CC1=C(C)S(=O)(=O)CCS1(=O)=O,2,2.328032762,988.0000009540095
1866,0.5765687768456986,0.7413914388666039,0.0434014925077693,0.1126850740583385,0.45739780251671,0.0118621935246749,0.1358733949095106,0.03489884104006,0.3491024578421668,0.3884742805657357,0.0485715884059391,1.0,0.6753896936230486,0.3604170868113943,0.1819870839169988,0.845073260896421,0.0,0.5244918691083462,0.0495213807223289,0.104489174552847,0.8556561322743075,0.0357385727290172,0.0513690964965258,0.0824975877875925,0.0607866337311042,0.0363422755714082,0.1745125520593956,0.4880202741952094,0.3826191037983464,CC(C)NC(=O)N1CCc2nc(N=C(N)N)sc2C1,2,2.547733181,799.999999840322
1867,0.5739756159112257,0.93899736905357,0.0184524634296007,0.0237199421669429,0.424859376141071,0.0343488374602849,0.1391466213935814,0.0344974219692627,0.3491044097346498,0.4355129333204947,0.0479622861404309,0.862041363732618,0.717828522350962,0.3617705859919692,0.1769438926058558,0.8419720478009288,0.0066715834648809,0.5370261088144288,0.0384404015732475,0.0767662601210404,0.8556863898413833,0.0176865462444915,0.0461687540172115,0.0345303977989213,0.0036267719411177,0.052153140625882,0.1745783124993665,0.4879907482950796,0.0852745682042121,CCOP(=O)(SC(C)CC)N1CCSC1=O,1,3.667001045,61.00000006581896
1868,0.602355589421969,0.744125940782344,0.0097864169916269,0.1203570167282279,0.455234057084002,0.0,0.1355939617004419,6.257541731269304e-05,0.3543453227906288,0.3623801290995935,0.0073150520623366,1.0,0.741442772630172,0.3574434728369998,0.4006210810381775,0.8506993627366536,0.0,0.5573231798946339,0.0179666313464197,0.0956586123382859,0.73964664098893,0.0306118044100921,0.0436541704879258,0.1364953380242116,0.0575876370686853,0.0105804675147421,0.2040281808770859,0.5251359156824111,0.1337135277230018,Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1,2,1.94457273,3999.9999959981146
1869,0.5736092957941048,0.7448294805876141,0.0313387042498861,0.2799282380977691,0.5684474281628544,0.0696686988939807,0.011783990761379,0.0258754290587776,0.3491741584394797,0.4587197689119693,0.0469045206894423,1.0,0.5728421689174338,0.3567662625345436,0.2407258611794587,0.94766608802617,0.0,0.3816551846914208,0.0284333973886963,0.0499950085155078,0.8561312305869204,0.0928525558772522,0.0466987455702948,0.4682466296706941,0.1507975306973618,0.0419386485947276,0.0348395328642265,0.4879628009271105,0.0365803667730225,O=C(NC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2)c1cc2ccccc2o1,2,2.071429995,4000.0000044827393
1870,0.5747493997155908,0.7304800894431391,0.0166234486034957,0.2980847146278587,0.3568907228500451,0.0118621935246749,0.0660271864840856,0.0181966705395549,0.3490446587125584,0.3869762667425284,9.134120781371808e-05,1.0,0.7307781027006954,0.3585428216117741,0.2554626579710912,0.9563312046453256,0.0,0.5435640693239723,0.0150823440670964,0.0799143389301692,0.8556466605799337,0.0115556796277628,0.0244418409158051,0.0619242519223145,0.0239506741958061,0.0046831970833925,0.2040017826936797,0.4880208092683075,0.2194416346781959,CNC(=O)c1cc(Cl)ccn1,2,2.226795969,1011.9999991416031
1871,0.6024157894752664,0.9418004164100038,0.1072032304677448,0.0320193045793699,0.6152204559417608,0.108905616330058,0.1359998836642476,0.059674570900011,0.3449565772570536,0.4722318866896477,0.0217624737713825,1.0,0.8233222264428587,0.3559390555821041,0.3093932926224303,0.8461014485743258,0.061704197920173,0.5390336096870869,0.106294786372371,0.0484443559421124,0.8556661995702683,0.0557211610185178,0.131969659618889,0.333426651479485,0.268403905886506,0.0239222062585955,0.2040018041618353,0.487823683796073,0.1964136351106123,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,3,2.02208689,6729.9999997559635
1872,0.4400437371924779,0.4913623220961189,0.00365407074566,0.2935754008029613,0.1572283478293697,0.011719501361781,0.0660235901417992,0.013381856526134,0.352017521867157,0.2919200684525356,9.134120781371808e-05,1.0,0.6459937053042618,0.3673000483468228,0.1526925196885114,0.9978794706092716,0.0,0.5063445284513801,0.0033153140209407,0.0311036371654511,0.85322702447257,0.0,0.0114154348039426,0.1557355566100481,0.0768312661215753,0.0,0.2040017790668286,0.4882213909957904,0.0,COCCl,1,2.206901399,499.99999993085834
1873,0.5765670145999267,0.7129598198226298,0.0258041528929709,0.3650872302771606,0.3397515581940608,0.0257665925783471,0.0097793282192468,0.0221381576324163,0.35238266576247,0.3361890158630076,9.134120781371808e-05,1.0,0.7058237977752084,0.3582411513604512,0.2378284734899595,0.9551419397583026,0.0,0.6165521873085219,0.0234119358488532,0.0,0.7291859049979856,0.0103605389184842,0.0240323458870147,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347716438745141,0.4876593286957155,0.2359400491757122,ON=C1C=CC(=NO)C=C1,1,2.473757455,463.9999996542308
1874,0.4427383496759718,0.7328846555004191,0.0347354460697955,0.356062368747685,0.3578121515214842,0.0599210677660793,0.0091393143529732,0.0224553625521826,0.3468507992838197,0.4729891793960504,9.134120781371808e-05,1.0,0.610085807459044,0.3589648592776384,0.2863989205492498,0.9583779959317804,0.0118500928581839,0.3970392270169673,0.0315152385912609,0.0,0.8561920507834895,0.0273801527069738,0.029328013890856,0.0554854058182344,0.0426752498792811,0.0074047847574889,0.0348645113157383,0.4878636937654851,0.0,O=C(O)c1ccc(C(=O)O)o1,2,1.753892837,2751.000000932331
1875,0.996523263256244,0.9410119266501324,0.0351709257902967,0.0319147096679265,0.4380044028632809,0.0534135800589484,0.1359209943353906,0.0186484591162841,0.3457089523841619,0.5010337555556924,0.0164287167012539,1.0,0.8983436365960148,0.3573620336069764,0.2912292038360531,0.8463205018931098,0.0218606993125102,0.5451170785453001,0.0349203498500385,0.0,0.9966173762354236,0.0420337089854212,0.0544986879906831,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.1745509686700196,0.4131883918654374,0.2136006754079416,NS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.101380426,20.99999999937836
1876,0.4410046466153863,0.7051379718228502,0.0109622122369801,0.0599323680961895,0.382142839858776,0.0335766908642588,0.1355709035578058,0.020098969839341,0.3415588813133303,0.3546373169686451,9.134120781371808e-05,1.0,0.5945217668927784,0.3596973120061695,0.1645696370460239,0.8720960803938803,0.0085386108424209,0.5447374967705788,0.0148273199116395,0.0,0.8539650163693335,0.0,0.0270655988554429,0.0991158672616313,0.0239506741958061,0.0,0.1650565639936183,0.4882697560150385,0.0,C=CCOP(OCC=C)OCC=C,1,3.05533967,177.99999998111676
1877,0.4413976544563225,0.7090669914387671,0.0067578534808685,0.27989792244902,0.3147856853805497,0.0118621935246749,0.0073652152975818,0.0059087712177403,0.349019154532802,0.2880058205273779,0.0591645062370716,1.0,0.4379473440926377,0.3606260904403516,0.1026018572902611,0.9664363673719916,0.0,0.5201943842460892,0.0061313553995079,0.0561790697707233,0.8556367789401769,0.0,0.0057053971633325,0.0537025518953995,0.0072535438822354,0.0,0.0348050301959284,0.4880212177941599,0.0,CCC(=O)CC(C)CC,2,1.67257233,2725.000000530607
1878,0.5748643751908074,0.9378812286691228,0.0233140006730141,0.0242833613131547,0.3686341542655977,0.0351207343328839,0.1391548435679649,0.0295865942454717,0.3513512087939071,0.4543041295203617,0.0072276769817108,0.853383920378344,0.9290752121189984,0.3637236563854237,0.2578979383284388,0.8417353724377071,0.0173260121433718,0.5456257901908795,0.0337637614266984,0.0311036371654511,0.8541545998552852,0.0,0.0486891074448377,0.0215680979565952,0.0145070877644708,0.0,0.2040149895593396,0.4881193894216327,0.1014821758911482,COP(=O)(/N=C(\O)C(Cl)Cl)SC,1,2.702532205,499.9999995413613
1879,0.573614243443122,0.7121286442217792,0.020376492012906,0.3201103501668921,0.3713051937026551,0.0345101948086376,0.0086730001827176,0.0129009387924007,0.3491399065771903,0.4668551545234814,0.0197823962175663,1.0,0.630833471108872,0.3593554342796841,0.1821581681775986,0.9603995064726468,0.006048062309157,0.390013350725394,0.0184874553258741,0.0265388823119662,0.8565665900840019,0.0051802694592421,0.0256059737571459,0.0472754687660254,0.0072535438822354,0.0042751544730274,0.0348444396951488,0.4879116764533269,0.1041937360716847,CCCOC(=O)Nc1ccco1,2,2.024229038,1599.999999881048
1880,0.5741780210997052,0.958442116818992,0.0378075575526039,0.0315773710154154,0.5062509549873678,0.0453228064925242,0.1359127869489829,0.0321088908658336,0.3467781593973958,0.4352052222754929,0.0850525056337503,1.0,0.6267290955354543,0.3572277381657801,0.1787785133896403,0.8463987503357232,0.0279911250270901,0.5545675569252483,0.0373125482660153,0.0236892679203112,0.8557272850886303,0.15384698269478,0.0440328129312788,0.1213493118861423,0.0603441599765827,0.1379242156208031,0.1745499605584768,0.4879312210955965,0.1002184974586051,Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1,3,1.5640104069999998,10000.999990903549
1881,0.5740460668812137,0.7768401093871775,0.0158989687048437,0.2791719110181508,0.5375353736109959,0.0468780054471241,0.0133781922252469,0.0464881756104791,0.352443944543699,0.409744602644299,0.0470873972207573,1.0,0.5482753365513883,0.3551728639314847,0.2018502992017507,0.9398810465160216,0.0,0.3761250273187262,0.0144250282861299,0.0786267279707975,0.8541420719073961,0.0646709453725062,0.0329051363559374,0.3772262560660279,0.2932609500141778,0.0475938148392474,0.0347871726738672,0.488169328698477,0.048714858726373,COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3,1,3.782012617,65.00000003627572
1882,0.5815769696638313,0.7666203183333707,0.0438053009758704,0.2794692787936598,0.514163241763718,0.0476055775685515,0.0118802980517719,0.0160477848566386,0.3468393636358785,0.4475275543564602,0.0285147803335563,1.0,0.6162297739129403,0.3565666717846074,0.2621352207589064,0.9464594868231232,0.0220515944442513,0.4077931596443638,0.0397442574666403,0.1070567009121306,0.9952019539901924,0.0337867379934499,0.0424619490829231,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.0349644638851288,0.4852841875593435,0.0485276125607623,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,2,2.8380631480000003,513.0000003498926
1883,0.5736090034364232,0.7134815510224475,0.0231833567568637,0.2879920739113734,0.4230774794104553,0.0362157852837298,0.0106956605041318,0.0240453736352291,0.3491056481900965,0.3514094742839607,0.0390059038209979,1.0,0.5810252125295093,0.357438801936781,0.170035735159356,0.950991042732645,0.0060587090966886,0.3794084512700623,0.0210341049909304,0.024880933399369,0.8556561053420301,0.0103605389184842,0.0246542131219775,0.1145397545400453,0.0252452654658065,0.0060459814369954,0.034808542812611,0.4880048942471526,0.0786992254863885,CCOc1ccc(NC(=O)CC(C)O)cc1,3,1.5037362230000002,6999.999994428584
1884,0.4422540665867791,0.7627540367419795,0.0147667214315406,0.1184287757307014,0.4380542589002535,0.0244962839219488,0.1356454340573805,0.0170744426346019,0.3473353410024021,0.4092112009445389,0.015991507599871,1.0,0.6464067318996539,0.3558738321777618,0.2792015168437401,0.8493214155858789,0.0059250464290919,0.5610943711098422,0.0224852283543758,0.0471401377479595,0.855654337009407,0.0238257151526781,0.0237922862715529,0.1954104797116012,0.0666130185854964,0.0104719470304945,0.2040017862635887,0.4879529564778836,0.0,O=C(O)CSc1cccc2cccc(CCl)c12,2,2.028162791,2500.0000018759774
1885,0.5761644164913882,0.9374214354048868,0.0678200281082365,0.0312697565231577,0.4748019426218525,0.0836879647390972,0.1357456170780326,0.055125217992255,0.348690114204123,0.5313670816369718,0.0363019469481683,0.7822321227991782,0.7542580828494367,0.3601108852441012,0.2147370589635964,0.8696086888707991,0.0498460501350891,0.503515102225673,0.0650563028681237,0.0536485676304989,0.8559672008995958,0.0514628331553362,0.0746436293138638,0.0799722170897986,0.086051131112037,0.0242831473266765,0.1650846307168432,0.4879527861025321,0.1254865714921334,O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,3,1.431607651,12000.000005762773
1886,0.5761585261369044,0.936819999412954,0.0195649161701538,0.2666118579778324,0.4794997767413733,0.0343675026457437,0.0660274060968671,0.0230752137377769,0.3548186200461893,0.39685256940844,0.0182880823436485,1.0,0.6820567915469911,0.3567624091225462,0.2610439962555383,0.9475553956645378,0.0057442031551818,0.3764512205302571,0.017751117975611,0.0997555938536303,0.8558020532718066,0.0637392366979893,0.0402857871483599,0.1523362895339877,0.0406773778846502,0.0327181697207859,0.2040017866568966,0.4879883760301234,0.1246403649241228,Clc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.483919487,1000.0000004127699
1887,0.4431241674090058,0.9356445828219018,0.042197984916566,0.2540211404876819,0.5324285385516433,0.1059035887447109,0.0085044058457471,0.0782746029323672,0.3415545392961231,0.4201266698076396,0.0197823962175663,1.0,0.5555629972688018,0.3596637003549806,0.1614070497146474,0.9617328371668746,0.0231499808134788,0.4162431002877664,0.038285950324168,0.1034326039502378,0.8572766022658278,0.0,0.0568601018812177,0.0834204959943921,0.0036267719411177,0.0,0.0348904801096995,0.4878635256289019,0.0,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,2,2.087860484,3499.9999986853254
1888,0.4423367694097637,0.9389517670701648,0.0184207921772006,0.2648721717972181,0.4613622557801063,0.0362157852837298,0.0660274037222364,0.0184461569584878,0.3490295302283157,0.4420199784146226,0.0083561779174827,1.0,0.5948470918953022,0.3567008958096549,0.2831494496917741,0.9473321231621348,0.0114845687697843,0.4091900379325751,0.0167130619062157,0.0706502983327036,0.8565222598127099,0.0737136356433064,0.023819012087808,0.2045561116344298,0.1003282530013378,0.0334325657901548,0.2040017858226197,0.4879366471923002,0.0,COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21,2,1.947501708,3100.0000035153485
1889,0.5765164760056731,0.7649898736401191,0.025127179872919,0.3195635832250362,0.4479927446644151,0.0118621935246749,0.0097909477214881,0.0221368770507047,0.348901814678244,0.4465167787891472,0.029998971518738,1.0,0.6258663940087307,0.3582316283956453,0.2072377136713593,0.9551736241219634,0.0,0.473806956682318,0.0227977227420484,0.0828510900923551,0.8558587322640178,0.0276419261339603,0.0326113683666332,0.1224171985000225,0.0654095241471157,0.0078247811925409,0.0348151251354869,0.4879704980354034,0.2172269293831082,CCCNC(=O)c1cnc2c(C)cccn2c1=O,1,2.99172567,250.0000000217594
1890,0.9965238983645566,0.936153877046682,0.0359033235020487,0.0575310701973541,0.4986622831410594,0.043851043562059,0.1356892580977104,0.0203673015201376,0.3253513449647304,0.4675003028460141,0.0266452920024256,1.0,0.886529112816005,0.357246336752774,0.3173137057534629,0.848736998783682,0.0227456988644418,0.2676145695027623,0.032574845997737,0.0,0.9966560791722155,0.0521274939287657,0.0673890858398865,0.1181873965179905,0.1192486314362752,0.0204178352414557,0.2040105869224932,0.4131883101198063,0.2039889993327159,CC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N,3,1.7489858230000002,7079.999992362349
1891,0.5745853457736769,0.9387945216985106,0.0184207921772006,0.2410911768792858,0.4994303735086312,0.0473072791171139,0.0110100999509715,0.0540872099674435,0.349109758553946,0.4085707592439441,0.1029075090046458,1.0,0.5222019712909075,0.3572155335412562,0.153927924173876,0.9498888778249184,0.0058740282821991,0.4135731779134103,0.0167130619062157,0.1123581395414466,0.8565501363073149,0.0637299857588875,0.0261430091218933,0.2421836226827555,0.0966224316262274,0.0717140632304702,0.0348409602150131,0.487941873142143,0.0601162865021608,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.300852377,1662.9999981484452
1892,0.4427574543069039,0.9400646394822884,0.0135157069617371,0.0303436955275623,0.2768765414702917,0.0208265225705754,0.1359636368346433,0.0202029477604078,0.3469219892438555,0.3599345105438664,0.0190403006249754,1.0,0.6391669325069643,0.3620777585232895,0.1646243881789561,0.8451524943666512,0.0097643157379881,0.5114722978963264,0.0152727142113108,0.0,0.8550159944034889,0.0109890109890109,0.0185264158951716,,,0.0544138329329595,0.174549470667761,0.4879911701812535,0.0,O=S1(=O)CCCC1,2,1.7211108030000002,2284.0000024494925
1893,0.4414132160936643,0.9579143615772938,0.0147667214315406,0.2383038967797005,0.4879301783496206,0.0244962839219488,0.0104256523952248,0.0167329018434002,0.3491042796841618,0.3172040781736312,0.1148017414896449,1.0,0.4554610625132194,0.3579701091602165,0.1478628340466581,0.9535341771659686,0.0055595223406923,0.526119292009436,0.013397747885275,0.0280895348853616,0.855639420223996,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0860116654671577,0.0348063309652093,0.4880126077939971,0.0,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,2,2.082725067,2500.0000022568274
1894,0.9969774550804222,0.9365193558583954,0.0,0.2750816113677476,0.4002587732596415,0.0651741149767461,0.0111088564638346,6.257541731269304e-05,0.3524264102428378,0.470511186403407,0.0183186704856483,1.0,0.5964067070658907,0.3570954704158314,0.2958120353467205,0.9493038971372773,0.0233054134491944,0.6370315720411679,0.0,0.0,0.9970737239470924,0.0073260073260073,0.0336695247498317,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0609032339746116,0.4130334295924545,0.0,FC(F)(F)c1cccc(C(F)(F)F)c1,2,1.891142304,2751.0000020667144
1895,0.5777352432608709,0.9379052546284692,0.035642035669748,0.2580480253553422,0.5999554999143171,0.0,0.0085115945540082,0.0686205524897457,0.3526750266888699,0.3706648501091577,0.2768734840684556,1.0,0.4799338860388319,0.3598839154091187,0.1161836095957853,0.9629808378221062,0.0,0.5043219525538091,0.0323377812898475,0.202652153852015,0.7218471043786364,0.051062290318154,0.0545415700460925,0.1347005994979076,0.0176765921267132,0.0185178387957772,0.0178312896375419,0.5349791327096483,0.2387543675207067,CC(C)(C)CC(C)(C)Nc1ncnc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1,3,1.782789978,9910.000001954253
1896,0.442270227863089,0.7110277383245823,0.0104119242265286,0.2844131688520359,0.4214598944531542,0.0235816948864559,0.0111650292298731,0.0127756549743119,0.349114267364157,0.4136916783410599,0.029998971518738,1.0,0.4883884173433666,0.3570778095019882,0.1759711088181602,0.9492158974790236,0.0,0.4140440801918965,0.0094466694204486,0.0265811120099755,0.8565201004856143,0.0063445084526332,0.0124119335579225,0.1073453819386514,0.009937452469845,0.0069812980203296,0.0348392894395548,0.487954309723601,0.0,CC(C)CCOC(=O)C=Cc1ccccc1,3,1.463984514,7500.000008453032
1897,0.574517851640483,0.9410166189874916,0.0366198855876006,0.0319091359130783,0.5001880100796695,0.0326887160952503,0.1359211064570423,0.0207763704071097,0.3456765369965254,0.4249301395252265,0.0368463398433003,1.0,0.7342338489280265,0.3572025158629397,0.252532066036987,0.8463195136771974,0.0099489743934044,0.5265138041772737,0.0362349814119717,0.024880933399369,0.8557343236293752,0.0410724330900432,0.0501000648721795,0.1813439501515928,0.147074688976212,0.0140928653272865,0.204001790210944,0.4879326612038026,0.1558699721448637,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,3,1.688232299,7500.000003561664
1898,0.5956815735122809,0.7539062835264467,0.0301431144717828,0.3251584818829402,0.4369268095882979,0.0235816948864559,0.0117526706238422,0.0232093011224943,0.3491449125619078,0.477055868877808,0.0103079165089854,1.0,0.6692888308714852,0.356471599457381,0.22278393742251,0.9463331543581408,0.006048062309157,0.4301451946606054,0.0273486467556257,0.0471268450854866,0.8565248580141861,0.0220989586662641,0.0391991209386412,0.1048201100092691,0.0391923478606474,0.0091875655461438,0.0348394261442921,0.4879536839305842,0.2990821641552187,CCOC(=O)NNc1nncc2ccccc12,1,2.8635155130000003,317.99999990945867
1899,0.5756275930124046,0.7397120497722276,0.0061758942180169,0.2928133317693808,0.4472441443612119,0.0,0.0660856983632125,0.0241469542906377,0.3526405214026659,0.3427739435002856,0.0482058353433089,1.0,0.581879454895872,0.3574446945397937,0.2050432794489861,0.950764143153567,0.0,0.477776310237537,0.0056033476410265,0.085352973795941,0.7186161726435475,0.0307832033890681,0.0259010553624535,0.1384459588995475,0.0349164124699611,0.0250985545021382,0.2040106043773273,0.5352824425696069,0.148677109991849,CCCCN1CCC/C1=N\c1ccc(Cl)c(Cl)c1,2,1.971,3049.1369454212795
1900,0.4421495867890299,0.7078252566572801,0.0140659949721886,0.05467141225393,0.3331048155923832,0.0336788742236962,0.1356942255740402,0.0253081867370363,0.3491196278584772,0.5171630264832474,9.134120781371808e-05,1.0,0.7676013463748896,0.3640721628349454,0.2069564209356632,0.8703367032291217,0.0081936662536493,0.5418997064145752,0.0211921481295235,0.0514471734594843,0.854563801223919,0.0,0.0369410118283839,0.6407247940338903,0.4126901670679685,0.0,0.2040105722105711,0.4881262255253912,0.0,O=[PH](OCCCl)OCCCl,1,2.901,259.98941027509335
1901,0.4425994220402565,0.709716164443697,0.0208238484530572,0.295318514576606,0.3944014223005524,0.0471633897729119,0.005946588225357,0.0244719548651831,0.3488668330550825,0.4038218444721894,0.0779204664341822,1.0,0.5324292206495541,0.3619504025558536,0.1340534963092308,0.9726123626133673,0.0,0.4102513127091026,0.0188933388408972,0.0,0.8568635962213103,0.0,0.0243885331566149,0.0466574788514509,0.024323623532864,0.0,0.0348577354257699,0.4878635162235457,0.0,CC(C)OC(=O)CCC(=O)OC(C)C,2,1.86639794,2750.999999332521
1902,0.4416007634687859,0.937730184939843,0.0215245749124091,0.2442978202227083,0.4798950832630099,0.0363584774466237,0.0101807004339243,0.0230874874768919,0.3488813133310475,0.321035001437663,0.0856362067713114,1.0,0.4960293228111505,0.358165989001097,0.1710030954837684,0.9544799754978676,0.0,0.5208486750046736,0.0195291032847829,0.0798683376910345,0.8558155706430112,0.0795506215317785,0.0177404587394971,0.2953488152274371,0.1538044638847264,0.0703880296790525,0.0348169642074524,0.4879715073434312,0.0,C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O,1,2.982854425,299.99999965844927
1903,0.3449566005088875,0.7042267289127924,0.0,0.2651874404664045,0.2393144360165433,0.0,0.0661201276642354,0.0173862081418057,0.3524658694710766,0.2709719385825679,0.0080257011527572,1.0,0.5999106173045115,0.3627375040568928,0.269695376256413,0.975937197165243,0.0,0.7294872319057443,0.0,0.0514471734594843,0.4298248389766325,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040193756315599,0.7943155066567105,0.0,ClCC(Cl)CCl,1,2.9157387260000003,179.00000002113404
1904,0.5911676161619008,0.9411694217348724,0.0392525584433579,0.0309760022834293,0.4592457674675649,0.0326887160952503,0.1359124380541305,0.0623077436169287,0.3418015229163567,0.4099056551734586,0.029998971518738,1.0,0.7432645355993039,0.3624745241369747,0.1610256863204397,0.8464672608291567,0.0159353717681372,0.528595276236562,0.0386235879384349,0.1116187450956113,0.8586370651563765,0.0,0.0629828701033722,0.0245807982639972,0.017271424783737,0.0,0.2040017877870982,0.4858748470408497,0.2533179399318588,CCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O,1,3.1190208580000003,249.99999991772833
1905,0.5764434324645384,0.9412359470989492,0.0540707456600486,0.0315730405829645,0.5175473099253024,0.0679899123434873,0.1359127952778343,0.0446454900836287,0.3467560031381969,0.4490038618490841,0.0175316273635084,1.0,0.795702797932586,0.3572646702508815,0.259029075436826,0.8463979222765822,0.0267196045658405,0.3932393436892957,0.0520680303873852,0.0265388823119662,0.8566980181534726,0.0223336805018066,0.0760606428110579,0.1228207113137958,0.079828248546726,0.0091875655461438,0.2040017916671634,0.4878739394267647,0.1866809610280541,CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1,2,1.994410968,4201.999996655154
1906,0.5890877096991762,0.711146783634206,0.0097864169916269,0.3708480953303589,0.2919750110318114,0.0,0.0057402844877437,0.0116102892652458,0.3523491959243575,0.2551053219923371,0.0409576424125007,1.0,0.5048191033865701,0.3619485385332511,0.1185585165489325,0.9736737821319948,0.0,0.5394655777214123,0.008879150877319,0.0499744688644416,0.7297398553600002,0.0,0.0126907242874218,,0.0048356959214902,0.0,0.0184097897268372,0.5301446079144007,0.2985991498472787,CC(C)=NN=C(C)C,1,2.423559582,423.00000038255695
1907,0.5741374639568015,0.9379812001867373,0.0012826857222035,0.2455907321867226,0.4630787567969778,0.0,0.0116064717660296,0.0248638098914518,0.354511511857881,0.2956768811112722,0.0840603439311749,1.0,0.4344956770874638,0.3567465741481183,0.1594069289409692,0.9476041577904945,0.0,0.535588946884271,0.001163772202367,0.0501208538930757,0.7120552480685417,0.0548624779768068,0.0071883690873417,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0175114108091401,0.5355624741018378,0.0712145791111748,Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,2,2.568380304,690.0000005531267
1908,0.4423084420107894,0.744091945510544,0.0140659949721886,0.2922910199517033,0.443546305731704,0.0353011962482369,0.0661216057298488,0.019454453114988,0.349102376710087,0.456145127018292,0.0292568759261472,1.0,0.6655409419607988,0.3574547940870958,0.2522163113303919,0.9505819750726584,0.0059250464290919,0.3955343878902414,0.0127619834413893,0.0265388823119662,0.856542481895983,0.0181055276248427,0.0366514389779577,0.1102156358072921,0.0562755487149115,0.0045344860777466,0.2040193859430341,0.4879380352044948,0.0,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.811441222,481.000000479208
1909,0.5745998179466498,0.7268048196132156,0.0060452503018666,0.2698490583772955,0.3859468873403564,0.0,0.1358644836642736,0.0244326791807417,0.3490465477719709,0.3163989407745309,0.0103079165089854,1.0,0.5752830191860313,0.3572087984811656,0.1893444659041134,0.8453299449174282,0.0,0.4897611947632093,0.0170111887358344,0.0865446392749989,0.7127307419283215,0.0125062767852494,0.0189896189809554,0.0745476722007912,0.017271424783737,0.0060459814369954,0.1745121558026955,0.5355210002984689,0.191326082649373,Cc1cccc(NC(=S)N(C)C)c1,2,1.946056825,2200.000001268914
1910,0.5736040175001615,0.764391487645459,0.0328945545240404,0.2811845708891828,0.5132215958103729,0.0706023924964739,0.0104330315735199,0.0388463308126635,0.3488887751990117,0.4343808990279512,0.0599066018296624,1.0,0.580681845636794,0.357779601495612,0.1705980071793657,0.9526980994988122,0.0177241211403831,0.3778132909412349,0.0298450099674933,0.0498463261947567,0.8569060725786793,0.0200628419829468,0.0450102481966758,0.1689633558587532,0.1997104411046825,0.0091629536516826,0.0348649533919808,0.4878635273516575,0.0482694940388406,CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1C1=COCCO1,2,2.261552355,2001.0000021232281
1911,0.5777398226721828,0.7264432923241114,0.0352303093885468,0.216310683335553,0.3522816225452383,0.0069860940968593,0.0006017166089704,0.0313134423349986,0.3140697169127393,0.3174084116433427,9.134120781371808e-05,1.0,0.5606594053846492,6.933134621966985e-13,0.1187036173505834,0.996585432465956,0.0,0.4853776609595968,0.0319642247804457,0.0616637058756298,0.7127783125762834,0.0,0.0311614443619063,0.2196155437903856,0.0072535438822354,0.0,0.0177280580612922,1.0223488722260754e-12,0.5332330253035565,[H]/N=C(/N/C(N)=N/[H])N(C)C,2,2.1111515730000003,999.9999997263918
1912,0.5749422224624714,0.710365483479013,0.0220629862032106,0.3328568284136776,0.2987700250050758,0.0354438884111308,0.0051543152381443,0.0185386688250783,0.3489077106500415,0.4898800196276062,0.0095658209163945,1.0,0.7277846665169796,0.3624747016459081,0.2774913413041439,0.9755539234666492,0.011973108738249,0.4967100822809919,0.020017600258616,0.027187367914746,0.8573423841948792,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0040557676451471,0.034866738313729,0.487942489101572,0.1539752173012786,O=C1CC=NC(=O)O1,2,2.1239361480000003,850.0000005017358
1913,0.5772639287483481,0.7753429136964561,0.0244739602921672,0.1142313498498178,0.4599902606230936,0.0,0.1357757618204551,0.0352140351206364,0.3488937136398104,0.4711618153150613,0.0165097919727619,1.0,0.7452184909849395,0.359860542004683,0.2326778941089599,0.8479797755542374,0.0,0.470430059104542,0.040380021910526,0.1406300994791955,0.855915647111239,0.0509743721114812,0.0534376117094114,0.0725010987164638,0.0599266313583953,0.0797581276777262,0.1745148555027978,0.4879707581938228,0.280862658970829,Cn1c(=O)c2c(ncn2CC2SCCS2)n(C)c1=O,2,2.211152562,1835.0000009286675
1914,0.4399752989168157,0.9679753942715738,0.0049605099071636,0.2257496991151611,0.4655513743347532,0.011719501361781,0.066422714347459,0.0310188934335773,0.3540079076549947,0.3821766892327323,0.0452782148796512,1.0,0.6577614684797162,0.3588737752220864,0.4637238980319346,0.9572324618140928,0.0302112534924433,0.5326007402150031,0.0045006375603886,0.0517788028056728,0.8537617690553116,0.3642784059977964,0.0534347538827571,0.1300348309060054,0.1071078164083419,0.3022210379168829,0.2040645065668147,0.4882434037662655,0.0,ClC1=C(Cl)C2(Cl)C3C4OC4(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl,1,2.967208884,457.00000013174383
1915,0.5815750712572318,0.7459459763385947,0.0250875908074189,0.3337106691324016,0.3575046308747953,0.0248148841216949,0.0109663357004581,0.0102015890562109,0.3473412589144263,0.4655925817559834,0.0103079165089854,1.0,0.6711374319941064,0.3571959642121612,0.2327576593380426,0.9497968362066492,0.0048868076169572,0.5258286480302369,0.0227618038469136,0.0265388823119662,0.9952008188028426,0.0154168328399009,0.0238380998472931,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593744412524,0.4852874734120742,0.1141329674447581,Cc1ccc(O)c([N+](=O)[O-])c1,2,1.658740857,3360.0000038031476
1916,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CCC=C1c2ccccc2CSc2ccccc21,1,2.81727295,450.000000497621
1917,0.5747420605567883,0.7442932959536143,0.0249688236109186,0.3153596050124079,0.4159087823172391,0.0227906934468565,0.0110042678657649,0.0109470005455328,0.3488261037523261,0.5026396774375785,0.0292568759261472,1.0,0.6197311679093069,0.3571646859893264,0.2267495207189824,0.9496216913736932,0.0057133850297982,0.4265206467357516,0.0226540471615092,0.0524282837148027,0.8580519866209209,0.035789035019751,0.0252152985878814,0.1308976437904095,0.0610292439899824,0.0139159482636618,0.034886158217168,0.4877628289074386,0.0845255425490103,CCCC(=O)c1ccc2[nH]c(=O)oc2c1,2,1.768136825,3500.000000007804
1918,0.5736090222692856,0.7461292559575198,0.0195292860112037,0.2288068469421614,0.4465388327908738,0.0244962839219488,0.2092161779858105,0.0111961671869409,0.3491353648547699,0.3905533088804541,9.134120781371808e-05,1.0,0.6891166827148242,0.3572488620661114,0.3232101092679312,0.949655623106336,0.0,0.5601287797732042,0.0177187909699897,0.0640150561801103,0.8556471098503703,0.0279231096251504,0.0302165454253083,0.1810273308207143,0.0705467826163804,0.0112819549522427,0.590905276311083,0.4880122901047975,0.0704002677364826,O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O,1,2.956622829,409.99999962288325
1919,0.99652388390455,0.9361540000832216,0.0049367564678635,0.2753926526470257,0.5292934372725993,0.0443065588501541,0.0117261782747601,0.0138657597339222,0.352441091762527,0.4643679356402603,0.0275947462026169,1.0,0.5913664769762811,0.3568452515672477,0.2402185193269306,0.9480856341045212,0.0116527067245972,0.3750906581005125,0.0044790862233077,0.0535126528546587,0.996618313353772,0.0375323920150038,0.0308368400524897,0.3693291218622875,0.1084841805237515,0.0252880485976612,0.0608763558299741,0.4131883424307421,0.0514379783525152,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(C(F)(F)F)c1,2,2.583666834,999.9999999517711
1920,0.5749603310503673,0.7634055323563751,0.0164136265563451,0.1126355094097794,0.4795569825817537,0.0118621935246749,0.1358737063770924,0.018423908302665,0.3491621377490271,0.3782742936392886,0.0379892600421372,1.0,0.6030909572728901,0.357164436636497,0.2459159028065289,0.8450220535224097,0.0,0.5202943132512229,0.0250354699089455,0.0700138318983132,0.8556426249573688,0.0517125387116118,0.0265507790624295,0.2608270420791906,0.1429479096401262,0.0608074027765324,0.1745125526139294,0.4880207362069506,0.1225655763351915,O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1,2,2.171,1999.2673476952566
1921,0.5740883929528635,0.7069573586078802,0.0150636394227914,0.2702369420854312,0.2666720494210046,0.0,0.1358644444266594,0.0118466577262132,0.3417623186307378,0.3098467951918652,9.134120781371808e-05,1.0,0.6391669325069643,0.3596922712955602,0.1702350715665265,0.8453271264373498,0.0,0.6413394838360384,0.0251935130475386,0.0286317194552897,0.5846746209230502,0.0,0.0175037720758646,0.0105399478433887,0.0823457121221682,0.0,0.1745121532999075,0.5356562999781849,0.3203625623807615,C=CCNC(N)=S,1,2.764135018,200.00000010591106
1922,0.4422707405653501,0.7071283162627429,0.0104119242265286,0.2753903347864848,0.3670889997460329,0.0235816948864559,0.0072306349985066,0.0127756549743119,0.3473116363020423,0.3914807104860157,0.0686389859456524,1.0,0.4669148854654289,0.3607714844895537,0.1070075998095087,0.9672666314659378,0.0,0.4102353391146159,0.0094466694204486,0.0302896683678868,0.8565172047435387,0.0,0.0120783098178151,0.0543052532032471,0.0048356959214902,0.0,0.0348392855986437,0.4879543480782542,0.0,CCCCC(CC)COC(C)=O,2,1.626610202,4070.0000041378576
1923,0.4417941938685064,0.9390598800259512,0.0281319899443773,0.2482301464007929,0.5017076913383643,0.0706023924964739,0.0660274673425528,0.0451489577215486,0.3488914502330507,0.4310777229010316,0.0465286449380761,1.0,0.6128179408929618,0.3571952662916798,0.2178191652345977,0.949539375028677,0.011618231437381,0.376741337650978,0.0255239668827786,0.1397109906509772,0.8559676689109048,0.0785207634120362,0.0437261765325499,0.1203541002756745,0.1942743828671537,0.02722951560846,0.2040017879515492,0.4879714853021235,0.0,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OC)CC(=O)C[C@H]1C,3,1.549966474,10000.000001398586
1924,0.5736614916172316,0.9349713319149454,0.0150636394227914,0.2696066750621918,0.3327782176933869,0.0,0.0067978395063239,0.0188937847797926,0.3524240990195488,0.2157113623804472,0.0578631915832049,1.0,0.4516183269953444,0.3610530081599483,0.0790390110326216,0.9688095484124098,0.0,0.6397165182807063,0.0136671395987859,0.0242314524902392,0.5837615477582285,0.0,0.0120855086845904,0.0259059694501715,,0.0,0.0174621750462023,0.5356686815450259,0.2274872599520465,CC(C)(C)NCCCCN,2,2.25066693,809.9999998698563
1925,0.5742369668393927,0.9391023683908988,0.0390585720224074,0.2639868653180204,0.4781320692707324,0.0489925678438977,0.0114584397270048,0.0224550427746579,0.3489184260035501,0.4131076338816047,0.0082645062625279,1.0,0.6476066023612945,0.3569624015018871,0.2621527321793215,0.9486356216995276,0.0173476362756684,0.5621981375811791,0.0354375819399795,0.0,0.8558315608496591,0.0606280408201266,0.0369101365500253,0.2081613909594419,0.060230018566961,0.0244472805587277,0.0348198565087255,0.4879712928084111,0.1201646790361847,O=C1NC(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)N1,3,1.578671294,7499.999997640776
1926,0.995656515887019,0.937763115978556,0.0160494071537441,0.2486100337426603,0.5276861248965568,0.0353586364180732,0.0115795758115222,0.0353637280099273,0.3491222164839608,0.3513573550374896,0.0753279598151849,1.0,0.546716777807694,0.3568892893292179,0.1929348630276779,0.948272016843122,0.0,0.5276836449000233,0.014561520087642,0.0788598696875672,0.9951928055111906,0.0578677687250485,0.0251405114780174,0.3190512567196387,0.0873961061010331,0.0258062219520783,0.0608287885464855,0.413259534077762,0.0504346877234025,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCCC(=O)c1ccc(F)cc1,2,2.581484297,999.9999992880132
1927,0.4542398036160839,0.937028604325484,0.0146162829826401,0.2680583187464397,0.4951429501218447,0.048369475748953,0.011303477467075,0.0113866123664087,0.3524195929949527,0.3185454542906859,0.1353164410582072,1.0,0.4860996337638378,0.3569811786645102,0.1327829521226369,0.9487347069579962,0.0111190446813847,0.5582099289776803,0.0132612560837628,0.0,0.8677478604817238,0.0073260073260073,0.0258766839370578,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0356195245010399,0.4829891981410646,0.0,CC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)cc1,3,1.52949985,10000.99998865837
1928,0.996523600611188,0.9361528694056436,0.002565371444407,0.1188470768272109,0.5008139235718065,0.032587057488373,0.1356457940005733,0.0324965859004493,0.3524231235213531,0.464846521906428,0.0331269072643577,1.0,0.6416644836306781,0.357245406419675,0.2237816908687842,0.8492505543051961,0.0116527067245972,0.4942191883329878,0.0114150248738348,0.0714648214917244,0.9966173916928548,0.0341828646748677,0.0381031044089848,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745017017498017,0.4131884715067934,0.1116904767350705,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,1,3.27989498,185.00000000495766
1929,0.5732579398790476,0.7460626795616218,0.0311249232961855,0.2954287166523376,0.4240399942724332,0.0471633897729119,0.0109194188051811,0.0184268303756598,0.3472412749609017,0.4684466085989819,0.0295314241124171,1.0,0.6278189788561824,0.3572543835318714,0.2035089470702378,0.9500151458738292,0.011973108738249,0.4156297165023774,0.0282394353549684,0.0,0.8569109825264521,0.0094099417609976,0.0302005787512324,0.0897865352389918,0.0599266313583953,0.0060459814369954,0.0348578980120204,0.4878630803766508,0.0664812914787485,CC(C)OC(=O)c1ccccc1OC(N)=O,2,1.95080866,2499.999997485097
1930,0.4394263022474505,0.9361478431225252,0.008008867950672,0.2687048323761898,0.3398833024598953,0.0126340903972739,0.0110080770956031,0.0052246875684245,0.353415357053571,0.2980341528763364,0.0287893285198262,1.0,0.4704288945375373,0.3571969210005711,0.168285433908896,0.949792826866824,0.0055595223406923,0.6076157789283156,0.0072663924857671,0.0,0.7121725027546294,0.0044862449501523,0.0056030776829535,0.0392661070671372,0.0510179336975878,0.0069812980203296,0.0347353709666377,0.4883122768147864,0.0,CC(C)(O)c1ccccc1,2,2.020214623,1299.999999799465
1931,0.5739608623883334,0.9423489708888018,0.0257606049209208,0.0212401872812524,0.4802844596396441,0.0544032134348342,0.1429071298184627,0.0405304475345989,0.3468056414446859,0.4689438038032563,0.0277482026646801,0.8676062858144834,0.7824051581469404,0.3574577948672158,0.2150765449832448,0.8269885320047875,0.0166177671373325,0.447917118279423,0.0414324455379752,0.1976617228768551,0.8551630034718046,0.0132021622020601,0.063941566407252,0.0845762194576071,0.0239506741958061,0.0052359735152472,0.20400179363819,0.4879416592227191,0.0595436766469569,CCN(CC)S(=O)(=O)c1ccc(OP(=S)(OC)OC)cc1Cl,1,3.889690432,50.00000002135544
1932,0.5737759426954143,0.941387628052569,0.0733981274372018,0.0320241081095543,0.6386214154212119,0.1113444070614346,0.1359585911476863,0.0379784305836407,0.3449565383228462,0.4588637061159157,0.0145387629168595,1.0,0.6565125473889347,0.3565869714831322,0.2946729339528373,0.8461020225876626,0.0200862138970232,0.4109776929166263,0.0726136384044826,0.0984393644576202,0.8562662813852807,0.0742899568880832,0.0875815022522489,0.711068713986564,0.3106523063741578,0.0381652578210341,0.1745611029367721,0.4878236837962287,0.0504024082804254,O=C1c2ccccc2C(=O)c2c(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)ccc(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)c21,3,1.934181755,8550.000000554071
1933,0.4422707696464478,0.7069597417606782,0.0104119242265286,0.3102981829039226,0.3649795391234136,0.0235816948864559,0.0088761398491751,0.0127756549743119,0.3417625588553854,0.391996568877884,0.038731355634728,1.0,0.4924846045054522,0.3592056517359879,0.1426021339562097,0.9596163075711402,0.0,0.4145235218650994,0.0094466694204486,0.0302896683678868,0.8565173096877248,0.0,0.01205934931436,0.0198632646034139,0.1399420668643643,0.0,0.0348392861003195,0.4879543489902873,0.0,C=CCCC/C=C/COC(C)=O,3,0.7290000000000001,31399.225366726136
1934,0.4403443145071268,0.7403022765917885,0.0109622122369801,0.269986969221397,0.4541278443772457,0.035158504085343,0.1358647371914626,0.0257129636181543,0.3491063599445975,0.3833378575758525,0.029998971518738,1.0,0.562880493468298,0.3570605742286559,0.1874071405748521,0.8452623364602637,0.0,0.3778743137324555,0.0214723155115748,0.0,0.8539632200280396,0.0126890169052664,0.0251725191611905,0.1454465910406849,0.0305022958324329,0.0052359735152472,0.1745121587697068,0.4881758034545245,0.0,CCCOc1ccc(C=CC(=S)OCC)cc1OC,2,2.4434395980000003,1009.9999998784987
1935,0.4426362920849753,0.9382085034362512,0.0281319899443773,0.0243679200961457,0.4505479902113922,0.0673577484473925,0.1392620122707477,0.0319180027549451,0.3514334092021331,0.4632898621061814,0.0409576424125007,0.709122630487926,0.6987014759048973,0.3637467080885989,0.1643299603723872,0.8407558750201308,0.0134944542294996,0.5402255900749829,0.0507462150464251,0.0,0.8550453770413546,0.0,0.065617758930575,0.0896593703181609,0.0239506741958061,0.0,0.1745917630986195,0.4879882563333988,0.0,CCOP(=O)(OCC)SCSP(=O)(OCC)OCC,0,4.441465324,12.749999989053695
1936,0.4423196673455332,0.7438327801194144,0.0220748629228607,0.2868929921176288,0.466116623678148,0.0479352866455109,0.0124876342771618,0.0318037532398401,0.3490993377541293,0.4013089169599324,0.0190403006249754,1.0,0.5369683939207525,0.3558940984914705,0.2026687163977088,0.9434197493943268,0.0,0.3751161337182966,0.0200283759271564,0.0,0.8565384219173819,0.0246018744816055,0.024290125981114,0.2146414476056843,0.0794975898013985,0.0104719470304945,0.0348434116697556,0.4879303710268688,0.0,COc1ccc2cc(C(C)C(=O)OCCO)ccc2c1,2,2.202722692,1720.0000019151041
1937,0.5770048904856753,0.93793970928536,0.0372335161028523,0.256561502844803,0.5558888606177107,0.0581984034240993,0.011176733424369,0.0123791035906664,0.3253595861227994,0.4121396284761786,0.0392804520072678,1.0,0.5921438064398439,0.3572319488928789,0.2366763652921494,0.9499383857543818,0.0178577838079798,0.3710866499692288,0.0337817208742658,0.0774155181470235,0.8566567721048616,0.1363959369695597,0.0452758845928809,0.2829837155357713,0.0973919595046583,0.151806386318185,0.0348515270657619,0.4877145428285486,0.0711406157588275,CC1(C)C(C=NOCc2ccco2)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.688817671,91.00000005730665
1938,0.5751449781184175,0.7438367119499069,0.0242601793384667,0.3368690660388797,0.3769721204030182,0.0226480012839626,0.0107283332694902,0.0122879927188453,0.3526836964936017,0.4105955657899022,9.134120781371808e-05,1.0,0.6710056346493736,0.3573781551806465,0.232909020557187,0.9506630134699646,0.0,0.3753312471668388,0.0220110989385966,0.0265388823119662,0.8557527246391956,0.0365651943486784,0.02563170242146,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.034809255081123,0.4880014128967782,0.1977422240503862,COc1ccc2oc(N)nc2c1,2,2.215277926,999.9999989109148
1939,0.4423411887016233,0.740312976996397,0.0177200657178487,0.3294759533181641,0.4028993257209665,0.047020697610018,0.0109187775707509,0.0129637405902074,0.3473636627100222,0.4552763479534349,0.0200569444038362,1.0,0.5780381147956104,0.3572525665095219,0.2261227081514406,0.9500028682670252,0.0,0.4150440276086813,0.01607729746233,0.0302896683678868,0.8565608775638001,0.0272792281255062,0.0256734404557135,0.1151399568979307,0.0305022958324329,0.0126407582727362,0.0348451056198077,0.4879225497786004,0.0,CC(=O)OCc1ccc2c(c1)OCO2,2,1.965998621,2100.000000713
1940,0.4433058130843852,0.9356569745938216,0.0416476969061145,0.2541765059218944,0.7183289547702438,0.0943267795458238,0.0103052687684528,0.0509148936453098,0.3488704733455975,0.4095738145422362,0.5715285060930292,1.0,0.4389708056252785,0.3591371986831165,0.1164734978966585,0.959293994557267,0.0053748415262029,0.4111715798552017,0.0377866776817944,0.1123581395414466,0.8574908331123615,0.0,0.0502301461555056,0.3280361035036792,0.0145070877644708,0.0,0.034896463891446,0.4878635337449282,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,2,2.637498823,2751.0000011910015
1941,0.5768175190342453,0.7610372365481306,0.02184128743641,0.2980105603064243,0.4686381569063289,0.0235865711015908,0.0660274082727112,0.0232143245535317,0.3491338202541398,0.499747794131049,9.134120781371808e-05,1.0,0.6652635709459677,0.3569988559154177,0.2861039982691915,0.948851204715926,0.0,0.2449832430767956,0.0198164544458612,0.0463115495032625,0.995193398991833,0.0216648962018657,0.0316352040312177,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017861976059,0.4876928593904971,0.1309651153783821,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,2,1.855394967,4000.000002262154
1942,0.4433982181540026,0.9412042990466004,0.0171697777073972,0.0319515912390986,0.4468384515943558,0.0311759196087684,0.135909115671976,0.0085720004606992,0.34688177307141,0.4751570034108952,0.0073150520623366,1.0,0.7259638589242094,0.3574576755241941,0.3316637919981437,0.846293829898736,0.0100431069485116,0.4862084720033551,0.0185880282322515,0.0219728006738215,0.8555168394582904,0.0206792371189807,0.0374104119307557,0.1270071127842815,0.0316580526978606,0.0122172715355769,0.2040105815948505,0.4879656008819177,0.0,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,2,2.481680494,999.999999218705
1943,0.9956565483241492,0.9379260541263804,0.0263821532492725,0.2583152131776994,0.5188671795767072,0.0345867395454742,0.0109893706769467,0.060465940118407,0.3472885199012721,0.3605520466695642,0.074585864222594,1.0,0.5898187125952759,0.3572292750117014,0.1663072814188819,0.9499262295443206,0.005497857406268,0.5276770459794669,0.0239363517178211,0.1096917226253821,0.9951928409753282,0.0278541768540748,0.037975484679125,0.1697947455935455,0.01864013231114,0.0354204492012401,0.0608287882429404,0.4132595119440342,0.1430767769717136,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2,2.52537804,1119.999998788015
1944,0.4422613752721405,0.7033547725625762,0.0104119242265286,0.2844135252884509,0.2911396765264202,0.0235816948864559,0.0069056625976954,0.013284044807376,0.3417730393368294,0.4761446684298258,0.029998971518738,1.0,0.5048191033865701,0.36099498598967,0.1143505040082547,0.9683653950812806,0.0,0.4113305141499727,0.0094466694204486,0.0,0.8552737248752666,0.0,0.0120064023425361,0.0193631205988878,,0.0,0.0348391409480259,0.4879544751936655,0.0,CC(C)CCOC=O,3,1.072061505,9839.999998293371
1945,0.5747147410734545,0.935432166954458,0.0191690255151527,0.2612192116328914,0.583522794566669,0.0353011962482369,0.0117528040625479,0.0167971046359763,0.3490757379760899,0.4289405449521599,0.1943080571212463,1.0,0.4757014725642754,0.3566286639370197,0.1475196853960116,0.9469569765791732,0.0,0.3823831565835178,0.0173919290242632,0.0785581194665064,0.8566417795638596,0.0366802382286902,0.0261496563342576,0.3227160211433129,0.1614695376938993,0.0143621433199562,0.034841466818244,0.4879392777646895,0.0320954726881633,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.728969819,10001.000001404156
1946,0.4408158038449072,0.7051156583909463,0.00730814149132,0.2883621511241971,0.3934154663496692,0.023439002723562,0.006998991385379,0.0207954452883005,0.3524254089219521,0.303637601807153,0.0953852346661622,1.0,0.4446878179643812,0.3610585830385759,0.0927137868084769,0.9686842220524506,0.0,0.5042907245824673,0.0066306280418814,0.0622072743309023,0.8539662567984145,0.0,0.0124028036407011,0.0274336764861999,0.1232809334390698,0.0,0.0347880746639743,0.488181772666713,0.0,CCCCCCCCCC(OC)OC,3,1.43101619,7499.999991798188
1947,0.5769660178651697,0.7541579870677325,0.0130723094281359,0.3174506362473893,0.416320884827158,0.011719501361781,0.0125097581627079,0.0072497633910528,0.3252546017572748,0.3527665337074049,0.0095658209163945,1.0,0.5403395918664424,0.3558608867841796,0.2481369324183237,0.9432607590180292,0.0,0.3751311210811601,0.0118604191735062,0.0,0.8535875600708591,0.0246018744816055,0.0120428045339043,0.1863919857817235,0.0479013483916122,0.0104719470304945,0.03475717545757,0.4882212264531241,0.0719257170732646,COc1ccc2cccc(CC#N)c2c1,2,1.855497798,2750.9999990183505
1948,0.4423448637946843,0.7470348657781887,0.0251786456580692,0.3189565290091652,0.4770203466267161,0.0480779788084048,0.0115343611280921,0.0171051647851753,0.3472660976938398,0.4032532081570834,0.0292568759261472,1.0,0.5426061233686406,0.3569698941792073,0.2525326953386321,0.9486699322525092,0.0059250464290919,0.412791187945368,0.0228444173057236,0.0524282837148027,0.8558586773457083,0.0291736436478901,0.0242219192234899,0.2818983202034297,0.1280977933490423,0.0104719470304945,0.0348457307946799,0.4879093821163769,0.0,Cc1ccc2c(c1)CC(=O)c1cc(CC(=O)O)ccc1O2,1,2.937485586,325.9999999528187
1949,0.9956565496280192,0.7670431565422332,0.0260416872859716,0.2860292465881179,0.516564890562515,0.0353586364180732,0.0116895564695364,0.0539090088559451,0.3472757387105891,0.45660710411682,0.0381721365734523,1.0,0.6474441027281438,0.3565503418179281,0.2035436509511337,0.9466669370243048,0.0170876751577291,0.446962766854045,0.0236274492196619,0.1916315716551994,0.995193500376025,0.0682093562163715,0.0453984554253981,0.2617519466837295,0.156047894682734,0.0502890519728546,0.0608287890145076,0.4132594904492193,0.1599884244662597,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,3,1.680518018,7499.999995978204
1950,0.5732476785654808,0.741482155348254,0.0250677962746689,0.3361841143826457,0.4262620267707718,0.0244962839219488,0.0113855135958227,0.0110708833688522,0.349162563921847,0.3716962256208456,9.134120781371808e-05,1.0,0.5805189942685842,0.3570080346400742,0.2497089054686879,0.9488272215959602,0.0,0.535024338195045,0.0227438443993462,0.048677497658882,0.8556470267554114,0.020597102299143,0.0176090084461456,0.1794447778928274,0.0654095241471157,0.0122172715355769,0.034806318521357,0.4880126075535836,0.068607383425894,Nc1ccc(C(=O)c2ccccc2)cc1O,2,1.7847924830000002,3499.9999987151864
1951,0.5747725353358109,0.762739614002019,0.0332627328331914,0.2519433517289744,0.542659849260447,0.0596547880072919,0.011736493761413,0.0683848169802545,0.3490196851374831,0.4038764176147378,0.0554439055853811,1.0,0.5816349325089825,0.3566232530139813,0.1821963052623225,0.947005640562444,0.0179914464755764,0.375272228123233,0.0301790556922468,0.1875131583160574,0.8565544154802259,0.0860580414369552,0.0452625034583659,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.034847628177679,0.4879185437789657,0.0920371467836026,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC,1,2.937191117,478.999999974456
1952,0.5740460855533589,0.9391056157580624,0.0153486806943922,0.2506311527415584,0.4721668042347926,0.0353011962482369,0.0103591029044071,0.0499177060636753,0.3491396275043771,0.3992092743764515,0.0551693573991113,1.0,0.5575892082039148,0.3579079639682419,0.1784641202650617,0.9532904907812996,0.0,0.4154212994900471,0.0139257556437563,0.0856247580235773,0.8565346377709687,0.0766263223615412,0.0265228823424928,0.2169761207355073,0.0525069435678492,0.0551930023890752,0.0348414207117262,0.4879385931435043,0.0713181360656125,COC1C=CC2CCN3CCC4=C(CC(=O)OC4)C23C1,1,2.934731948,319.99999999662697
1953,0.5756379264339844,0.7389983215243773,0.0061758942180169,0.2981275249342562,0.4589645590291848,0.0,0.0660274167625335,0.0241469542906377,0.3548183543475821,0.3217629231654829,0.0097486974477096,1.0,0.5543853131158842,0.3572591700393108,0.2437665746114303,0.950042313471923,0.0,0.4859826454402633,0.0056033476410265,0.103574988413842,0.7179767353438203,0.0346052354515135,0.0201118630866298,0.1945276070706831,0.0256924896526316,0.0261639408020706,0.204001785658845,0.5352841774817789,0.1412895977061795,Clc1ccc(CN2CCN=C2c2ccccc2)cc1,1,2.830529326,400.0000000185102
1954,0.5741139596276679,0.9412009206152926,0.0299728814901324,0.0305840156886371,0.4972336304563902,0.0444082174570313,0.1359641411858199,0.0584549826867546,0.3467301674904536,0.4014506886582006,0.0556124227291469,1.0,0.6273463907443246,0.3572504061571928,0.1709817525200412,0.8450786125127708,0.0097643157379881,0.3763844235048692,0.0302041989188412,0.0550633054280542,0.8557511940334809,0.0283605614858433,0.044810818278265,0.1686473383120326,0.0562755487149115,0.0333351560156025,0.1745494803693398,0.4879305502372797,0.1089916518742737,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,2,2.227362641,2099.9999995374287
1955,0.4414008811273209,0.9361355368172448,0.0067578534808685,0.2185330105377315,0.2713724998723041,0.0118621935246749,0.2092171752685137,0.0091774948017279,0.3472372716914616,0.3427012552960866,0.026905310614614,1.0,0.6773267710175536,0.3612604734495067,0.262488140084378,0.9677718994023008,0.0042921966811257,0.5436158864111714,0.0061313553995079,0.0,0.8556404922055103,0.0,0.0165561853349848,0.0194178696575953,,0.0,0.5909052756807116,0.4880212589009741,0.0,CC(C)(Br)C(=O)Br,2,2.438293064,837.9999991831891
1956,0.4428621964219965,0.937864334963126,0.0177200657178487,0.0307403986927719,0.4545103208284318,0.0448711045117825,0.2092865033793114,0.014436951364793,0.3513481744468471,0.5701211302023483,9.134120781371808e-05,0.830861402900964,0.8469661070672385,0.357103468878188,0.3333812774256458,0.8698212108655453,0.007764696462892,0.4720838167562719,0.0196009410750525,0.1085188238341649,0.8551071680420519,0.0154168328399009,0.0552041126234168,0.0953070480613632,0.0701041921780055,0.0052359735152472,0.5909067998849701,0.4881025367689917,0.0,COP(=O)(OC)OC(=C(Br)Br)c1ccc(Cl)cc1Cl,1,3.402610971,179.99999983629303
1957,0.5745587439128708,0.7271861445147547,0.0120905006037332,0.0951798605297428,0.4748713207316745,0.0,0.1391816208270786,0.0691688567899116,0.3488649490805524,0.3121099922169109,9.134120781371808e-05,1.0,0.7072662847870732,0.3639573913182857,0.2616452694658307,0.8341032535313581,0.0,0.4815895175695776,0.0934250462455774,0.1805908506618391,0.7129087651378564,0.0,0.0756331909398098,0.0281939517408935,0.0154739299563661,0.0,0.1753876612266601,0.5354932399250125,0.2251417109381494,CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C,2,2.176879993,3000.0000017900156
1958,0.5749665525705348,0.9389191846065758,0.0366673924662008,0.256900766889238,0.6077687374767204,0.0480779788084048,0.0122526842858992,0.0526793333638589,0.3489249390289378,0.3829209382359949,0.0083561779174827,1.0,0.5637091123899822,0.3567999769656705,0.2462664802869382,0.9478892303311108,0.0290556354694891,0.4904934738245356,0.0332680806738384,0.1614827891356397,0.8558707399519925,0.14931825859445,0.0451803052765852,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348209988727566,0.4879716182367963,0.0915970309573942,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,4.801373978,9.00000000966581
1959,0.3445452877799495,0.704331644109845,0.0,0.2705203218463229,0.2469459154093756,0.0,0.0660252283498108,0.0054981931034343,0.3548457667027517,0.2599456894340364,0.026974660569919,1.0,0.5049266387897957,0.3594161203219292,0.1927072203532637,0.9605893331109632,0.0,0.6627313900000062,0.0,0.0,0.4588284164608806,0.0,0.0057502031908565,0.0365114503477506,0.0837634677879529,0.0237481436445683,0.2040017800902352,0.7892663154987773,0.0,ClC1C=CCC1,1,2.506,319.88579130301076
1960,0.1807738743751155,0.4710115853319995,0.0,0.2215700962447724,0.0971598494714073,0.0,0.2092860356824657,0.0043480786674283,0.3489240652223701,0.219344528929543,9.134120781371808e-05,1.0,0.5930690893729846,0.3674479203024621,0.3969065005159141,0.993359479487275,0.0,0.7685596050792578,0.0,0.0,0.2861369673329229,0.0,0.0106560359696318,0.0508803414741729,0.0145070877644708,0.0,0.590906795122284,0.8019465217768906,0.0,BrCBr,1,3.206713466,108.00000010773137
1961,0.5760509914668479,0.7581904497570644,0.0233140006730141,0.1172621666484246,0.4808643096091549,0.0364649911756295,0.1356452840506117,0.0346460959001394,0.3491008382499725,0.3688039914237189,0.0960767802759262,1.0,0.5667246645995341,0.3583147889631398,0.1470467583017015,0.8493698064040919,0.0,0.4623175362062164,0.030240117813976,0.0791462733623361,0.8556665609297545,0.0160413042753415,0.0313373154169589,0.1746075489234733,0.0925901242724322,0.0078539602728708,0.1745016985664309,0.4877251750175667,0.0568210798735896,CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O,2,2.087711934,2676.000000796987
1962,0.4405352179447293,0.9361131661954192,0.011662938696332,0.2377499693304275,0.3162752289574645,0.0243535917590549,0.0665450714730137,0.0220957974744759,0.3524220325461843,0.3935143583818291,0.025185613007775,1.0,0.7207578537186394,0.363740317042067,0.2395073641757282,0.9811476024681486,0.0100078064417529,0.5276825875210149,0.0105817065067078,0.0289035036829259,0.8533608409887908,0.0,0.0286306443745215,0.0064543735329626,0.0140064392381388,0.0,0.2040281757537717,0.4882167903803167,0.0,CCOC(O)C(Cl)(Cl)Cl,2,2.342101777,879.9999991793281
1963,0.9956563155391068,0.7668831173298515,0.0234763158415645,0.286022806158668,0.4607378014271188,0.0353586364180732,0.0660273658050117,0.0158757816960672,0.3472811611223074,0.4563039905153119,0.0279555612722805,1.0,0.7406199807601453,0.3565601523406775,0.2927953253092646,0.94662836808043,0.0170876751577291,0.4470699127800416,0.0212999048149278,0.0771046938340405,0.9951931430710218,0.0608636378048751,0.0364520722235486,0.1881614208043907,0.156047894682734,0.0394062853862627,0.2040017860252341,0.4132595691372703,0.0732380872991271,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,2,2.684072039,583.0000000272129
1964,0.5737017480494655,0.93520993175204,0.0188285595518517,0.2656918077959116,0.4386146305594535,0.0353011962482369,0.0660273445952505,0.019008545302206,0.3490083908543168,0.4642668697216097,0.038263808228407,1.0,0.6599802314172856,0.3572179100053881,0.2159623139573286,0.949698525680107,0.006048062309157,0.3879524773339194,0.017083026526104,0.1052329373264391,0.8566427473991892,0.055133404979581,0.0312459872463299,0.0896593703181609,0.0701041921780055,0.0280963668963592,0.2040017850910875,0.4879387194837046,0.0680610999631992,CNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2,1,3.0132807460000004,247.9999998001312
1965,0.5764809657305581,0.9378651504183488,0.0224509590451117,0.0212423443429083,0.4542770132178181,0.0335766908642588,0.1429066427426121,0.0377454027061166,0.3515741407281796,0.4703405178519673,0.0307410671113289,0.8725395752993086,0.7206992361708813,0.3596776468630037,0.1739324498688335,0.8269888209682982,0.006668792743928,0.4672064482148627,0.0354196224924121,0.1647642673470108,0.8541241188755239,0.01366484520812,0.0531781285288635,0.0340782291316176,0.0217606316467063,0.0031415841091483,0.1748346636801361,0.4882693774824049,0.1997577929623257,CCOP(=S)(OCC)Oc1cc(C)nc(N(C)C)n1,1,3.387873688,125.00000007163398
1966,0.5756577761589268,0.764657116400743,0.0386072566757061,0.2922850794512842,0.533606540062584,0.0371303743192227,0.0660682140003376,0.0547461497892543,0.3490700434874703,0.3834993164917104,0.0192231771562905,1.0,0.6957727109391888,0.3569870894590531,0.2458369468908288,0.9487246328096188,0.0059970441622643,0.5123516053791628,0.0350281065354429,0.1014821512705185,0.8556544379881358,0.0278351025354884,0.0564111247209288,0.242034829418966,0.2312576487559768,0.0105804675147421,0.2040105853267315,0.4880062710858045,0.1761427140675365,CC1N=C(c2ccccc2Cl)c2c(ccc(N/C(O)=N/CCO)c2Cl)N(C)C1=O,3,1.7637383780000002,7500.000003758964
1967,0.4413917081129734,0.7051645418148973,0.0067578534808685,0.2798734782041382,0.2985561108916494,0.0118621935246749,0.0090861360069407,0.0064171610508044,0.341845813454227,0.3187964271393148,0.0285147803335563,1.0,0.4803464095786558,0.3589617577977127,0.1582974839272957,0.9584242905244048,0.0,0.5334949662096362,0.0061313553995079,0.0258894014028364,0.8546100125885412,0.0063445084526332,0.0057356189949836,0.0511884289605477,0.0217606316467063,0.0148095695149779,0.0348049452959045,0.4880212785811213,0.0,O=CC1CC=CCC1,2,1.6780000000000002,2312.108218204328
1968,0.5959615976076915,0.936982205423414,0.0246679467131178,0.2538505349621276,0.5097897533874385,0.0343675026457437,0.011535984036176,0.0283453467400782,0.3524658694710773,0.3975937409536568,0.0576701923631538,1.0,0.5992660898105786,0.3567641468346511,0.1959143954877372,0.9476568732544328,0.0057442031551818,0.3764130465251445,0.0223810635584849,0.0472526904630545,0.8558023815226558,0.0573178111173555,0.0412927911236707,0.1361081531994605,0.0274166778706938,0.0257801954146826,0.0348146424403747,0.4879882034695261,0.1552073775228125,CCC1(CC)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.53327751,999.999999167683
1969,0.5732511410245691,0.7098932753915289,0.0155030780498426,0.3729723344384072,0.2469459154093756,0.0109284999221816,0.0086696066907211,6.257541731269304e-05,0.3548215227624614,0.3604433300005349,9.134120781371808e-05,1.0,0.6533954572962782,0.3593513898133443,0.1988123696685885,0.9603866437444524,0.0,0.3885823192230726,0.014065839334782,0.0265388823119662,0.85518699423609,0.0,0.0122145684263341,0.0243960032341917,0.0036267719411177,0.0049365231716593,0.0348071406121078,0.488012930086521,0.1803948296253552,Nc1ccco1,2,1.6185187630000002,2000.000001403963
1970,0.5755703436188468,0.939080091846495,0.0325620063738395,0.117240707012916,0.4559997374980536,0.0371303743192227,0.1356452337558257,0.0395300057025101,0.3417508258330687,0.4473382957386271,0.0479622861404309,1.0,0.6477877892509233,0.3597047391105617,0.1753068212576902,0.849371398241881,0.0113612389009357,0.578127559718862,0.0386307717174619,0.0481345406657507,0.8556662064352667,0.0181218493140371,0.0373262577966986,0.0568320383334082,0.0546796674505108,0.0027206916466479,0.1745016972197627,0.4880063603037675,0.1306814477484553,C=CCSC(C)C1(CC(C)C)C(O)=NC(=O)N=C1O,1,2.833764522,417.0000000644153
1971,0.9971958292024504,0.938577115284608,0.078188404362715,0.2613151267436173,0.5260017181767672,0.1382354625769491,0.0051137305725953,0.0751765974484906,0.3468379371298505,0.6707874640538587,0.025908383376247,1.0,0.8937369023716923,0.3625596173410321,0.245652636524134,0.9761794383745188,0.0737542778178464,0.521893420832811,0.0709398178912016,0.0,0.997267949228106,0.0,0.1323117021345161,0.1482395357029758,0.0479013483916122,0.0,0.060894570312519,0.412743719358114,0.258248637083632,O=[N+]([O-])C(F)(COCC(COCC(F)([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F)[N+](=O)[O-],2,2.743811838,811.999999363393
1972,0.5760929690997714,0.9363800840068848,0.0315881153625368,0.1184428188456622,0.4121290610501124,0.0356930943030305,0.1356452045195604,0.0358313148218101,0.3488462964248969,0.4818849831347434,0.0286976568648714,1.0,0.7374807734117811,0.3611419152070347,0.1900579481931669,0.8493777444992104,0.0115459197154251,0.5458318916493559,0.0377471668971462,0.0308318529378149,0.8568887902192377,0.0192038120407299,0.0441786462137958,0.017975128871139,0.011514283189158,0.0117809404093063,0.1745016963164807,0.4876654693082184,0.2427659717876165,CNC(=O)ON=C1SCC(=O)NC1(C)C,0,5.318809466,1.1100000012259115
1973,0.4405086542617404,0.9363795342830252,0.0159227221441437,0.2526576345862404,0.5485262891726111,0.0468780054471241,0.0118089692111927,0.0324397864545652,0.3526249768851427,0.3716658093732493,0.055261029054066,1.0,0.5025456727384934,0.3568895840428169,0.2124517280763472,0.9482547186590934,0.0055595223406923,0.3753722913074885,0.0144465796232107,0.1026564339470801,0.8542138906558447,0.0526424118337483,0.0261199092526568,0.4042388001147659,0.1513448873160788,0.0272016188665641,0.0347835445822172,0.4881763898631307,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCC2CO2)cc1,2,2.716542745,799.9999994372398
1974,0.5761574144171904,0.7431325494773464,0.0138126249529879,0.3275878526449393,0.4491628976658738,0.0118621935246749,0.0124668294210393,0.0155638132568524,0.3491775347122654,0.3576755469523957,0.0097486974477096,1.0,0.5661285829396122,0.3559045218683599,0.2593099849194377,0.9434757471608038,0.0,0.4779004267898031,0.0125321025125267,0.0785581194665064,0.8556426551355032,0.0274536659540653,0.0197573971312486,0.1980441750898218,0.0426752498792811,0.0172057827582339,0.0348050626207033,0.4880210552054465,0.1446053741115684,O=C(Cn1ccnc1)c1ccc2ccccc2c1,2,2.670985397,504.0000003475506
1975,0.5747665927261363,0.934971504399034,0.0,0.2272850394808315,0.3498234797219717,0.011091493833384,0.2091793855755548,0.0379716670044886,0.3524241197683144,0.3659473665873095,0.0379892600421372,1.0,0.4777511334658098,0.3614602972850675,0.1035963915786967,0.9705170930460056,0.0,0.5154538414389717,0.0,0.0233178474462912,0.5707719332983303,0.0,0.0126517830879862,0.0213118718430335,0.0345428495674741,0.0,0.5908965419412668,0.5354108154639975,0.1195091274419915,C[N+](C)(C)CCCCCCBr,2,1.804583337,3500.0000000137065
1976,0.5755143403442025,0.9379495038157536,0.0231714800372137,0.1180025701092861,0.4548499431035696,0.0237243870493498,0.1356616045484171,0.028860383821183,0.3417589141189707,0.4002770248595205,0.0482058353433089,1.0,0.6553305230959161,0.3593050565023767,0.1871117467605282,0.849386259642111,0.0112382230208705,0.5485465647577845,0.0440473411037876,0.0,0.8558358400990786,0.0186706768388029,0.0374274056248223,0.0647329756074511,0.0217606316467063,0.0030418257338603,0.1745089924245304,0.4879709919368667,0.1307367926484947,C=CCC1(CCSCCCC)C(=O)N=C(S)NC1=O,2,2.3155051490000003,1452.9999985572767
1977,0.5747332329619714,0.7548126490614081,0.0166630376689958,0.1126335862565842,0.3914433963174532,0.011719501361781,0.1358737782165973,0.0122879927188453,0.3490366680203785,0.4344089747621524,0.0103079165089854,1.0,0.6916663913301636,0.3571566797006666,0.2501343089999928,0.8449742480577106,0.0,0.3752687041231149,0.0252617589482947,0.0,0.8556689249273935,0.0413547524225195,0.0256139955481567,0.0703616016236294,0.071686106072974,0.0292856956108535,0.1745125518896312,0.4880083532206962,0.0972644715965848,COc1cc(C)c2[nH]c(=O)sc2c1,3,1.410906267,7579.999991997698
1978,0.5754956712219201,0.9412043018312436,0.0311803479878857,0.0315777726832844,0.4646139306439172,0.0334606129678493,0.1359127469652037,0.0259289454795671,0.3468828685771946,0.4320516249878555,0.0636027112525461,1.0,0.7204106942095827,0.3574705826385598,0.2140707703099557,0.8463991659369833,0.0159260073335133,0.5546825954742048,0.0312997252204521,0.0219728006738215,0.8550215976169575,0.0173335194416442,0.0439000165939809,0.1285784832823843,0.0215683802248714,0.0282603357094624,0.2040017886274648,0.4879751141326758,0.1248395297361937,O=S(=O)(N/C(O)=N/C1CCCCC1)c1ccc(Cl)cc1,2,2.317529038,1524.999999328459
1979,0.5746157488959669,0.9354226453512542,0.0255864130327203,0.2562961226925477,0.5631123103220901,0.0582548836062959,0.0112015401308703,0.0569301367671042,0.3488887565274592,0.4229305746343332,0.0875879453628142,1.0,0.5298213265140509,0.3572409919315668,0.1564729954147767,0.9500060213637695,0.0,0.3810390787731211,0.0232143819256119,0.024880933399369,0.85660909763523,0.0188198835219952,0.0393712492469778,0.2759671480239802,0.067671545291844,0.012091962873991,0.0348467224725487,0.4879094851649583,0.0758813511670047,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,2,2.4670679,1650.0000011407715
1980,0.5742477349482276,0.7430382175264048,0.0142283101407391,0.2862813794384092,0.5142323218325096,0.0243535917590549,0.0660275460849851,0.0682475545958618,0.3526648639708691,0.3183469528886843,0.0090066018551187,1.0,0.580547529216766,0.3570341006759859,0.188801076605361,0.9489645101288344,0.0,0.4980631688226148,0.0129092509114419,0.1651313979502701,0.8532404366329928,0.0261458908480025,0.0330301764621947,0.2349882975433121,0.0391923478606474,0.023910046043917,0.2040017884627933,0.4882128852232289,0.1081273200568071,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.7350802510000003,689.9999993521125
1981,0.5958593336080915,0.9378581872293664,0.0247748371899681,0.0157236333713204,0.4234865333481613,0.0341039619379535,0.1437066123689158,0.031511085052154,0.3490349867628509,0.4601170423038633,0.0087630526522408,0.892440078840882,0.8668788442874581,0.366603949175957,0.2473901661801493,0.8235011101849486,0.0056513233957859,0.4036246398803692,0.0567590380919882,0.0622072743309023,0.8557206321312033,0.0264043244041203,0.0648531332661225,0.0105399478433887,0.0072535438822354,0.0203075189140369,0.1749165978202204,0.4879958492606079,0.1650326281570807,COc1nn(CSP(=S)(OC)OC)c(=O)s1,0,3.989132478,31.00000003274594
1982,0.5769655215093088,0.7043270295955432,0.0094182386824758,0.2700093249785742,0.2393144360165433,0.0,0.0660761720693069,0.01144220062262,0.3253489624129285,0.3394239228218088,0.0080257011527572,1.0,0.7369138499073417,0.3622900377574999,0.3251586325193358,0.9749756631977172,0.0053372199503231,0.5089300934657253,0.0085451051525655,0.0,0.723042426486575,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105844975989,0.5348788554195719,0.1753080129333099,N#CC(Cl)CCl,0,3.75089392,22.000000019357266
1983,0.5752020060695042,0.9389104847527704,0.0216552188285595,0.2289884670406619,0.5256922044068586,0.0362157852837298,0.209179593324965,0.0412482078010772,0.3490175857823498,0.4520226547348173,0.075043288940179,1.0,0.6095005582587644,0.3566277311325341,0.2071974538577544,0.9468634872019094,0.0116075846498494,0.4103411850561029,0.0196476356387277,0.1247612901097728,0.8565236151872823,0.0933985964859423,0.0391654346152184,0.2729590861066645,0.1226335321246329,0.0450434213878802,0.5908965441323146,0.4879364074334363,0.1067466062651531,CCC12CCCN3CCc4c(n(c5cc(Br)ccc45)C(O)(C(=O)OC)C1)C32,2,2.395537405,1743.0000002144166
1984,0.5815759908631521,0.7357143936184376,0.0466121657198281,0.3377064157691313,0.4130110551518017,0.0611733615683187,0.0111260241518758,0.0274322640399691,0.3468508420700091,0.4529337049729084,9.134120781371808e-05,1.0,0.6881630635016277,0.3570654438061863,0.2957151658861813,0.9491413941648272,0.0334265217493907,0.524475307273488,0.0422909071316965,0.0530777646239325,0.9952013473974396,0.0103605389184842,0.0407892344037073,0.1073993785537312,0.0661023255532077,0.0052359735152472,0.0349649345740785,0.4852841301713054,0.0841373139061972,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,2,1.7504008269999998,3750.999996084162
1985,0.120984064709418,0.9356424702135204,0.0,0.0230709778593454,0.4322831292324909,0.0,0.1358276577825963,0.0249785060820436,0.3524254269887916,0.5836173621180687,0.1167534800811477,1.0,0.3897848419361747,0.3619110084975261,0.0849839640418257,0.8656389617838424,0.0072086322140487,0.6728463221185539,0.0,0.0,0.3069924945194198,0.0,0.0078495085911162,,,0.0,0.16505748908502,0.7932276793156192,0.0,CCCC[PH](CCCC)(CCCC)CCCC,2,2.453822218,916.000000295606
1986,0.5732457403353954,0.7268590917206009,0.0207129990696569,0.2684439927851052,0.3154004750684419,0.0235816948864559,0.135572813344083,0.0246987351339715,0.3491097053842306,0.4122079692289568,0.0192231771562905,1.0,0.6775642232992325,0.3625434588686231,0.1472090146043337,0.8507846097150954,0.0059970441622643,0.4115070960635277,0.0327292972468166,0.0251673370741379,0.8565191650561588,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.1744982623293019,0.4879543254234014,0.1191400822826849,CCOC(=O)C(N)CS,3,1.29875122,7499.999997653779
1987,0.4422798969778558,0.7649390260696416,0.0184207921772006,0.2905314336861025,0.4015157095502732,0.0362157852837298,0.0661213509919151,0.0184461569584878,0.3473013200364084,0.4440578597295838,9.134120781371808e-05,1.0,0.7299620361471288,0.357246291775852,0.3516564493422617,0.9495653245560356,0.0059250464290919,0.3788196295238891,0.0167130619062157,0.0,0.8556739943540684,0.0170854433834619,0.0351490834305861,0.0406282829902864,0.1230345725155868,0.0039269801364354,0.2040193814040334,0.4879377371835774,0.0,COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O,1,2.930242452,300.00000025983553
1988,0.5890703797557941,0.7398170266589907,0.0199568479186048,0.2751633371665954,0.3721070891315391,0.0,0.1355729506190672,0.0052864772844416,0.3525857129135071,0.3202780040696922,0.0103079165089854,1.0,0.630833471108872,0.3572043521946281,0.2058343571090873,0.8507811262978774,0.0,0.5588838702366601,0.0320432463497422,0.0,0.7173458299252845,0.0125062767852494,0.0241599811394178,0.064841172515822,0.0239506741958061,0.0060459814369954,0.1744982652482143,0.529970806334551,0.2887129444407247,Cc1ccccc1/N=C(\S)NN,1,2.957281564,199.99999990254324
1989,0.4436973640406332,0.9409699855157392,0.0423484233654664,0.0315957523750766,0.5197558538609562,0.0792538984171732,0.1359165236605465,0.0439075501308378,0.345639202692254,0.4729664402186436,0.1514394673422297,1.0,0.5515706289457686,0.3611737543289576,0.1326592057570708,0.8462431826174949,0.03347742769764,0.4100291865682214,0.0414324455379752,0.0,0.8569382956310067,0.0,0.0488535366944576,0.1073717005301483,0.0239506741958061,0.0,0.1745516957987771,0.4878399310664361,0.0,CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O,2,2.347159449,1899.9999986395421
1990,0.5761521912687619,0.7530738210159399,0.02182149290366,0.319822403997874,0.3733901107612262,0.0126340903972739,0.0085574770484413,0.0215585277482126,0.3490675841767728,0.4451730515990957,0.0301818480500531,1.0,0.6335518595653682,0.3593197516182118,0.1703984939280895,0.9605385790076612,0.0,0.4799727629338758,0.0197984949982938,0.0498191036720149,0.8557073272177432,0.0181055276248427,0.0253227736442251,0.049503025134046,0.0217606316467063,0.0031415841091483,0.0348068260880453,0.488010376101631,0.2159011690647892,Cc1cc(C)n(CCO)c(=O)n1,2,1.646,3800.280588080876
1991,0.5740467156988738,0.7287682619745717,0.0116946099487321,0.2906420773261326,0.4715573927713989,0.0235816948864559,0.0660644994822796,0.037895662698422,0.3491029759399833,0.3980473855589136,0.038731355634728,1.0,0.6037696889683546,0.3572285493299698,0.1831027399360699,0.9499923502955622,0.0,0.4106266898615878,0.0106104416228156,0.1335915457694328,0.8565187990564751,0.0094099417609976,0.0311545419348146,0.145708265290939,0.0140064392381388,0.0060459814369954,0.204010577163211,0.4879541693330789,0.0653610336913589,CCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,0,4.220462443,19.999999992973965
1992,0.5741955252862925,0.7051351207926374,0.0321859102515885,0.3159772783870796,0.3345352372290951,0.0,0.0038118074332877,0.0447117989200599,0.3524258177424204,0.2299073312989817,9.134120781371808e-05,1.0,0.5015427226781682,0.3637904964852519,0.0779845055730046,0.9826656399085985,0.0,0.5461215202905124,0.0292020617445807,0.1717903167317382,0.7118603313292826,0.0,0.0241562885304332,0.2175340452024382,0.0737783374074686,0.0,0.0175098691576523,0.5355601408565615,0.4546972768639846,NCCN(CCN)CCN,1,2.774125132,245.99999986960992
1993,0.4394279289872487,0.7518559107995875,0.008008867950672,0.2953016309032054,0.3404179848404487,0.0126340903972739,0.0660272604638003,0.0052246875684245,0.3542929411393412,0.340141457210675,0.0205244918101572,1.0,0.5779876282767465,0.3570052046444896,0.2219639716602404,0.9486793126880584,0.0,0.6043374398430269,0.0072663924857671,0.0219728006738215,0.7121842211383203,0.0195360195360195,0.0115989930818074,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.204001782245259,0.4883122370814814,0.0,Cc1cc(O)cc(C)c1Cl,2,1.611626262,3829.999997785954
1994,0.5835480903383059,0.9401802124468452,0.0683148914269878,0.2620773660216436,0.3857284076184744,0.0487231748976842,0.000283228383513,0.0259452494994658,0.3468741627618048,0.936270976816998,0.0088131358564731,1.0,0.4827784193909291,0.3667945065979411,0.3249153473718913,0.9980038889010836,0.0254141355142923,0.5724192003784052,0.061981645444586,0.0,0.9956715631936848,0.0,0.0714948016310695,0.0277427029091172,0.0145070877644708,0.0,0.0350165212771768,0.4852327077474886,0.3831491293071873,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],1,3.1556041880000003,137.0000000637001
1995,0.5742221419254319,0.7279110428890764,0.002565371444407,0.1156717732155485,0.4991892233755203,0.0,0.1361123910681242,0.0503084130008124,0.3488892005834381,0.2964903584279047,0.1167534800811477,1.0,0.5346494442979377,0.3618796707132763,0.1439851928283552,0.8432238702979166,0.0,0.4895529242871552,0.043555252240441,0.1145268778211588,0.7129995700143399,0.0,0.0395633351612387,0.0797431732301637,0.0036267719411177,0.0,0.1745448837280213,0.5355376881908552,0.1093479830928576,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC,3,1.626086415,10001.00000910317
1996,0.4424277214822334,0.9586255226792694,0.0239276311882657,0.2383924234731025,0.5234379925133672,0.0473060819358058,0.0110439125477584,0.0234512669090392,0.3468418118605329,0.3940680970873909,0.106069357373655,1.0,0.5006130104310734,0.357352813654213,0.1750153938700232,0.9505406856615538,0.0055595223406923,0.422463610008102,0.0217093802194644,0.0820684711735597,0.856752892935286,0.0921458102662198,0.0238311426253481,0.2973499900910314,0.1585932280605275,0.0757376624428639,0.034850040061203,0.4879005594440686,0.0,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,2,2.267745322,2000.0000019652648
1997,0.5959620676147332,0.9361321757466984,0.0201666699657554,0.2562407748710669,0.4743098162961694,0.0126340903972739,0.066069327453104,0.0263202709174498,0.352969439555899,0.3551744882978127,0.0397479994135888,1.0,0.662215860498423,0.3570602271741724,0.2293570866108837,0.9489091259056812,0.0060587090966886,0.5150585649089015,0.0182970851816597,0.0439456013476431,0.734163000099829,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0084805876313649,0.2040105790341423,0.4883120683836768,0.1848398929999709,CC(C)(C)C(O)/C(=C/c1ccc(Cl)cc1Cl)n1cncn1,1,2.838,473.7180166707964
1998,0.5775930510576399,0.7203069365882727,0.0284882915338783,0.3410528694260273,0.4006579731290588,0.011719501361781,0.0039890653251781,0.0355964440601689,0.3524256199953605,0.4124658857273751,0.0205244918101572,1.0,0.627099607508501,0.3637033574613377,0.1507069731861587,0.9817895558838272,0.0,0.4093338728384863,0.0258472369389917,0.0572634389105794,0.8536019271159917,0.0126890169052664,0.0397199386978297,0.0243960032341917,0.0217606316467063,0.0024334605870882,0.0347572805922331,0.4882208834627752,0.4493293578708088,CCNc1nc(NCC)nc(OC)n1,2,2.566645616,534.9999994230429
1999,0.5747460685166639,0.7679384178811118,0.0299847582097824,0.2834519397398427,0.53806184377164,0.047792594482617,0.0124158788363367,0.0502101021446601,0.3526823921087174,0.3901400762146026,0.0090982735100735,1.0,0.5772964697071787,0.3560843371234265,0.2103291290125067,0.944342533674738,0.0060587090966886,0.3782120358463209,0.0272049711750866,0.1285245095453759,0.8539682573016927,0.0665033237653076,0.0393514038245596,0.3056403194686229,0.0979971048339086,0.0325097413568545,0.0347805039909872,0.4881756074240481,0.0853604281139611,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,3,1.705951332,7999.99999558625
2000,0.4426145836834729,0.7269791628485621,0.0251786456580692,0.1187189458661382,0.3680673117731149,0.0480779788084048,0.1356640686257735,0.0356029958414555,0.3468372663510035,0.4502395887894748,0.0287893285198262,1.0,0.6392106298984782,0.3619790604697723,0.1744899727491599,0.8490514933013368,0.0179088019548725,0.4257638963741614,0.0319318977748244,0.0583792032532485,0.8566167649086706,0.0,0.0295794736051253,0.0338304877830428,0.0239506741958061,0.0,0.1745026045067811,0.487861803219335,0.0,CSCCC(OC(C)=O)C(=O)O,2,1.914618864,2339.999998844873
2001,0.4399624521678686,0.5084062396768333,0.011662938696332,0.3068990426275763,0.2904098105702824,0.0243535917590549,0.0057617331669952,0.0252610819904528,0.3524253841525919,0.2441174611712927,0.0292568759261472,1.0,0.4834678753255075,0.3620531240868667,0.0910319000786499,0.9734750651343655,0.0,0.4925334316830933,0.0105817065067078,0.0867105110487778,0.8532390112891197,0.0,0.0120328939761772,0.1847964972824122,0.0647239838136754,0.0,0.0347566759309919,0.4882142796440597,0.0,CCOCCCCO,2,1.470469295,3999.9999967111926
2002,0.5736924787928539,0.7538911363291523,0.004762564579663,0.3234311945964866,0.3765721300780331,0.0,0.0123753813933221,0.0071869615932461,0.3527266475681664,0.3345070092021022,9.134120781371808e-05,1.0,0.4732854174106908,0.3559566766441586,0.2184237793199598,0.9437609589753884,0.0,0.5648844905698532,0.0043210430847147,0.0792762088799273,0.6036346279458694,0.0220989586662641,0.0063213378137114,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0174684290597772,0.535669454323769,0.0991562054469699,CNc1cccc2ccccc12,2,2.049,1404.4191493061373
2003,0.5740452043140454,0.7276801620351355,0.0116946099487321,0.2746496462130517,0.4754548624984596,0.0235816948864559,0.0077028330241819,0.036560109782323,0.349177107122612,0.3929092128704058,0.1317072906603492,1.0,0.4929795963915356,0.3604561305399175,0.1296565470702802,0.965652534479764,0.0,0.4121639509464951,0.0106104416228156,0.0264315859727644,0.85654947182186,0.0197704806794818,0.0200917749826921,0.1926901752694942,0.0305022958324329,0.0575594634122567,0.0348393306116668,0.4879541718522697,0.0663898466038361,O=C(OC1CCC(N2CCCCC2)CC1)C1CCCCC1,2,2.069595585,2500.000000781626
2004,0.5742332439392126,0.7282992684068108,0.0481165502088323,0.2878357443608571,0.505558012783276,0.0742607486384455,0.0065798306404974,0.0937060927517808,0.3488888146702388,0.3379398636291003,0.1148832904558637,1.0,0.568650465293817,0.3614094641460733,0.1213927564655671,0.970306462893871,0.0242348363867545,0.5012619058825437,0.0436558251468184,0.1707059475918821,0.855829482047191,0.0,0.0486936935519592,0.1545215819137377,0.036731425621566,0.0,0.0348263152058521,0.4879708767778248,0.1042170123166562,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O,2,2.136267469,2751.0000004072253
2005,0.5911456989047006,0.7373237028353814,0.0129337476988855,0.3549926718085945,0.4151699800457538,0.0,0.010898513246339,6.257541731269304e-05,0.3418456772715825,0.3216187675743829,9.134120781371808e-05,1.0,0.5900977026984663,0.3574270964395988,0.2543103262163663,0.9510171920517788,0.0,0.5791658613036827,0.0117347030405344,0.0,0.8586012578176132,0.0103605389184842,0.0194855567703053,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.0349000538926874,0.4858769923842549,0.1717060940429551,O=NN(c1ccccc1)c1ccccc1,2,2.035895558,1824.999998869254
2006,0.4440653909164447,0.9398500381224784,0.0288327164037292,0.0333538571834007,0.4330950396721328,0.0541594070442354,0.1358613116806899,0.0265319034814013,0.3457212410734718,0.5125908143806177,9.134120781371808e-05,1.0,0.8122138813614082,0.3574547946009265,0.3220540403338889,0.8475006972576936,0.010321898159035,0.3851603092228314,0.0291697347389594,0.0265388823119662,0.8554932627634958,0.0181055276248427,0.0544294927721588,0.0891310126809923,0.0479013483916122,0.0045344860777466,0.2040193923881639,0.4879140632960862,0.0,O=S(=O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl,2,2.649936276,720.0000007249068
2007,0.9965229610258868,0.9361512470695604,0.0113541439854312,0.2758486941370037,0.4162647643527839,0.032587057488373,0.0660272806578986,0.0101390340728975,0.3531227048010586,0.5008268278482695,0.0194215811479027,1.0,0.7690607265196272,0.3571322494494942,0.2980612028921419,0.94951122261831,0.0119117249191058,0.5693922510502083,0.0103015391246565,0.0219728006738215,0.99661639979753,0.0464824107998805,0.0363568342692192,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.204001784621552,0.4131886478362196,0.1710534352380516,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Cl,1,3.629980128,54.999999966283426
2008,0.4399650297540538,0.7279684497217255,0.0049605099071636,0.2668437092480682,0.3263852656439416,0.011719501361781,0.008851615884856,0.0124033920325368,0.341845745255825,0.29920728237506,0.0465286449380761,1.0,0.467973991859375,0.3591999721501558,0.1492220471012439,0.9596008472022612,0.0,0.509801864553291,0.0045006375603886,0.0,0.8535074233925389,0.0567377275546024,0.006579731940727,0.0912074114891395,0.0239506741958061,0.0579137414039672,0.0347536471357371,0.4882434691216692,0.0,C=CC1CCC2OC2C1,2,1.814,1905.733407749647
2009,0.5745714753539028,0.9352114937135227,0.0270432906431243,0.1202058362673545,0.5108313943318232,0.0588828911346929,0.135542144468127,0.0476754517345887,0.3488822516718065,0.4763376956899337,0.0674293429467406,1.0,0.6410516320111287,0.3572206575866348,0.1809285459163425,0.8521854324330055,0.0120961246183141,0.3877874435339954,0.0336236777356728,0.1140919895904325,0.8569538480350508,0.0514704013165773,0.0521435916251232,0.1033155777933128,0.0479309666602339,0.029405360275171,0.1745026612949629,0.4878627516744159,0.1006454357079599,CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.858335132,53.00000000251016
2010,0.4405158742666335,0.937854760665345,0.00730814149132,0.0157388904937693,0.295765875021368,0.0223844605761725,0.1437077621362218,0.0207608148477113,0.3512769620635886,0.3731811167265103,9.134120781371808e-05,0.9125432342768404,0.7381658060865413,0.3673270289446088,0.1917964544338254,0.823461769680316,0.0056513233957859,0.5258452837271453,0.0307681255724573,0.0622072743309023,0.8535432491922479,0.0,0.0310809489505804,0.0656496956522161,0.0823457121221682,0.0,0.174916320712046,0.4882538719127902,0.0,COP(=S)(OC)SC,0,4.05996963,14.999999984955544
2011,0.5887905350868705,0.941450028571101,0.093485619271957,0.0320384298839572,0.6326407881283648,0.1113444070614346,0.1359586605683477,0.0639005203790542,0.3449568347565628,0.4680427861849541,0.0145387629168595,1.0,0.7098058495465953,0.3566782687113635,0.2764852496433377,0.8461492585324258,0.0467123717250365,0.3776029874647969,0.0908388857958728,0.048677497658882,0.8562384041983254,0.0755549517364428,0.1060141670714224,0.5012866392466581,0.321369220709042,0.0295138807594187,0.1745611025240513,0.4878236838563036,0.1233156904376344,COc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1N/N=C1\C(=O)C=Cc2ccccc21,3,2.037098706,6699.999997393694
2012,0.5742289927786046,0.7395582912602582,0.0012826857222035,0.2964889516877664,0.3566966470951285,0.0,0.0660272510021274,0.0192645932147105,0.3529491530303429,0.3077339350894074,0.0097486974477096,1.0,0.5505208826029978,0.3572707228773646,0.191371727224728,0.9500193488286404,0.0,0.5354403246992008,0.001163772202367,0.0506045201291112,0.711774442781927,0.0125062767852494,0.0124944590284794,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017825787936,0.5355400865286188,0.1135094850842587,CN(C)Cc1ccccc1Cl,2,2.168868823,1150.0000004194058
2013,0.5747361932242196,0.9410463920634152,0.0369286802985015,0.0322035927121687,0.4772582433588016,0.0320905086442613,0.1359464004087185,0.0182125365278415,0.3457597840874243,0.4558763209739313,0.0175316273635084,1.0,0.7248996105056594,0.3571708863110933,0.281629939365077,0.8448026181021336,0.0100431069485116,0.5505406831496915,0.0466586447800865,0.0492196822288101,0.8550264030080245,0.0519140026035038,0.0437303708788412,0.1766769615620434,0.1086952685115288,0.0340858917979934,0.1745537568036524,0.4879631407094127,0.1146679355045767,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,3,1.709736231,6251.000001107705
2014,0.5740437058439392,0.7051376834217603,0.0012826857222035,0.3079516763552055,0.382142839858776,0.0,0.0061998030332167,0.0248638098914518,0.3524254269887918,0.2064814955377969,0.0875879453628142,1.0,0.4040582315462744,0.3618600182376737,0.0829474313437574,0.972724560472127,0.0,0.5400461353706689,0.001163772202367,0.0,0.7118603539339636,0.0,0.0072430221423684,0.0724151759593916,0.0800105242442989,0.0,0.0175023354863836,0.5355849985146064,0.1048741866071693,CCCCN(CCCC)CCCC,1,2.71533609,356.99999968727604
2015,0.4422692621484971,0.7265175017251445,0.0104119242265286,0.2859501332669988,0.3336652877546098,0.0235816948864559,0.0067166211595046,0.0127756549743119,0.3490296748312853,0.3920976995943589,0.0409576424125007,1.0,0.4827784193909291,0.3612509736868233,0.1098317937321032,0.9693958678636186,0.0,0.4107411840645204,0.0094466694204486,0.0,0.8565192696464957,0.0,0.0121711978235055,0.0213118718430335,0.0190096627068851,0.0,0.0348392594833541,0.4879543941476956,0.0,CC(C)COC(=O)C(C)C,3,1.158963996,10000.999990159266
2016,0.4423049210391827,0.7078149512023252,0.0104119242265286,0.3015742588354868,0.3495909769276073,0.0235816948864559,0.0068215842040981,0.013284044807376,0.3490252688667878,0.3895596460595457,0.0671547947604707,1.0,0.4742502448818179,0.3611647955987469,0.1082736177748097,0.9691700271782764,0.0,0.4054744964462636,0.0094466694204486,0.0280895348853616,0.8565142952998049,0.0,0.0118482262280602,0.0258710025613917,0.0507696226110355,0.0,0.0348405979447146,0.4879505206042964,0.0,CCCCCCCC(=O)OC,3,1.273233932,8434.999997079543
2017,0.5763633584099377,0.9352036142442876,0.0129020764464854,0.1174213424234896,0.2946231170265868,0.0128832962891735,0.1356642932928703,0.0227313138245731,0.3523598060670909,0.2913214790179613,0.0275291355380874,1.0,0.6367668935378826,0.3612134450046365,0.1396631624899221,0.849008262316283,0.0,0.6411631400058769,0.0207934483935274,0.0207670701090875,0.7274906450844136,0.0,0.0177750292212782,0.0785322141342744,0.0668855020008918,0.0,0.1745026036270647,0.4877002377101583,0.143353167749388,CSC(C)(C)/C=N/O,2,2.254152484,741.9999998763994
2018,0.5736075767575117,0.936140237936794,0.0262871394920722,0.2475693269344243,0.3827145327984492,0.0363584774466237,0.1356103660027602,0.0339522227466499,0.3472358723709839,0.4238041506446257,0.0364443961853925,1.0,0.7149080986286228,0.3612280310262549,0.1861022165983869,0.8506234199202597,0.0224972981827767,0.5531847707189442,0.0517232089940913,0.0251673370741379,0.8558272330277998,0.0,0.034791429047511,0.0213118718430335,0.0239506741958061,0.0,0.174507068658508,0.4879123641897541,0.0944044043957885,CC(C)(S)C(=O)NC(CS)C(=O)O,2,1.757861067,3900.0000038549515
2019,0.4394215324212343,0.7107926915586079,0.008008867950672,0.328733443746692,0.2677615743295912,0.0126340903972739,0.0094040495406242,0.0119034857091006,0.3524159835821212,0.2660313580950417,0.029998971518738,1.0,0.4549299252087643,0.3586263417541834,0.1050752565993124,0.9567775559691808,0.0,0.6270242091671401,0.0072663924857671,0.0,0.7110160253695771,0.0,0.0056167300665549,0.0307370380080616,0.1743980109658497,0.0,0.034735297048582,0.4883123049624305,0.0,CCC=C(C)CO,2,1.308733549,4920.000000957914
2020,0.9965225533144048,0.936179656508636,0.0,0.2746890602069166,0.3733093791564678,0.032587057488373,0.066067702107613,6.257541731269304e-05,0.3531066564474008,0.4676520004345865,0.009205005846731,1.0,0.7129141427478298,0.3572678615022628,0.3693589306029578,0.949866849346035,0.0116527067245972,0.6342746144679994,0.0,0.0219728006738215,0.9966156831290214,0.0149541498338411,0.0284918875731694,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105726098964,0.4131888040396418,0.0,FC(F)(F)c1cc(Cl)ccc1Cl,2,1.662,4682.097787657015
2021,0.5751958559936352,0.940082087132588,0.0051307428888141,0.0255181699345539,0.3857284076184744,0.0,0.6409630802625048,0.0843335167868759,0.3524415397288256,0.4045522175398103,9.134120781371808e-05,1.0,0.5340830783810689,0.3670312665713716,0.1053853480434953,0.4912989023894333,0.0086555712983239,0.5195468501959807,0.0046550888094682,0.0,0.7130151223444029,0.0,0.0339178224746896,0.0519762343261673,,0.0,0.1399220237030218,0.535598306840296,0.3831491293071873,CN(C)[Si](N(C)C)(N(C)C)N(C)C,2,2.141,1477.2981123746197
2022,0.4395921313844069,0.9400133661785248,0.016017735901344,0.2525564098232415,0.4964834049145512,0.0252681807945478,0.0121482747359339,0.0103867997195363,0.3538241599556954,0.3464356753985266,0.0838774673998598,1.0,0.4708354818347491,0.3567587753544197,0.1938384843106425,0.9476314007292488,0.0,0.5907202189754438,0.0145327849715342,0.0236892679203112,0.712367730080753,0.1391924984573246,0.0117883784780071,0.2274635527772343,0.0766917088571814,0.0943852473577609,0.0347446873516573,0.4882607461240783,0.0,CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21,3,1.6140826780000002,7499.999992433744
2023,0.996523473284196,0.9361518443064816,0.020732793602407,0.2753937468559219,0.4738383604668914,0.0564873525745751,0.0660273769893945,0.0050394769050991,0.3472801623942508,0.4656727035741508,0.009205005846731,1.0,0.7980001088947246,0.3572587659041704,0.3189527726123384,0.9499312216031752,0.0165395143415544,0.4138205658846141,0.0188107253820872,0.0530777646239325,0.9966666793198437,0.0226121039630577,0.0476714032487517,0.167951697264695,0.0447012572688559,0.0112819549522427,0.2040017870992756,0.4131883335882185,0.0600502685016055,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1,2,2.50194886,999.9999992430952
2024,0.5732470158041403,0.7098798871475562,0.0207129990696569,0.2689638090341489,0.2930087862351803,0.0235816948864559,0.1358646562925983,0.0183268469553184,0.3472862255560932,0.4051387097184029,0.0095658209163945,1.0,0.752136358741792,0.36257694319228,0.1962786861391115,0.845267729773345,0.0059250464290919,0.4060078144659957,0.0303191393832725,0.0,0.8565142073924544,0.0,0.0229553115310317,0.0258174941318504,0.0072535438822354,0.0,0.1745121537710788,0.4879504892135415,0.1315433529293631,COC(=O)CC(N)=S,1,2.647291667,300.00000026495826
2025,0.5760722370725213,0.9363755302677266,0.0200676973020051,0.1151584191795065,0.3864730455339341,0.0238309007783555,0.1357757263060091,0.0283840736353523,0.3490167554838423,0.48182584319319,0.0275291355380874,1.0,0.7392339036357792,0.3612106134998125,0.2009156758472894,0.8479937191620687,0.006048062309157,0.5454689901370264,0.0363822488820243,0.0530769922007292,0.8568392540384664,0.0261477517557235,0.0382863156939529,0.0081642084934678,0.0048356959214902,0.1412399180149476,0.1745148510794129,0.4876759228231461,0.1849760135455455,CNC(=O)ON=C1SCSC1(C)C,0,5.516977149,0.6700000000137611
2026,0.573599794068423,0.7107730825314754,0.004762564579663,0.2753092294903403,0.4107233417543544,0.0,0.0106919978531613,0.006678571760182,0.3524355928139169,0.300846324107721,0.0584224106444807,1.0,0.4314849319120323,0.3574515387748755,0.1322038664305018,0.9510931660874768,0.0,0.5983833252304881,0.0043210430847147,0.0535126528546587,0.5860894646233641,0.0063445084526332,0.0067466533277718,0.1002128326964506,0.0048356959214902,0.0069812980203296,0.0174595289626965,0.535691917118978,0.0846621475595852,CCCCC(CC)CNc1ccccc1,2,1.93046709,2409.9999999541574
2027,0.4428154711847782,0.937865652063158,0.0177200657178487,0.0307401251497142,0.4633802330775637,0.0448711045117825,0.2091795363269716,0.0134201716986649,0.3515893835361184,0.5704270228610363,0.0205244918101572,0.8317190297803316,0.7639067124760933,0.3571036284001324,0.2620890021617028,0.8698213444700177,0.007764696462892,0.470676365936104,0.0196009410750525,0.0681209740741677,0.8551113783592098,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.5908965433715454,0.4881069586192693,0.0,CCOP(=O)(OCC)OC(=CBr)c1ccc(Cl)cc1Cl,0,4.275993391,21.399999983606588
2028,0.4413991843958889,0.7455989499548262,0.0067578534808685,0.2967468023814358,0.3401581854073326,0.0118621935246749,0.066027232191746,0.0059087712177403,0.3473626057639627,0.3394162504117126,0.0103079165089854,1.0,0.5922119302685604,0.3572314129606089,0.2648013964693742,0.9497910504093172,0.0,0.5271415295344228,0.0061313553995079,0.024338748829441,0.8556415132394216,0.0115556796277628,0.0115046315418234,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017822462259,0.4880211937769048,0.0,CC(=O)c1ccccc1Cl,2,1.929126865,1819.9999993909316
2029,0.4429444904181621,0.9378610175325768,0.0286822779548288,0.0307393324737231,0.5069784152549878,0.0800296085971256,0.1357305621272018,0.0601717586833977,0.3515907616527084,0.5250987475669149,0.0875879453628142,0.8341422716824429,0.5432362264943409,0.3619094515466841,0.1150172358001551,0.8698209099400148,0.007764696462892,0.4959217617458193,0.0295468831378746,0.0867105110487778,0.8552028932567658,0.0,0.0534107093404015,0.1791828897952745,0.1106657787846691,0.0,0.1650821943823119,0.4880238730117487,0.0,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,3,1.881735524,5231.999997139867
2030,0.5751416509007645,0.9367404265826972,0.023302123953364,0.2677569128434217,0.4449170972786316,0.0237243870493498,0.0112882935831062,0.012354815148796,0.3411465796747421,0.3630264433813864,0.0573039725219291,1.0,0.5922119302685604,0.3569765491618082,0.2039013717241797,0.948743233779837,0.0109957148125361,0.5537531284113578,0.0211418616763348,0.0,0.8558755556524504,0.0073260073260073,0.0240340392635389,0.075946877224519,0.0048356959214902,0.0060459814369954,0.0348152248288487,0.4879687195415912,0.1330133321231825,CC(C)(N=C=O)c1ccc(C(C)(C)N=C=O)cc1,3,1.387912801,9999.999990425835
2031,0.4427931113385968,0.9423169382541292,0.0295334428630812,0.0308263975376715,0.4374658440910969,0.0460947033651232,0.1359643788163945,0.0188962247629229,0.3468936184278736,0.407368291475277,0.0145387629168595,1.0,0.6371042916026018,0.3574551643661857,0.2709314966208369,0.8450166498850423,0.0097643157379881,0.5283514614423637,0.0298054991828451,0.0,0.8550214961467265,0.0219780219780219,0.0307712036001176,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745494781718641,0.4879646710044042,0.0,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,2,1.783098813,4124.00000413083
2032,0.4428625135885216,0.9378634181329016,0.0177200657178487,0.0307407184534571,0.4447008522908636,0.0448711045117825,0.1357305384392454,0.014436951364793,0.3513537253396509,0.5700653326067375,9.134120781371808e-05,0.8309757531515464,0.7711889129363595,0.3571033294021137,0.29105312354722,0.8698212824102244,0.007764696462892,0.4712257983218588,0.0196009410750525,0.1327339876885209,0.8551058214125817,0.0154168328399009,0.0495760585192341,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193721547977,0.4881025433747621,0.0,COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl,1,3.531503808,97.50000000419998
2033,0.4399151520648148,0.7058326074674958,0.00365407074566,0.2944268960066264,0.2680811909648863,0.011719501361781,0.0056544224503907,0.0124033920325368,0.3524415397288256,0.2391863255683442,0.0589715070170204,1.0,0.4346989114008482,0.3622055100783913,0.0815295998548638,0.9740465176669332,0.0,0.4927070414763634,0.0033153140209407,0.0,0.8534761549721296,0.0,0.006245394785309,,0.0072535438822354,0.0,0.034752597114325,0.488240467005303,0.0,CC(C)OC(C)C,3,1.081469737,8469.999999273798
2034,0.577246172800655,0.7754193105710491,0.0312318137730358,0.3050689536080743,0.4834096864438817,0.0118621935246749,0.0077982187051409,0.0247974386794916,0.347199775759249,0.4712193820929901,0.0777371231242726,1.0,0.6265854615339616,0.3598597455773962,0.1728236187576214,0.9633684876685624,0.0,0.4704156867693935,0.0283364163718323,0.116184826733756,0.8560653925900226,0.0456166007070487,0.0461514913670525,0.1210264314051533,0.0493298802828691,0.0131150648603252,0.0348251106487741,0.4879698944898906,0.2451471149463951,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,2,2.513112713,939.9999994381345
2035,0.9969813449712196,0.9664902118549042,0.024026603852016,0.2417506902726929,0.5694241298730895,0.1030763861685679,0.0111030091537897,0.0460388025113222,0.3490419657355983,0.5152189645069589,0.1597753194879893,1.0,0.5867973010230715,0.3573486272009696,0.1644166364554888,0.9505368197788564,0.0363111654253365,0.5965124566795943,0.0217991774573013,0.0280895348853616,0.9970812326842065,0.0725310766802162,0.0508989894279831,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0609034510363327,0.4130334780153498,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O,0,7.117756705,0.039999999977438874
2036,0.5744552557884226,0.7480404061263789,0.0173637641283477,0.3111683072869393,0.5268672033459414,0.0237243870493498,0.0113209875659322,0.057037864172068,0.3488852123084089,0.3481610233136401,0.0285147803335563,1.0,0.5582807943767655,0.3570203486634395,0.1967120081680366,0.9489555765514652,0.0,0.4758508815350289,0.0157540274061169,0.304270135613166,0.8558245069628023,0.0424019451813172,0.0337398670050087,0.2532633287375428,0.0545250693246645,0.0291836895898895,0.0348148789772996,0.4879711919332543,0.1475387849656976,CN1C(=O)CCc2cc(C(=O)CCN3CCN(c4ccccc4)CC3)ccc21,2,2.877933146,500.0000000256231
2037,0.574057148592271,0.7570638227149642,0.0228072606346127,0.2615539515641776,0.477651861169019,0.0363584774466237,0.0660255192594947,0.0226660662893857,0.3472886054164635,0.42803464395114,0.0169409618000623,1.0,0.6458172670426007,0.3572307131389144,0.2804123102603141,0.94999923244443,0.0112622663794151,0.5190875407632576,0.02069287548715,0.0,0.8558344006089863,0.0884199377190397,0.0306724509863801,0.2251645792058151,0.1310022517073601,0.0677165022079168,0.2040017860706395,0.487912355984914,0.0670133330131664,O=C(O)c1ccccc1N1C(=O)C(Cl)C1c1ccccc1,2,2.780647049,500.0000000878639
2038,0.1422303375067299,0.7310802550910412,0.0,0.3428017392963364,0.3754419151059954,0.0,0.0116736291235479,6.257541731269304e-05,0.618997361810465,0.3050173979429357,9.134120781371808e-05,1.0,0.3873564029143604,0.3567017356070494,0.2455389677391423,0.9473821344923372,0.0,0.5900662921905016,0.0,0.0,0.5883905102122562,0.0103605389184842,0.0,0.1225066638557362,0.0145070877644708,0.0139625960406593,0.0028872040409576,0.7849414752064705,0.0,c1ccc(-c2ccccc2)cc1,2,1.807454773,2402.500001633597
2039,0.5760008594442361,0.7629355522673363,0.0200637383954551,0.2770893774472766,0.4786647957721981,0.0118621935246749,0.0116757059880041,0.0206020425846448,0.3491760081620005,0.362054868335897,0.0285147803335563,1.0,0.5711171723399502,0.3566517768189649,0.2246953235636911,0.9471521062820442,0.0,0.4428396797631028,0.0182036960543093,0.1807768884166857,0.8556444647397081,0.071008413715525,0.0266614487764784,0.2540551951917408,0.1171252952443318,0.0457364485470563,0.0348050733141746,0.4880209932851589,0.1853336701714743,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,2,2.344390719,1263.9999999655995
2040,0.5736640632278938,0.7107043759132217,0.0187177101684514,0.322129433053657,0.3705206325033745,0.011719501361781,0.0106783244972169,0.020161451859623,0.3527093624633199,0.3085202197680232,9.134120781371808e-05,1.0,0.5752187470863299,0.3574515978093675,0.1570496895357996,0.9510932797438468,0.0,0.5172528157221989,0.0169824536197266,0.0535126528546587,0.8532397097689773,0.0063445084526332,0.0189268364653688,0.0477330212320359,0.1014178258656448,0.0069812980203296,0.0347525762393108,0.4882403525159073,0.1942039776062398,NCCOCNc1ccccc1,0,5.428302039,0.6200000006092924
2041,0.9958093265529346,0.7742649388695143,0.0260416872859716,0.2859744779684431,0.5310399035980434,0.0462209889141975,0.0117184124081901,0.0544173986890092,0.3472652249304478,0.4603331077360703,0.0279555612722805,1.0,0.6832441256972323,0.3565453938127888,0.2338132838979112,0.9466404171582312,0.028383966553963,0.4533013532405938,0.0236274492196619,0.168068149112456,0.9953504413447208,0.1094448859939328,0.0512790705178048,0.2973000591206679,0.2480981760856595,0.0903773238405147,0.0608378265580968,0.4132079116157603,0.1477752133638941,CN1CC2=C(C1)CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2,2,2.5644800030000003,1056.0000005157585
2042,0.6045547525373995,0.941810770598534,0.0870326015954393,0.0320135180369845,0.5820597888044705,0.0962715259327841,0.1359997492969142,0.0545548494814439,0.3449565400961817,0.4678963665647679,0.0217624737713825,1.0,0.774835152870087,0.3559197846018903,0.3043310756585621,0.8460837962112401,0.0447068799513688,0.5180410956399522,0.0879941093011978,0.0471268450854866,0.8556604379790853,0.0723597675558714,0.0994606486172732,0.3662947492764721,0.1752453895502374,0.0280277665319481,0.1745704764313784,0.4878236837760792,0.1360959152728747,Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1S(=O)(=O)O,3,1.783143501,9499.999993636546
2043,0.576104924509478,0.9352066916230192,0.0178705041667491,0.1174083386898827,0.4763330832770296,0.0238309007783555,0.1356753559563315,0.0526874806184331,0.3490675514207272,0.4922412578275076,0.0858602049747544,1.0,0.6076216290679679,0.3612131746341208,0.1359161516262896,0.8490024576281957,0.006048062309157,0.5421252244195347,0.0343887502020437,0.161945493736605,0.8568471815033685,0.0,0.0459801605689301,0.0196684514230847,0.0345428495674741,0.0,0.1745115347343311,0.4876757533401252,0.1781477643996593,CCCCN(CCCC)SN(C)C(=O)O/N=C/C(C)(C)SC,0,4.447,12.489043694141719
2044,0.5741381933847964,0.9391762357739394,0.0122448979591836,0.2500362458308499,0.4987792448350293,0.035158504085343,0.0117008311950725,0.0454085941465442,0.3524454209695995,0.3953347295091054,0.0449527820979395,1.0,0.5536223829619971,0.3567469114429432,0.205065422760825,0.9475758573245155,0.0,0.3749793260523405,0.0111097142651891,0.0507703348022055,0.8540308881774344,0.098872103864017,0.0270032242561844,0.2595173812370613,0.1700616527906663,0.0397087932830286,0.0347760823288338,0.4881715695067565,0.0590275232002567,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,1,3.4363872580000003,113.9999999234582
2045,0.995807543601006,0.7082068916882972,0.0208238484530572,0.3221130970860816,0.3656878562313235,0.0688880947651606,0.0038624998424657,0.0389832228587381,0.3488289475206675,0.4527086227703258,9.134120781371808e-05,1.0,0.7195255179302908,0.3638514388631593,0.1942443646321137,0.9815120380620768,0.0251002985347966,0.4151577390129622,0.0188933388408972,0.0,0.9951107470383356,0.0,0.0357702617037322,0.042159791373555,0.0029014175528941,0.0,0.0608377498148203,0.4132079320130745,0.0,O=C(CF)OCCOC(=O)CF,0,4.91793973,2.200000000557148
2046,0.5748331199224197,0.7368669186824721,0.0391219145272075,0.3020881711603085,0.5212625422730636,0.0474487740986997,0.0068724875432513,0.0605695377900953,0.3488702457329523,0.3994199119436069,0.1137850977107842,1.0,0.5892246232787617,0.3614493984993311,0.1456782668363339,0.97052993007613,0.0,0.5342373030438454,0.0354950521721951,0.1707059475918821,0.8562012070341075,0.0103605389184842,0.0514466698115552,0.1502740634323726,0.0140462249144829,0.0,0.0348346348292594,0.4879697524991363,0.1874510988876997,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O,2,2.156574031,2750.999998542816
2047,0.5753537239118371,0.9412051870793278,0.0387854074704566,0.0315779116103427,0.4758909452116256,0.0208265225705754,0.1359127448457481,0.0186484591162841,0.3469037001064407,0.4279459614961144,0.0073150520623366,1.0,0.7101966155720483,0.3573566276411882,0.2702289744015276,0.8463990814057515,0.0099489743934044,0.5254532040233045,0.0381997449758445,0.024880933399369,0.8550221363134216,0.0340385668127617,0.0453650758378563,0.1643054372144436,0.0377642063739026,0.0152335469831393,0.174549958559334,0.4879905292844022,0.2358121507622803,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,2,2.3207656130000003,1435.000001209951
2048,0.5742288923784276,0.7033559763205895,0.0012826857222035,0.3007939675512687,0.3491861812274848,0.0,0.0068151849415751,0.0258805895575799,0.352424071510388,0.1967707887242103,0.0671547947604707,1.0,0.4093104798609871,0.3611718838888705,0.0808611969670794,0.9692528745058584,0.0,0.5306679815050368,0.001163772202367,0.0,0.7117719246752724,0.0,0.0065943096432431,0.0169152438915214,,0.0,0.017520053525048,0.5355400842432496,0.1128414857802138,CCCCCCCCN(C)C,1,2.735833641,288.99999985971664
2049,0.1786761679289128,0.7033420263260498,0.0,0.2221249341415744,0.204328640270571,0.0,0.2092170715125825,0.0103304013591449,0.3521601520351288,0.2267709207668516,0.0174308309060331,1.0,0.5593394369276623,0.3625083230461311,0.2321044599499239,0.9737805732011374,0.0,0.7380753561998682,0.0,0.0444355614100573,0.4291410383260538,0.0,0.0110347399689586,0.0129087470659252,0.0479013483916122,0.0,0.5909052750009819,0.7941680985327362,0.0,CC(Br)CBr,2,2.435294449,740.9999998407106
2050,0.5764447793276568,0.940079129941968,0.0620796136107207,0.0313334150264833,0.5169920616337143,0.0806240027407612,0.1359124600249256,0.0503159920678046,0.3465194132456469,0.4363157399793447,0.0085801761209257,1.0,0.7528538059212896,0.3570710047435251,0.2411734227707254,0.8464657580706972,0.0275706178059744,0.3930183288634923,0.0593344228731523,0.0,0.8560361063111932,0.0220989586662641,0.0756105508659024,0.1266164150334967,0.0730044397322402,0.0091875655461438,0.1745499607167036,0.4878738347068865,0.1874181742121544,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1,3,1.723051566,7499.999992880511
2051,0.4420992897951621,0.9374170351623108,0.0227755893822126,0.0298968266552847,0.2693948746824149,0.035508052294682,0.1358006210791079,0.0221289187727753,0.3494554037417811,0.4306614429519343,9.134120781371808e-05,0.8262952636408554,0.7746009468308658,0.3641037514417914,0.1972470189941814,0.8680933648232435,0.0075394442534882,0.5739169277624362,0.0241877839837646,0.0257235867297421,0.8536860735444723,0.0,0.0290921118147548,0.3062338102055102,0.2091528672476638,0.0,0.2040017819537025,0.4881293976677187,0.0,O=P(O)(O)CCCl,2,1.609621461,3549.999997336911
2052,0.6024021234911074,0.7358107177081867,0.0280646885330271,0.2900086730050393,0.4333320364435296,0.0237243870493498,0.0660273015245864,0.0251122435219955,0.3472814446262173,0.4140423555968133,0.0192231771562905,1.0,0.7128944958912459,0.3574490115505553,0.2339746175804865,0.9509306873073254,0.0118604256569319,0.5244616747799129,0.0254629047610495,0.0528046536116364,0.8558214518182294,0.0125062767852494,0.0368802200262941,0.079052929819259,0.0510179336975878,0.0060459814369954,0.2040017850856806,0.4879712936920963,0.2170299208010415,CNC(=O)C(N=Nc1cccc(Cl)c1)C(C)=O,2,1.860233592,3500.000001563454
2053,0.4428130191859598,0.937864795357303,0.0177200657178487,0.0307402432166047,0.4446832242076941,0.0448711045117825,0.1357487432655145,0.0197440351815832,0.351599753098083,0.5703262517452025,0.0379647779658519,0.8403003044586225,0.6426563453570185,0.3572161968192647,0.1834252825728338,0.8489778542996279,0.007764696462892,0.4688232953710556,0.0286884215441532,0.0214165510182173,0.8551102579428095,0.0144410045370474,0.0392770620327411,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.1745026167339424,0.488106996609255,0.0,CCOP(=O)(OCC)Oc1ccc(SC)c(C)c1,0,4.508635942,8.999999993101467
2054,0.57361554140544,0.7656884296964868,0.0182782715414002,0.3145111807355311,0.4189550496864711,0.0237243870493498,0.0126073478304339,0.0120055346543455,0.3489257308131931,0.3960501098991046,9.134120781371808e-05,1.0,0.5922550609233018,0.355774579202677,0.3064609294388443,0.9428375804787412,0.0,0.5510459690824345,0.0165837538837305,0.0722409202016254,0.8558299724164886,0.0381908481237646,0.0185287379760775,0.178609253161432,0.1230345725155868,0.0138728115888044,0.0348149700276328,0.4879716201280816,0.0837533166960868,O=C1NC(=O)c2cccc3cccc1c23,3,1.385068125,8124.999991542561
2055,0.5769510122625137,0.7464465070386608,0.0315247728577366,0.3323981570278936,0.4287649758362818,0.0109284999221816,0.0089218067193815,0.0202154927284824,0.627601904918338,0.3859171823231453,0.0097486974477096,1.0,0.6661728820013805,0.3591569325965227,0.2544264068576871,0.959393925584466,0.0,0.3680778463690088,0.0286022161958297,0.0,0.8551869074922337,0.0369028117224083,0.040658910046522,0.0948137627918283,0.0391923478606474,0.0155098816087238,0.0348071177556366,0.4880128166792624,0.3999639671811705,c1coc(CNc2[nH]cnc3ncnc2-3)c1,3,1.457813292,7499.99999922139
2056,0.5732489637411751,0.9417953540723144,0.0748747995803559,0.0320139780483566,0.4912446192567583,0.0962715259327841,0.1359992814816405,0.0393977707655218,0.3449565432119125,0.4664901803140551,0.0217624737713825,1.0,0.7911433881635556,0.355957316822779,0.3002367933466942,0.8460865525132343,0.0503520976294955,0.5631083802850331,0.0769634166053051,0.0235634225427433,0.8556511080913697,0.025390332663,0.0778841342927381,0.158311843849151,0.0962106536458378,0.0090689721554932,0.1745704544968681,0.4878236837761573,0.0484459700689815,Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,3,1.583587159,10000.999990200547
2057,0.5736076438975559,0.9361315067186434,0.0262871394920722,0.2430028512562789,0.3692935461093589,0.0363584774466237,0.135573131949151,0.0281367490967956,0.3468372393691785,0.4249667803745687,0.0466609714865643,1.0,0.6793622104998396,0.3609286030052678,0.1635074132867688,0.8507290810740643,0.0166339166881091,0.5493812929719334,0.0377866776817944,0.0510567384769744,0.8558243329119918,0.0,0.0288987311448453,0.1216257475443372,0.0239506741958061,0.0,0.1744982651223863,0.4879123566237099,0.1009993381693074,CC(=O)NC(C(=O)O)C(C)(C)S,2,2.301148093,956.0000003686004
2058,0.5753829433364441,0.7619919502221894,0.0450206852867237,0.1183957586993262,0.4677868639558766,0.0489925678438977,0.1356454468796989,0.0584628215851673,0.3417457921269702,0.4435978652778224,0.0377045891671313,1.0,0.7107862294235286,0.3591921828736829,0.1977852006701516,0.8493139615798108,0.0178577838079798,0.5200150071293709,0.0499344480163789,0.103347372131016,0.8558352176445158,0.12652023021937,0.0493731742822089,0.0893241690388952,0.1414370033936652,0.0841005070985073,0.1745016985259681,0.4879096381857489,0.1840338583896493,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCNC=N)CC12,3,1.601120901,7499.999994190934
2059,0.4423143513457459,0.751821389079914,0.0215245749124091,0.3253148518836654,0.4571527054552955,0.0363584774466237,0.0116515301593137,0.0171051647851753,0.3472816080498771,0.4261552006456554,0.0197823962175663,1.0,0.5243848211777805,0.3567870704633643,0.2418014416728599,0.9477381572826898,0.0059250464290919,0.5350909311355718,0.0195291032847829,0.048677497658882,0.8558309919263946,0.0163169677066537,0.0173422844876994,0.2244136318697184,0.1007608521160168,0.0122172715355769,0.0348431022857295,0.4879126532582056,0.0,CCc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1,2,1.756960731,4450.000003931299
2060,0.5815801424590503,0.7462096517336578,0.0341376511807438,0.2967162458428325,0.3873855475169429,0.024042987249096,0.0660272133741219,0.0110109565236155,0.3468508862472571,0.4453016017215279,9.134120781371808e-05,1.0,0.801937556132309,0.3572413166831042,0.303544251748375,0.9499129564965472,0.0107501891116248,0.525020096758376,0.0309728632747256,0.0508776311414073,0.9952010131065244,0.0128886858791925,0.0352354827698018,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.204001783613024,0.4852873062891827,0.1789344812096077,NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,2,1.892356669,2569.999999010979
2061,0.4421530856394691,0.9378584861167486,0.0140659949721886,0.0244053781155991,0.3828812550731334,0.0336788742236962,0.1391474504669382,0.0243758801234471,0.3516075782880299,0.4592125686183257,0.0307410671113289,0.8694942471941836,0.6665325285124131,0.3637467137003785,0.1562784347964123,0.8417307400418591,0.0067472271147498,0.5416567712731537,0.0344605879923133,0.0,0.8545973467392949,0.0,0.0391045994441225,0.0182557251738753,,0.0,0.1745795717150223,0.4881261769678746,0.0,CCOP(=O)(OCC)SCSCC,0,5.990015456,0.24999999994093017
2062,0.5815855494696176,0.7458793594612807,0.0376808725430036,0.3340218947276701,0.3574748821040364,0.012180793724421,0.0107043339672905,0.0050394769050991,0.347341448195779,0.4430091455436709,9.134120781371808e-05,1.0,0.7175033863065343,0.357393975536562,0.221986764822605,0.9509120136129328,0.0048868076169572,0.5252021715517206,0.0341876043892889,0.0514198157113353,0.9952007899347588,0.0154168328399009,0.0296661441749273,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349586025561099,0.4852883722538663,0.313887356559399,Nc1ccc([N+](=O)[O-])c(N)c1,2,1.686780925,3149.999999202993
2063,0.5735984347008627,0.7521547301214021,0.0157247768166432,0.2830651496102794,0.4571905117651303,0.035158504085343,0.0107094087940315,0.0328225726920157,0.3524255209110056,0.4181155575779934,0.0484803835295788,1.0,0.5481273548744848,0.3574371790810043,0.1539072403705508,0.9508591086552008,0.0,0.3831639362641865,0.0142669851475368,0.0286317194552897,0.8540664051751146,0.0246018744816055,0.0270278891109481,0.1393376091492612,0.0479013483916122,0.0089383658939917,0.0347734299098737,0.4881862429440516,0.0659865676926399,CCCCNCC1COc2cccc(OCC)c2O1,1,2.882244758,348.00000003797504
2064,0.4417953278162112,0.9390957804048952,0.0281319899443773,0.2542542197076549,0.5017076913383642,0.0706023924964739,0.0660274704839748,0.0389785494139365,0.3488911929765592,0.4371196407748935,0.0280472329272353,1.0,0.6194636186240992,0.3571889902746308,0.2353788386224999,0.9495107930474544,0.0114335506228915,0.3758322927677542,0.0255239668827786,0.1070989306101398,0.8559754731503362,0.0785207634120363,0.0437261765325499,0.1203541002756745,0.1942743828671537,0.0241437035917957,0.2040017879548394,0.4879714852925423,0.0,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,3,1.547491645,10000.000001995548
2065,0.5771239670386852,0.7616048499154419,0.0220233971377105,0.2860972286307769,0.4334620492065979,0.0,0.0077749683334762,0.0259016826218149,0.6349337812760307,0.4067270018642192,0.0558197813367473,1.0,0.5793150291549014,0.3599167533134296,0.2093131022987591,0.9639811328021424,0.0,0.4839924821601338,0.0199816813634812,0.0528631719455289,0.720096182904051,0.0868755259451577,0.0344963213515294,0.1238290928843209,0.0599266313583953,0.0562741080865637,0.0177840228223431,0.5351094463770076,0.4058307467381671,c1nc(NC2CC2)c2ncn(C3CC3)c2n1,1,3.219019984,129.99999989006878
2066,0.4399137814024505,0.9361506038748332,0.00365407074566,0.2270820323085357,0.4791302047650283,0.011719501361781,0.2091794569035079,0.0121294814454369,0.3524256242838529,0.3072183000308232,0.1148017414896449,1.0,0.4610387094286975,0.3569735396400379,0.1422170338194228,0.9487022948760624,0.0,0.5004661208325921,0.0033153140209407,0.0522213511292172,0.8533591772451544,0.0078926759647591,0.0125078625771507,0.1274553095343743,0.0190096627068851,0.0060459814369954,0.5908965433664316,0.4882403536011085,0.0,CCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1,1,3.169541598,250.0000002207178
2067,0.5749601204444799,0.9356422546294312,0.0226132742136621,0.0270382030311419,0.4206410663501123,0.0447134111575866,0.6409655463137047,0.0417613578361172,0.3413591914116604,0.5149597424467705,0.0491341348384037,1.0,0.6244594883975972,0.3627040418026553,0.1520890064205008,0.4909026681792338,0.00873915549145,0.4864185131815002,0.0205168729009895,0.1131519618702685,0.8557410996570065,0.0,0.039368607789238,,,0.0,0.1399243096012876,0.4879981560387642,0.0754345704695525,CCO[Si](CCCN=C=O)(OCC)OCC,2,2.544,706.8735999430303
2068,0.4425994865343805,0.7289160316326699,0.0208238484530572,0.2744412353746842,0.4542058101592833,0.0471633897729119,0.0079239736131432,0.0254887345313112,0.3488889306636805,0.3993124873013657,0.0868458497702233,1.0,0.5050166702627515,0.3610460131396121,0.1332347011667592,0.9684092055241136,0.0,0.4097699266796608,0.0188933388408972,0.0,0.8568338821430105,0.0238761774434119,0.0249306201470903,0.1398554006585304,0.0426752498792811,0.025650926838165,0.0348577582198962,0.4878635274696368,0.0,CCCCOC(=O)C1CCC(C(=O)OCCCC)C1,3,1.619043538,6500.000001413279
2069,0.5734166638458527,0.4913623220961189,0.0206021496862566,0.3221738971448267,0.1572283478293697,0.0,0.0036042629634678,0.0132945681030514,0.352017521867157,0.2134237424525317,9.134120781371808e-05,1.0,0.4877382663668489,0.3639319178863714,0.055443388364156,0.9830939892589452,0.0,0.7560757863838231,0.0186921930281424,0.0572634389105794,0.428320578366732,0.0,0.0110001057902603,0.0730229006955013,0.0048356959214902,0.0,0.0174368801145272,0.5357230459129194,0.5176414147547657,NCCN,2,1.836370366,875.999999666496
2070,0.5961255526151998,0.7723968622428389,0.0192086145806528,0.3305661767934441,0.4994626520502537,0.011719501361781,0.0110740581567363,0.0229975392452314,0.3491037432091284,0.4507435923411051,0.0103079165089854,1.0,0.590444108220099,0.3572517547250131,0.2251611008256468,0.9500618785491516,0.0,0.3751423066642767,0.0174278479193979,0.0580192208525609,0.8557042686617022,0.0639176346999908,0.033541567380553,0.1919101252424028,0.0690768193801109,0.0312856337049,0.0348073323613248,0.4880080818547819,0.1670556891049684,COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1,3,1.759,5597.818929705972
2071,0.4394221682867549,0.7254507392178181,0.008008867950672,0.2640780348874099,0.4202030059931682,0.0126340903972739,0.0079915418588749,0.0119034857091006,0.3526119821656417,0.2439516886689065,0.1145271933033751,1.0,0.4089446857404447,0.3602147253507335,0.099026182202176,0.9645514149081708,0.0,0.6926534088994196,0.0072663924857671,0.0289035036829259,0.7110148017774054,0.0,0.0056746099809354,0.0998943405474834,0.0145070877644708,0.0,0.0347353185924151,0.4883122293830078,0.0,CC(CO)C1CCCCCCCCCCC1,3,1.354884095,10000.000011417018
2072,0.4399675554449611,0.9365584713514844,0.0049605099071636,0.2582940244557747,0.3571522413650921,0.011719501361781,0.0101271899885438,0.0118950021994728,0.3418027364990927,0.2993457057171558,0.0574873158318387,1.0,0.4497614344806672,0.3579937094147735,0.137121464666508,0.9537007370435964,0.0,0.510546285952797,0.0045006375603886,0.0,0.85376047807159,0.0281763019410346,0.0064165589075874,0.0487920064683835,0.0048356959214902,0.0443178118872227,0.0347536859853971,0.488243452318001,0.0,C=CC(C)=CCC1OC1(C)C,3,1.3865707180000002,6251.000002921772
2073,0.5736092138652131,0.750055235243064,0.0262871394920722,0.3312143648544715,0.4561288639392022,0.0363584774466237,0.0113129422356692,0.017230448603264,0.3472833998977827,0.4279039898468983,0.0103079165089854,1.0,0.5910517285854273,0.3570605325359491,0.246426421491785,0.949091505102189,0.0117884279237596,0.5586462238401368,0.0238501463694976,0.024880933399369,0.8558309859535774,0.0209656213887604,0.0240413638987479,0.188192434084564,0.081675796658344,0.012091962873991,0.0348431277733273,0.4879123564689046,0.0667891340230894,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,3,1.688503193,5230.000005080157
2074,0.5766551861833775,0.755527596531098,0.0407925730913121,0.2789258850104311,0.5266314701506668,0.047020697610018,0.0112947593524445,0.0687690042124744,0.3490809570331033,0.4593866959945298,0.0381721365734523,1.0,0.6325086176374719,0.3568686678767299,0.1780213689398148,0.9483044145949524,0.0,0.3763017857629284,0.0370108295468831,0.1646291826758684,0.8565757181375948,0.0362504774206635,0.0591040678944394,0.1859447245461571,0.1084475880318745,0.0213047689745722,0.034844181482153,0.4879279161142219,0.230537480226934,CCOC(=O)N(C)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.590458399,1000.0000000309371
2075,0.5732470460582826,0.7515815097794498,0.0103010748431283,0.3202102304631946,0.3403972358000342,0.0,0.0112003216423212,6.257541731269304e-05,0.3526621338660966,0.3018653496850175,0.029998971518738,1.0,0.4643473538548384,0.3570038777397942,0.1566176318341345,0.9489117732988483,0.0,0.5939341863999641,0.0093460965140712,0.024880933399369,0.6010038056521572,0.0161929921688284,0.0058291030021366,0.0804629135512144,0.0345428495674741,0.0052359735152472,0.0174252531494748,0.5357765547257713,0.1097220402170637,CCc1cccc(C)c1N,2,2.184065542,885.0000001891361
2076,0.4422699495163489,0.7108695097092789,0.0104119242265286,0.2851342417849824,0.4099335142555427,0.0235816948864559,0.0109436706121257,0.0127756549743119,0.3491219229993782,0.3904851550961096,0.0394734512273189,1.0,0.4877013888392812,0.357250414449449,0.1640727619075107,0.9500650552608102,0.0,0.4107286137889574,0.0094466694204486,0.0561790697707233,0.8565179874195097,0.0063445084526332,0.0124029311649962,0.0942067307624074,0.011975337097903,0.0069812980203296,0.0348392832514698,0.487954325406387,0.0,CC(C)CC(=O)OCCc1ccccc1,3,1.520677265,6219.999996221605
2077,0.581834723406627,0.7574058597093181,0.0445693699400225,0.1184873131627869,0.4965039150913704,0.047943282335298,0.1356452179814393,0.0211908945841366,0.3468509031661549,0.5009327682676431,0.0678968903530615,1.0,0.6878191973859238,0.3571504391635141,0.2010440853891723,0.8493842273438937,0.0263260815898095,0.4638618175388639,0.0495249726118424,0.0760449682155452,0.9953583182947296,0.011912857576339,0.055466099779181,0.1320059201713933,0.0980736670750325,0.0045344860777466,0.1745017010550711,0.4852275401809138,0.1056009792704829,CCCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.384620361,146.99999987024745
2078,0.995656480388688,0.7400015961683823,0.0153486806943922,0.2819683984652514,0.51207072960035,0.0461635487443613,0.0111155790874044,0.0440676019732317,0.3491395675597639,0.3817865211067104,0.0375217126358162,1.0,0.5857722908159734,0.3572292754802957,0.1991539884117787,0.9499262314893634,0.0,0.3785514520495151,0.0139257556437563,0.1096917226253821,0.9951929225593892,0.0365064297664867,0.0322903112455903,0.2438783032987386,0.0435163777534794,0.0342530894144629,0.060828787705866,0.4132595203512094,0.0533309092385045,COc1ccccc1OC1CCN(CCCC(=O)c2ccc(F)cc2)C1,1,3.1711678830000003,241.00000015169098
2079,0.5769776243928997,0.9368636821226596,0.0107009244046794,0.2591286515565115,0.4911541803675543,0.0,0.0125991383867812,0.0258805895575799,0.3253980241590203,0.3377365384591625,0.0474637397507181,1.0,0.4665908576817582,0.3558345550426267,0.1818420558158973,0.9431449716260202,0.0053748415262029,0.5034918398193472,0.0097088773549325,0.0,0.7231020478620291,0.0208601163312768,0.0124306823145442,0.2131421069806101,0.0349164124699611,0.0112819549522427,0.0177829907886371,0.5348754186706328,0.1017323967819995,CC(C)=CCC(C#N)(CCN(C)C)c1cccc2ccccc12,1,2.884303886,399.9999998859157
2080,0.5738832622629084,0.9374207701515744,0.0628753538272728,0.0285987587702888,0.467798586603917,0.0716219039424015,0.1358672229238461,0.059437779501673,0.3470988028781341,0.4214394271133945,0.0567447534606533,0.851480449819252,0.6969292367927061,0.3619265057087152,0.1539494321254731,0.8663460264562334,0.0429571339493048,0.5290336435563199,0.060570032865789,0.0561138525800957,0.8560350391304146,0.0,0.0597414617818219,0.0369965237527376,0.076442660709053,0.0,0.1650819301846537,0.4878949954152169,0.1687279961534665,CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(=O)O)C(=O)O,1,3.081452104,267.99999983549253
2081,0.5884746544733968,0.7304074709251491,0.0412597240642134,0.3122479238417679,0.5247463405158498,0.0349714871712776,0.0109630444345728,0.0668956722289244,0.3472951109535719,0.5109960189354963,0.0095658209163945,1.0,0.6489478455039812,0.3572502067473517,0.2031331735011648,0.9500654703612912,0.0048868076169572,0.4417290621253142,0.0374346725094735,0.1431585972764485,0.9952019400022372,0.0380783089991879,0.0587715367990458,0.1389836462397193,0.0137443668321773,0.0258416114586935,0.0349620700274209,0.4852843973185224,0.2339367744764223,O=C(CN1CCN(CCc2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1,1,3.3310000000000004,179.8617249982543
2082,0.5740463116808419,0.9598476629596028,0.0246085631148676,0.2308256219199786,0.5684557254986643,0.0487071835181099,0.0115868626735403,0.0593612775910597,0.3524440407215332,0.3890690169238613,0.1497211552648689,1.0,0.5124084728305831,0.356861527793827,0.1620872212080326,0.9481189886004197,0.0111190446813847,0.3921132380756531,0.0223271852157827,0.1837736286664053,0.853859398468815,0.1450356857050422,0.0327860600233495,0.3252107215179483,0.1302517623369239,0.0853677233558068,0.0347770477322196,0.4881779081845619,0.0418911190445578,COC12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,2,2.6699209390000003,999.9999992664953
2083,0.5740554307786956,0.7572477297095248,0.0116946099487321,0.2921863078454034,0.4726805706123385,0.0235816948864559,0.0660246310043712,0.0319516551792363,0.3490170879523356,0.3627821253152455,0.0591645062370716,1.0,0.5585511144891002,0.3570219386330412,0.1604571200348557,0.9489926656511286,0.0,0.4951977810574804,0.0106104416228156,0.0575352231382156,0.8556628265587732,0.011912857576339,0.0254486720012975,0.1740015008083678,0.0479013483916122,0.0052359735152472,0.2040017855466221,0.4880100031545932,0.0662951816469785,CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.151527245,2200.0000023400557
2084,0.439966790564084,0.937689506392633,0.0049605099071636,0.2394862910660319,0.4279297692321466,0.011719501361781,0.0665647728724826,0.0105751913998565,0.3530926512359227,0.3442103078310046,0.0234268736363233,1.0,0.6702800272703799,0.3572070449193638,0.3594616118601541,0.949595779610698,0.0093239388712672,0.5148393352071676,0.0045006375603886,0.0720351362330047,0.85363188741931,0.0948934115501794,0.0348842001172984,0.0979184286846138,0.0217606316467063,0.0757030363494367,0.2040426362575541,0.4882434212113596,0.0,Clc1cc(Cl)cc(C2(CC(Cl)(Cl)Cl)CO2)c1,2,2.329641911,1499.9999990681824
2085,0.5747666177242479,0.9349764258214744,0.0,0.2633754094412281,0.3560832140225183,0.011091493833384,0.0108988162067251,0.0259675627741711,0.3534119616259068,0.3738240981379409,0.0097486974477096,1.0,0.4497614344806672,0.357273498759981,0.1386799878297219,0.9501845342269865,0.0,0.5195851836020319,0.0,0.024338748829441,0.575469470059932,0.0063445084526332,0.0070210996343146,0.0511884289605477,0.0673185671052542,0.0069812980203296,0.0175719350768217,0.5354108105889284,0.1201446940482663,C[N+](C)(C)Cc1ccccc1,0,3.778860019,25.000000021117994
2086,0.4416651138199725,0.9365796117778648,0.0750331558423563,0.2534744221449669,0.4906526249727218,0.1362312272635344,0.0067425677797567,0.1167973232154714,0.3524455747456801,0.3917908487621985,0.0809607327081015,1.0,0.588443396430838,0.3613561421144144,0.1531642193824905,0.969787450943322,0.074072244301235,0.5218084825968629,0.0680770819489592,0.0,0.8542262426151357,0.0688364136259678,0.0668846990748738,0.0814971755031652,0.1558205537927402,0.0289304466609939,0.0348465005281671,0.4881088869888395,0.0,OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,3,1.5343596659999998,10000.999990384427
2087,0.5751590194546392,0.758442036801536,0.0167184623606959,0.3279015318235437,0.3732822202550917,0.0126340903972739,0.0095742412408601,0.0098415002797441,0.341767831029902,0.434251914699052,0.0199652727488814,1.0,0.6007696603693202,0.3583930593487689,0.1942467052250523,0.955492825193155,0.0,0.4515431256565286,0.0151685494154199,0.0822802870857886,0.8556612441372518,0.0181055276248427,0.0188476172732078,0.0591685266366582,0.0345428495674741,0.0040557676451471,0.0348070061337668,0.4880105996161274,0.1131259811465197,C=CCn1ccc(=O)c(O)c1C,2,2.314899024,800.0000005036138
2088,0.581580680758824,0.7407535251046983,0.0254953581820701,0.2272989693911641,0.4241796012621492,0.0239002950862021,0.2091794058079517,0.0242307691091567,0.347328514411893,0.4283512843204948,0.0097486974477096,1.0,0.7095123256807219,0.3572392202673898,0.2146667291602231,0.9500144280884528,0.0048868076169572,0.3755314272447024,0.0231317684668019,0.1579977998102442,0.9952010782475814,0.011912857576339,0.0366672772943003,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.5908965426164374,0.4852873638642229,0.1564772902476842,COc1ccc([N+](=O)[O-])cc1CNCCBr,0,4.160061658,20.000000021673486
2089,0.5884700503959144,0.7303679144294198,0.0399770383420099,0.305107105443087,0.5012951858277183,0.0349714871712776,0.0089528434805965,0.0420944377547853,0.3472599370814013,0.510909346814219,0.0773713700616424,1.0,0.6138383621490653,0.3591258960294122,0.1543231643122318,0.959298881113343,0.0048868076169572,0.4417303769007192,0.0362709003071065,0.0,0.9952016990751418,0.0213732616280705,0.0513126689880269,0.0924587377173277,0.011975337097903,0.0079775468517719,0.0349620417445788,0.4852844667803371,0.205884834754478,CCCCCN(CCCCC)CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,2,2.644,799.9798190736749
2090,0.5752628596202658,0.9361475000208876,0.0196916011797541,0.2682272542592566,0.4013322564103876,0.0237243870493498,0.066025331076497,0.0338927552047947,0.3489134698924055,0.4219296626734748,0.0570651674121584,1.0,0.6891166827148242,0.361048744489221,0.1916006046923182,0.9687997004059272,0.0226848562259916,0.5355016600048401,0.0178660584400423,0.04921868692246,0.8558520663300542,0.0179449798006093,0.0311790700173665,0.1164148566870481,0.0512502846513989,0.0031415841091483,0.2040017833590257,0.4879713040409751,0.1840572968958515,CC1=NC(=O)N(C(C)(C)C)C(=O)C1Cl,3,1.6271189819999998,5112.999997290536
2091,0.4403902609805965,0.9378654889542573,0.00730814149132,0.0157043993385572,0.4660726336800657,0.0223844605761725,0.1437068054906733,0.0192356453485192,0.3516284239295528,0.3755376460051792,0.0449694216937821,0.8965878305864591,0.7127296208931022,0.3572414188734046,0.2388284314544593,0.8234990175151259,0.0056513233957859,0.5302455565825985,0.0398556060415581,0.0663565552836516,0.8535572772445884,0.0263538621133865,0.0458122598816074,0.133976547423146,0.0479013483916122,0.024474168643871,0.2040017948334978,0.4882729994455174,0.0,CCOP(=S)(OCC)SC1CCSc2ccc(Cl)cc21,1,3.76758341,62.99999999981496
2092,0.5769751711176376,0.7132776246075107,0.0245927274886676,0.3158126962227769,0.4119087490622251,0.0235816948864559,0.0109553744481896,0.0133465268276579,0.3252510121216434,0.4636081688162664,0.0190403006249754,1.0,0.6250606871739095,0.3572358115522992,0.2146449453660342,0.9499622937182348,0.006048062309157,0.4619517213639193,0.0223128176577288,0.0589213878231765,0.856615996551862,0.0103605389184842,0.0242403931903149,0.103901029412177,0.0140064392381388,0.0060459814369954,0.0348394328551489,0.4879539074857693,0.1484998166996329,CNC(=O)Oc1ccc(CCC#N)cc1,2,2.517725721,620.0000004944528
2093,0.4395847701321955,0.7033535022454656,0.016017735901344,0.2871640446433846,0.238286411496581,0.0252681807945478,0.0059395338975467,0.0232360061678245,0.352450652307626,0.259514729562448,0.0287893285198262,1.0,0.5061179535012578,0.3618713930955793,0.089630327803794,0.972514704645826,0.0,0.6902031958488061,0.0145327849715342,0.0289035036829259,0.7113699726292851,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.0347445309335686,0.4882608670347157,0.0,CC(O)CCO,3,0.954787394,10000.999995523807
2094,0.442931179436401,0.710363505845552,0.0171697777073972,0.3797009476961506,0.3512568996112948,0.0354438884111308,0.0088097124182238,0.012131138249959,0.3489046441711879,0.4285240131243942,0.0205244918101572,1.0,0.5615977080979124,0.3592578172530412,0.1904348417674872,0.9597621697400016,0.0118500928581839,0.4839372560000328,0.0155780248199565,0.053162224019951,0.8573334716822922,0.0,0.0180332881455865,0.0466574788514509,0.0072535438822354,0.0,0.0348666742940906,0.4879425170090367,0.0,CC=CC(=O)OC(=O)C=CC,2,1.799706924,2444.9999988452723
2095,0.4422705955511381,0.7281737919618972,0.0104119242265286,0.2747014910311285,0.4405851483354608,0.0235816948864559,0.0091390679546394,0.0127756549743119,0.3470455455220078,0.4119672079199249,0.1065369047799759,1.0,0.4454680994001113,0.3588628357861931,0.1128000238114136,0.9578424161178212,0.0,0.4144692404995663,0.0094466694204486,0.0243809785274503,0.8565238943811427,0.0,0.0123559655874106,0.0887223103552697,0.0190096627068851,0.0,0.0348392994720789,0.487954276644691,0.0,C=C(C)C(=O)OCC(CCCC)CCCCCC,3,1.4054975790000002,10000.999997593082
2096,0.4399174152777614,0.7578044781801612,0.00365407074566,0.1183996629480317,0.4499639161594274,0.011719501361781,0.1356454699260287,0.0125568472078431,0.6191965638074509,0.3520915065609333,9.134120781371808e-05,1.0,0.519946733875966,0.35685050961449,0.2546643582824034,0.8493119693796541,0.0,0.382959241437956,0.0124027944900414,0.049506085903579,0.8536035674057867,0.0188198835219952,0.0136614520344003,0.2089013098819788,0.0575264994862477,0.0275660542738992,0.1745016971644796,0.4882403366766285,0.0,c1ccc(C2=C(c3ccccc3)SCCO2)cc1,2,1.928317317,3000.0000004555363
2097,0.4414498728950216,0.7565324687030905,0.0307844573328846,0.3220291535685305,0.3878234006665583,0.0497644647164967,0.0109896243369042,0.0213951076710758,0.349029338927838,0.4073089175811665,0.0197823962175663,1.0,0.5810223502306597,0.357192835270472,0.2112316712506514,0.9496223721013982,0.0114137652251018,0.5307008790494783,0.0279305328568093,0.0811672995092941,0.8556424860842068,0.0174717961865183,0.0233150477316246,0.0975714702235607,0.0800105242442989,0.0045344860777466,0.0348098650888886,0.4880026376193502,0.0,CCC(=O)c1c(O)cc(O)cc1O,2,1.883911821,2380.000000768967
2098,0.5766536634220814,0.7554970147551197,0.0371385023456521,0.3101618411199818,0.5203068569225624,0.0353011962482369,0.0112953376914261,0.0619021204559028,0.3491126142679598,0.4095331232578522,0.038731355634728,1.0,0.615603537249208,0.3568686688563863,0.1759369460539194,0.94830442019906,0.0,0.3763017915361809,0.0336955155259424,0.1927187175612301,0.8556836506893609,0.0329714022763946,0.0531358140649328,0.1874618926629219,0.0956728887406726,0.0072551777243946,0.0348096987326828,0.4880024061754275,0.2414251164504905,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.5810145280000003,980.0000010912479
2099,0.5736027694065722,0.751994403389709,0.0275381539618757,0.2946210101399884,0.4657505108771037,0.0371303743192227,0.0660692818199562,0.0164210811358595,0.3473006391984989,0.4035312432238034,0.0095658209163945,1.0,0.6972615826632667,0.3572091143817943,0.2876037844785424,0.9498676315853049,0.0059250464290919,0.5812144397474448,0.0249851834557568,0.024880933399369,0.8556548216787593,0.0306339967058758,0.0358309796128392,0.2065176960328374,0.1028167234747178,0.0104719470304945,0.204010578449582,0.4879407945046579,0.0645973488722574,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl,2,2.339030084,1430.0000012990665
2100,0.5741478652855305,0.7479562925698539,0.0184524634296007,0.3334566659980743,0.4160113690157768,0.0354438884111308,0.0109752852170429,0.0256834351528663,0.3472882220646257,0.4115604288440281,0.0103079165089854,1.0,0.6197311679093069,0.357202275536696,0.2267495207189824,0.9498015215776762,0.0,0.3940429594278808,0.0167417970223235,0.0551706017672559,0.855853981344902,0.0278117339610775,0.0253903047925427,0.1218629925191683,0.0562755487149115,0.0087483713277916,0.0348180108277139,0.4879711518522354,0.0888310100679348,CC(=O)c1ccc2c(c1)OCC(=O)N2C,2,1.768136825,3500.0000000078035
2101,0.5732573143798672,0.7086815218893303,0.0207129990696569,0.2797810603433056,0.3388082184791351,0.0235816948864559,0.0071562758113429,0.0123925489593366,0.3473656016157354,0.4630007207981023,0.0564706720529779,1.0,0.5808767303977438,0.3608017553832673,0.132440557739227,0.9673919375250398,0.006048062309157,0.4302969646347423,0.0187927659345198,0.0,0.8565495768070034,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0222143542724669,0.0348394177471198,0.4879539269385121,0.1061605388797088,NC(=O)OC1CCCCC1,2,1.813477876,2200.0000005889337
2102,0.4426474879520299,0.7388420310164653,0.0244779191987173,0.3423140982042882,0.4092155957621152,0.0588828911346929,0.0087343348281815,0.0321675326719873,0.3489071412869307,0.4803322793558423,0.0307410671113289,1.0,0.5625405056035067,0.359209239580109,0.1569225924228494,0.959329128969656,0.0118500928581839,0.3759698464249894,0.0222086528618379,0.0,0.8568770889344255,0.0,0.0308737494574787,0.0588511600664416,0.0345428495674741,0.0,0.0348611092394411,0.4878636630406759,0.0,CCOC=C(C(=O)OCC)C(=O)OCC,2,2.368780241,924.9999999716512
2103,0.6042903542962328,0.7078950782399859,0.0248223440685682,0.3424795882539622,0.2924617834393019,0.0354323320353524,0.0039715741502646,0.023899905872609,0.3413730323596506,0.595946651423485,0.0103079165089854,1.0,0.7179401516282651,0.3635760932707662,0.1905730330071548,0.9807997350128362,0.0059250464290919,0.398198000030443,0.0225211472495105,0.0,0.8565827600759733,0.0,0.0238210308040288,0.0182557251738753,,0.0,0.0348392652293085,0.4879542847122746,0.2767929344631031,CCOC(=O)C=[N+]=[N-],1,2.455240878,399.99999988114547
2104,0.5747657871570662,0.7632042039896062,0.0142916526455393,0.2632406061531865,0.4511018954171435,0.0118621935246749,0.0103656810250728,0.036256624852736,0.3491446423289869,0.3440425201056186,0.0489479309358998,1.0,0.5276914869950755,0.3579265896604123,0.158943953885229,0.953308296227709,0.0,0.5287049614786621,0.0129667211436576,0.1286789733595822,0.8556440137186686,0.0652570658708284,0.0198393824820113,0.1644099242133126,0.1556799309865423,0.0377058661679852,0.0348050618068473,0.4880210579429841,0.1448506927223839,CCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2,1,3.049136937,220.00000020136483
2105,0.574981643816846,0.937863762408247,0.0211682733229082,0.0212426270124013,0.4121268718790397,0.0335766908642588,0.1429065783508493,0.0234966303542498,0.3516406277329272,0.4704646098900343,0.0205244918101572,0.8760259758593915,0.7758212045803027,0.3617464659935995,0.2049976613790208,0.8269888489319642,0.006668792743928,0.4683885723393113,0.034255850290045,0.1058714979604726,0.8541229118711166,0.0063445084526332,0.0463326532277087,0.0259059694501715,0.3133461132516658,0.0041887788121977,0.1748346612103659,0.4882696010455231,0.1676410750004523,CCOP(=S)(OCC)Oc1cnccn1,0,4.54978072,7.000000007784137
2106,0.5798988524463933,0.7539620219786353,0.0256062075654704,0.2752886858595699,0.4371535550646975,0.011719501361781,0.0123787731161262,0.0124658740528188,0.341810721862865,0.3672762541527936,0.0284129859898655,1.0,0.605534278473642,0.3559627559840696,0.2144625277479775,0.9437467840393138,0.012178769139018,0.3864598118473583,0.0232323413731793,0.0235634225427433,0.8585685192094038,0.0220989586662641,0.0242192641397502,0.1537273681544685,0.0654095241471157,0.0112819549522427,0.0349004786803606,0.4858977358452658,0.131161782566699,CC(Oc1cccc2ccccc12)C(N)N=O,1,3.407989193,90.00000008690569
2107,0.4423598145974059,0.9356400249508018,0.0213741364635087,0.0270384667978042,0.439578660292224,0.0564329125193677,0.6409655510001675,0.0432374906836975,0.3490870231253252,0.5146105776558028,0.0287009842360602,1.0,0.5858922432417037,0.3583750200443698,0.1645073021668388,0.4909025475182927,0.00873915549145,0.4140015884923913,0.0193926114832707,0.1463334743278197,0.856574417590028,0.0,0.0385578076942462,0.0364448412033468,0.1088411778340712,0.0,0.139924311374561,0.4879222431780806,0.0,CC=CC=CC(=O)OCCC[Si](OC)(OC)OC,2,2.062520261,2375.999997879331
2108,0.4428153572520859,0.9381215593447664,0.0177200657178487,0.0307377493567131,0.5266530339440001,0.0448711045117825,0.2094725090701283,0.0685919408263742,0.3515184726956827,0.5248240849242742,9.134120781371808e-05,0.8255099880002823,0.723545241272695,0.3608030659840041,0.2770160592260244,0.8698208838986373,0.007764696462892,0.55155679339845,0.0196009410750525,0.280928430777555,0.8550303218869911,0.0,0.0850409228444356,0.0508803414741729,0.0145070877644708,0.0,0.5909664150991354,0.4881067816370359,0.0,O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,3,2.211995757,6251.000001811509
2109,0.5749438309667478,0.7426784626083405,0.0233140006730141,0.292623141332177,0.4678652676851812,0.0362157852837298,0.0113940488101358,0.0232032342163263,0.3491619625701794,0.394580449865549,0.0193148488112453,1.0,0.5857569288241865,0.3570104364270885,0.2561897589274761,0.948840065163297,0.0060587090966886,0.3955108140622683,0.0211526373448752,0.048677497658882,0.8556629179630388,0.033768162749247,0.0253329456470278,0.2021924159306642,0.1084841805237515,0.0150851323403774,0.0348085200768611,0.488005274954594,0.0635249147940997,CC1Oc2cc(C(=O)c3ccccc3)ccc2N=C1O,2,1.882904918,3499.9999975791975
2110,0.4422542713676991,0.7580751092814578,0.0147667214315406,0.2901662913345469,0.387446552657737,0.0244962839219488,0.066121355063804,0.0112589689847476,0.3473033805069841,0.4034440892968585,0.0095658209163945,1.0,0.707796367603286,0.3572413339702593,0.3550495740402676,0.9495904597897517,0.0059250464290919,0.5812886556753852,0.013397747885275,0.0463115495032625,0.8556540901932567,0.0181055276248427,0.0288193607330715,0.0964725522217488,0.0737783374074686,0.0045344860777466,0.2040193800326933,0.4879530128774894,0.0,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,2,2.209310143,1478.9999994208622
2111,0.4427967040172293,0.937419960806528,0.0264296601278726,0.0312687403093768,0.4821783678546427,0.0467002825827683,0.135745681797742,0.016634726728083,0.3494376250049123,0.5309829250979684,0.1618995918462795,0.8053516298608836,0.5026331111302603,0.3609003293686835,0.1065222534302518,0.8696078629742247,0.007764696462892,0.5765660292052244,0.0275030980047053,0.0,0.8541639742724652,0.0,0.0301556212845967,0.2083718953808351,0.0596824975372054,0.0,0.1650846308856162,0.4881066229327198,0.0,CCCCCCCCCCCCCCCCCCOP(=O)(O)O,2,2.000595196,3499.9999985481086
2112,0.5732468997331945,0.711622385820905,0.0103010748431283,0.2187814535877579,0.2987411711330998,0.0,0.4200407863942761,6.257541731269304e-05,0.3544878623437216,0.3114597399438511,9.134120781371808e-05,1.0,0.6202473878658852,0.3574461967686813,0.2875322729695101,0.8653151211454208,0.0,0.6207428073104815,0.0093460965140712,0.0404996135838671,0.5768423536526661,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.9999563729211668,0.5357765842482853,0.1366223908525117,Nc1ccc(I)cc1,2,2.621992,523.000000167359
2113,0.5747153495824151,0.7423262193289164,0.005103030542964,0.3346435506388324,0.3432561118085586,0.0,0.0115528884002736,0.0051008047451051,0.6232689018560732,0.3389039027848717,9.134120781371808e-05,1.0,0.4883884173433666,0.3566585410103431,0.2620664922052637,0.9473099667959324,0.0,0.5244192362349815,0.0046299455828738,0.050673107861276,0.7152348804012421,0.0207210778369684,0.0067598773604484,0.093363424015879,0.0145070877644708,0.010729178520388,0.0175680038430226,0.5354241184353081,0.1272421391994059,c1ccc2ncccc2c1,1,2.5139882730000003,395.50000033346464
2114,0.99652285485605,0.9361508087448126,0.0113541439854312,0.2758497608863219,0.4040892244557159,0.032587057488373,0.0109982192897807,0.0101390340728975,0.3532138127829592,0.5007680090394232,0.0194215811479027,1.0,0.6922058393583134,0.3571349238458912,0.2599971936548251,0.9496709572522,0.0119117249191058,0.5675321449866082,0.0103015391246565,0.0,0.9966162742317944,0.0450245389521894,0.0304938499440133,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608762957976162,0.4131886642929199,0.1832604949270201,Cc1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.502043252,63.00000000824598
2115,0.5775939692652476,0.7206557873946928,0.0284882915338783,0.2943630690997258,0.4241128023872231,0.011719501361781,0.0056411191799564,0.0345796643940408,0.3524211599115474,0.4126256616018487,0.0587881637071108,1.0,0.6010617948757927,0.3622002469401037,0.1411176794076626,0.9744230161393678,0.0,0.4093324532079756,0.0258472369389917,0.0528631719455289,0.8536020337062945,0.0126890169052664,0.0398468050511104,0.081180010632496,0.0492522549660833,0.0024334605870882,0.0347572857934622,0.4882208671084399,0.394622640807418,COc1nc(NC(C)C)nc(NC(C)C)n1,2,2.089591016,1833.0000007726196
2116,0.5742747454286181,0.7399550789103424,0.0128031037827352,0.118423841503735,0.496551173953813,0.0118621935246749,0.1356454905298839,0.0376675428259506,0.3491135026295955,0.3626529827578522,0.0167895317709175,1.0,0.5650443219183486,0.357077466450741,0.2014063533481494,0.8493225702240063,0.0,0.5307811448363218,0.0207036511556904,0.0479976630281929,0.8556441566522415,0.0167050473711174,0.0260203180766437,0.1916322571517174,0.0305022958324329,0.0130272794573251,0.1745016998977662,0.4880207167153091,0.1048115380685809,CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,2,2.356015653,1500.0000013296942
2117,0.5743279767751803,0.7384371345227665,0.0244977137314673,0.2785823135196862,0.4925576175169897,0.0354438884111308,0.0107047816619627,0.0567175599548995,0.3488962957176945,0.3632730377653009,0.0197823962175663,1.0,0.601850414414968,0.3574384226282899,0.1797099536885258,0.950990310047608,0.0,0.3793962533946426,0.0222266123094053,0.1961290655611793,0.8558557820759574,0.0417888148869178,0.0397958825983418,0.2055899533413378,0.0463244140048003,0.0379985972322156,0.0348177992122992,0.4879708750705842,0.1750717498919922,CCOc1ccc(N2CC(C(=O)N3CCNCC3)CC2=O)cc1,2,2.761229182,549.9999993671051
2118,0.4413975820097049,0.7078951176146312,0.0067578534808685,0.3087695235759671,0.273497521298272,0.0118621935246749,0.0090174583998303,0.0059087712177403,0.3491626939593338,0.3117224926993731,0.0285147803335563,1.0,0.4960293228111505,0.3589964914712777,0.1710030954837686,0.9584887635845066,0.0,0.5266327557042683,0.0061313553995079,0.0280895348853616,0.8556383004786411,0.0089724899003046,0.0057991501845229,0.0392661070671372,0.0847490548143754,0.0128254634190825,0.0348050260148755,0.4880212336308385,0.0,O=C1C=CCCC1,1,2.640431744,219.9999998395944
2119,0.9963931606317556,0.9596742597160328,0.0220748629228607,0.0287713057919114,0.3989746438105737,0.0897623746054676,0.1357856970386391,0.0379901240710193,0.3513507595257373,0.5166059850083655,0.0269367344344384,0.7731347497705936,0.8116067765418158,0.3626419332391461,0.190138658347626,0.8682657397619037,0.0255975824395081,0.5319769174524116,0.0235520195398789,0.0622072743309023,0.9959213615133748,0.0,0.0534867069967979,0.2189257450980581,0.0072535438822354,0.0,0.1650809689336123,0.4131206935836565,0.0,COP(=O)(OC)C(O)(C(F)F)C(F)F,0,4.4261297530000006,9.000000005979032
2120,0.5740544332280375,0.7350278966903898,0.0080405392030721,0.2781470004744608,0.3726075172317473,0.0118621935246749,0.0660245949290445,0.0231641983284399,0.3473583014216088,0.3924123204372625,0.0665955756991949,1.0,0.5855903283795156,0.3607881642758394,0.1472683347884752,0.9674197685916812,0.0,0.5152134369302165,0.0072951276018749,0.0550633054280542,0.8556502195564992,0.0051802694592421,0.0184100237290347,0.064841172515822,0.0072535438822354,0.0222143542724669,0.2040017833935704,0.4880208491449465,0.1114247476290328,CCN(C(=O)Cl)C1CCCCC1,1,2.675975287,400.0000001148177
2121,0.4422693066654162,0.7078150821181327,0.0104119242265286,0.320248029960674,0.3495909769276073,0.0235816948864559,0.0088295648481531,0.0127756549743119,0.3490253067602413,0.389403817169803,0.0489479309358998,1.0,0.4885847442194082,0.3591705994445606,0.1268238219964547,0.9594537909827258,0.0,0.4106532725540626,0.0094466694204486,0.0280895348853616,0.8565174094238526,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392632009891,0.4879543820286152,0.0,CCC=CCCOC(=O)CC,3,1.31868927,7499.999999097604
2122,0.4410051938846446,0.7051392359137633,0.0109622122369801,0.0599314480215921,0.4195483933177655,0.0335766908642588,0.1355709327184275,0.020098969839341,0.3524254231748894,0.3523388935206317,0.0875879453628142,1.0,0.518123823947531,0.3619096757563483,0.1071616241229924,0.8720955429509037,0.0085386108424209,0.5401996519828949,0.0148273199116395,0.0,0.853964872377534,0.0,0.0273833862601459,0.4502519411923673,0.220695198085239,0.0,0.1650565654273447,0.488269680431343,0.0,CCCCOP(OCCCC)OCCCC,2,1.92137256,3000.0000031625527
2123,0.5747186126922974,0.7539969578292197,0.0478513034699815,0.3280719115530213,0.5779007237056115,0.117480397943598,0.0112464112103971,0.0602924954201924,0.348888618041082,0.4483385025766558,0.0195893969975152,1.0,0.6045624093699133,0.3572328913607669,0.2159498414349398,0.9498464193429348,0.0118500928581839,0.3764390242164225,0.0434151685494153,0.0,0.8570911287440816,0.0367211798244599,0.0700371353448544,0.2819641089708866,0.1745747229790078,0.0137521692388858,0.034885707392681,0.487863527330629,0.0339790826586487,COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,2,2.245122615,2999.999997972481
2124,0.5761975388404792,0.935201545102354,0.0314891426987865,0.2647021106242527,0.543532863408032,0.0369876821563288,0.0124369714187739,0.0451062612265472,0.3540840727805088,0.3931150175836334,0.0568364251156081,1.0,0.5710528040234507,0.3559627617161454,0.1993777581554093,0.9437468562168309,0.0060587090966886,0.383777990517836,0.0285698891902084,0.105058313943562,0.8536026211669957,0.0668819929162447,0.0393582013312613,0.2632866504058031,0.0604518250048555,0.029892204220348,0.0347631339267197,0.488206467997484,0.1261652306437743,CC(C)(CCn1c(O)nc2ccccc21)NCC(O)COc1cccc2ccccc12,2,2.224817837,2500.000002274037
2125,0.6090205036636085,0.7395861654358211,0.0314931016053365,0.0575475503055699,0.4450005376492352,0.0112639860736859,0.135712358059894,0.0417612705023868,0.3545177272269904,0.3860424351453851,0.0245908308473938,1.0,0.7371973552608043,0.3586923069825996,0.2352899423661372,0.8487651073338346,0.0110929921398446,0.2691189733091439,0.0376609615488227,0.1866289410643483,0.9948842621625988,0.0176865462444915,0.0532242378971152,0.0531150430120525,0.0024178479607451,0.0150922418535583,0.1745145017371642,0.4883556532159698,0.3508644694451264,Cn1nnnc1SCCC[S+]([O-])c1ccccn1,1,2.753402257,499.9999996739259
2126,0.5749613544705323,0.7107706144825904,0.011651061976682,0.3619125467286769,0.3198848875664945,0.0118621935246749,0.0106768913778321,0.0062086952830543,0.3413803164976354,0.3660431662866091,9.134120781371808e-05,1.0,0.613523275471339,0.3574503972712381,0.2780561240688037,0.9510908780515868,0.0,0.5641016252367441,0.0105709308381674,0.0,0.8556950037660633,0.0063445084526332,0.0121956701856426,0.0456037057445697,0.0072535438822354,0.0069812980203296,0.0348054416513392,0.4880190477447683,0.1357737740269289,O=C=Nc1ccccc1,2,2.13647637,869.9999991159152
2127,0.5747170860587272,0.9861714162451398,0.068370316118688,0.2250567619156264,0.5725381441333316,0.1111057386318805,0.0102313399237476,0.0886087721465071,0.3490617801940465,0.4386007020762022,0.1474750898882187,1.0,0.583962811926917,0.3591465419453831,0.1741128746045607,0.9593005600414888,0.0740820190979173,0.4255628166048883,0.0620319318977747,0.0788884881242056,0.8565796966807889,0.3017390888806107,0.0620696245829207,0.1045454815593935,0.0587513941685041,0.1265169416738596,0.0348608522130304,0.4879053751253615,0.035723614825901,CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]41C,2,2.818,750.4707949420629
2128,0.5736809331721562,0.9366013414734552,0.02182149290366,0.2631171834538142,0.4659660807979114,0.0118621935246749,0.011319319800552,0.0126500513786984,0.3490308574258093,0.3529266569752268,0.0279555612722805,1.0,0.5353431444996499,0.357125317923808,0.1944824886895785,0.9494633902140388,0.005497857406268,0.5533021491890096,0.0197984949982938,0.0,0.8556422677416008,0.0108307534027855,0.0180190445822932,0.1452966282456183,0.0131805639594216,0.0139625960406593,0.0348051486337385,0.4880207374389803,0.1154406373059457,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,2,2.436164265,983.0000008413122
2129,0.5759211732069198,0.7435783437520133,0.0125022268849343,0.2691366698594248,0.3444451553734658,0.0,0.1358647921307498,0.0101390340728975,0.3490742400652435,0.3761434566248238,9.134120781371808e-05,1.0,0.653662099173727,0.3573645612059243,0.283980251408842,0.845285568829805,0.0,0.5818583578550467,0.022869560532318,0.0,0.6127006339780589,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.0222303245620415,0.1745121568053925,0.5352410279185266,0.2525925783057127,S=c1[nH]c2ccccc2[nH]1,1,2.8442488210000003,215.00000002662804
2130,0.4399215958446916,0.4998472771394976,0.00365407074566,0.2933665870391405,0.2013510263114029,0.011719501361781,0.0660631054127719,0.012326761687475,0.3524658694710767,0.3054791743171168,9.134120781371808e-05,1.0,0.7156880484790688,0.3673084154599172,0.2415085412422502,0.9976203599082611,0.0,0.529758629761532,0.0033153140209407,0.0,0.8532386876534646,0.0,0.017330816712755,0.0298919596647485,,0.0,0.2040105650477255,0.4882404848923757,0.0,ClCOCCl,1,2.687,236.34312702374106
2131,0.5771440719572734,0.7488366428796983,0.0188364773649517,0.1132899392939707,0.3222772138117117,0.0,0.1358627506086696,0.0052028101922406,0.3253208432707576,0.389363183594842,9.134120781371808e-05,1.0,0.724246862092995,0.3590289054163894,0.4296399786418836,0.8460552214766667,0.0,0.5138715073514288,0.0352651712433325,0.0222451392629143,0.7234294890453506,0.0198322841112567,0.024415353275015,0.0456037057445697,0.0145070877644708,0.0577145853858713,0.1745190788875193,0.5348323076823422,0.2384035192874027,N#CC(C#N)=C1SCS1,1,3.313076619,75.00000005473623
2132,0.5739658568001949,0.7552091905648058,0.0147983926839406,0.1183183755934246,0.4500987491531266,0.0237243870493498,0.1355937252199789,0.0216646969118163,0.3489242325067521,0.4026808916466854,0.0552104790712392,1.0,0.6206426962254302,0.357066215315841,0.2270640226376793,0.8507550645590326,0.0,0.5485861781756272,0.0225139634704836,0.0229672035916127,0.8558487700840333,0.0607713055137011,0.0261875005123718,0.1678270858216645,0.071686106072974,0.047703332891926,0.1745021771344235,0.4879716171930649,0.0774700956529217,O=C1c2ccccc2C(=O)N1SC1CCCCC1,2,1.798122527,4159.9999982332265
2133,0.574123408320321,0.7426233017152919,0.0410855321760129,0.1184665994519431,0.5241149100841174,0.0600828644959736,0.1356453533579089,0.0579728136051471,0.3468393803041864,0.4231799067047987,0.06677845223051,1.0,0.6386776491136155,0.3572465284307191,0.1952873611368334,0.8493663607228318,0.0237825162482882,0.5060738285318278,0.0463641098399812,0.1380676611855127,0.8561771226684135,0.0294445265671178,0.0492706758667449,0.2242626616091141,0.1059619729800303,0.0268504205121292,0.1745017026759061,0.4878943908669272,0.0945155529089368,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,3,1.73400356,7500.000000307363
2134,0.5959181673470251,0.7098932753915289,0.0224588768582117,0.4234281245625357,0.2469459154093756,0.0,0.0005181440022314,0.0150979397516211,0.3548215227624614,0.356952153516922,9.134120781371808e-05,1.0,0.5930690893729846,0.3664015503376957,0.1899257877609335,0.9968498131017351,0.0,0.5611626815819601,0.0203767892099638,0.0,0.7335301341955607,0.0,0.0255323914258332,,,0.003746557666714,0.0188061761494113,0.5276571828195034,0.8009997644109335,Nn1cnnc1,3,0.924659606,10001.000002917432
2135,0.5754292246447152,0.941391565233172,0.0539401017438983,0.0320240709496852,0.659516637403085,0.0872208549285615,0.1359587789240192,0.0565960173758283,0.3449565404411344,0.4602201957067608,0.0849363519025102,1.0,0.6008522746051681,0.3562472345637699,0.2215711764658764,0.846102007795989,0.0200862138970232,0.3793752497299911,0.0549595014457354,0.2094072119580788,0.8554076670221726,0.0632343986823585,0.0759786036867843,0.0,0.2520946067614967,0.0346558727784765,0.1745611089583058,0.4878236837962265,0.0688594101045762,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1,3,2.12472939,6250.999995780846
2136,0.4421485231009676,0.9385575852959052,0.0277360992893762,0.0295373481624588,0.3034654127169379,0.0472275536564631,0.1358006596633486,0.0220350153440332,0.3494798712804013,0.4692944408220806,0.02793973457779,0.8213894967177242,0.680567553893885,0.3625043893823674,0.1749375876392306,0.8680873335165383,0.0133411614306623,0.5253088805356276,0.0286884215441532,0.0,0.8537959816910909,0.0414421556739368,0.0298695839571094,0.3149399382179091,0.0145070877644708,0.0742240418620448,0.1650834023014689,0.488087386031012,0.0,C[C@@H]1O[C@@H]1P(=O)(O)O,3,1.294966683,7000.000005365192
2137,0.5747381230971149,0.7182584572618955,0.0249688236109186,0.3710446587706279,0.2987700250050758,0.0109284999221816,0.0076292184938018,0.0051008047451051,0.3488613821119142,0.5100749837206889,9.134120781371808e-05,1.0,0.7277846665169796,0.3601641183034486,0.2774913413041439,0.9640172281048136,0.0112972609623422,0.4567480580262973,0.0226540471615092,0.0536485676304989,0.8590565442381389,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0037023923787444,0.0349204548557379,0.48770924627585,0.1539752173012786,O=c1cc[nH]c(=O)o1,2,2.124,849.875038724265
2138,0.5742490812549048,0.7454456311433273,0.0129772956709356,0.2849714679295008,0.5368330072689769,0.0235816948864559,0.0660276532125173,0.0508088821341898,0.3490855875017013,0.400693471370561,0.0489479309358998,1.0,0.5567342958123591,0.3570219633185986,0.1813968008294941,0.9489440922801088,0.0,0.412512403780182,0.0117742138251827,0.1431585972764485,0.8565221543656513,0.030375563149758,0.0332459037452141,0.2548919744121192,0.0575699275393535,0.0229747294605829,0.2040017899857633,0.4879539592184627,0.0931870636707822,CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3ccccc3Cl)CC2)cc1,2,2.107416534,3350.0000038167163
2139,0.4421524962046781,0.9378569754812828,0.0140659949721886,0.0244290765323482,0.3359598030778676,0.0336788742236962,0.1391528854699733,0.0197440351815832,0.3514707009987526,0.4578008291069657,0.0205244918101572,0.8726794663654972,0.6704521918991756,0.3637467137501941,0.1464680081579975,0.8417115494054846,0.0067472271147498,0.541345811057528,0.0253731075232125,0.0,0.8545970266080228,0.0,0.0319472365744719,0.0196170533554805,0.0512502846513989,0.0,0.1745780091184245,0.4881262320286602,0.0,CCOP(=O)(OCC)SC,0,3.592261645,47.10000005143902
2140,0.5736001698365085,0.741224627356839,0.0281438666640273,0.2606429681254003,0.4781521416419042,0.0479352866455109,0.0110034532782946,0.0486642050678706,0.3491581371515747,0.4079934825964106,0.0726240029423552,1.0,0.5861461540538778,0.3572155339991609,0.197297935352012,0.9498888802840344,0.0058740282821991,0.4129379547530217,0.0255347425513191,0.1090422417162523,0.8565668452191176,0.1112771656653945,0.0320094161419285,0.2049823225075828,0.1401111639669332,0.1091266800998592,0.0348432656201413,0.487931323327847,0.0614604114214518,O=C(OC1CC2NC(C1)C1OC21)C(CO)c1ccccc1,2,1.981388025,3020.0000007698018
2141,0.4422699721568832,0.7069572713987177,0.0104119242265286,0.3201099030908318,0.2666720494210046,0.0235816948864559,0.0052723175481481,0.0127756549743119,0.347337394317237,0.3913439730011459,0.029998971518738,1.0,0.5193770890361756,0.3624935860718111,0.1178059883370762,0.97564262640829,0.0,0.409892759219277,0.0094466694204486,0.0302896683678868,0.8565167212348057,0.0,0.0119137272631467,0.0105399478433887,0.0123601527643702,0.0,0.0348392612703041,0.4879544211714887,0.0,CCCOC(C)=O,3,1.0402630590000002,9308.999989809345
2142,0.5735997676980367,0.7107413209465,0.0120707060709831,0.0919121361135883,0.421850883020932,0.023439002723562,0.6409410281516841,0.0352562311607931,0.352425817742421,0.3110946286645241,0.0292500806086,1.0,0.58443518547327,0.3574515998351627,0.1671179984254433,0.4912721086804433,0.0094490188034439,0.5033847888592773,0.0109516711265961,0.1096715761566397,0.8539789684458454,0.0063445084526332,0.0264362802695602,0.0687970880728304,0.0036267719411177,0.0069812980203296,0.1399081205174998,0.4882009597830411,0.0793624977145631,CCOC(OCC)[SiH2]CNc1ccccc1,2,1.901986564,3000.0000012682913
2143,0.4413918833837229,0.5239185216177626,0.0067578534808685,0.3033798556424277,0.3315946112636264,0.0118621935246749,0.0087571673291477,0.0064171610508044,0.3417747851343017,0.3385770401378045,0.0576803150518898,1.0,0.4448694091230672,0.3592431181267345,0.120525499581774,0.9597374949028964,0.0,0.539577105706659,0.0061313553995079,0.0,0.8546100917545809,0.0,0.0056693997599707,0.2692393684258089,0.1176343161226041,0.0,0.0348049503772099,0.4880212619735075,0.0,CCCCCCC=CC=O,3,1.447771691,5001.0000028645445
2144,0.4426001136363573,0.7087126699882945,0.0208238484530572,0.2908824487407901,0.3943848581578325,0.0471633897729119,0.0660641121355599,0.0373767495696826,0.3488618871827328,0.4335414224143609,9.134120781371808e-05,1.0,0.6952559932403728,0.3593533050258074,0.2335038329761622,0.960141176522043,0.0118500928581839,0.414768804002658,0.0188933388408972,0.053162224019951,0.8568335107651265,0.0,0.0359163874883718,0.0580784370537536,0.0048356959214902,0.0,0.2040105720934718,0.487863522712688,0.0,O=C(C=CC(=O)OCCCl)OCCCl,1,3.530884819,71.00000002700338
2145,0.5959614840515559,0.9369584583188136,0.0246679467131178,0.2568708217285769,0.5027421888885313,0.0343675026457437,0.0115331968129326,0.0283453467400782,0.3526631458980933,0.3975267208390792,0.0481957126545729,1.0,0.6089987490459782,0.3567641476601198,0.202657393443924,0.9476568779144906,0.0057442031551818,0.3764135952976561,0.0223810635584849,0.0472526904630545,0.8558022967346132,0.0589271145174294,0.0412162009420892,0.1318294716870083,0.0274166778706938,0.0257801954146826,0.0348146363663964,0.4879882053209943,0.1616313735934322,CCC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.515057451,999.9999991627265
2146,0.5759175192960304,0.7520440700070468,0.0150082147310912,0.1191837676031965,0.4765619857978745,0.011719501361781,0.1356642843566137,0.0164628975558159,0.3526338086596219,0.3933164940717618,0.0077001108769722,1.0,0.7614340260287471,0.3573483606249683,0.3453229290684442,0.8490501959919178,0.0,0.4162553825544589,0.0227043336146979,0.0265388823119662,0.8539614884052172,0.0570152387557766,0.0445005429003483,0.1627258595077365,0.1311235199159792,0.0242461761525075,0.2040193958111649,0.4882402102726233,0.1224118761581513,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,3,1.65280819,8000.000008853484
2147,0.5745830632993221,0.9365675793116988,0.0,0.1139314127149067,0.487060242858202,0.011091493833384,0.1359150078364779,0.0310583896178483,0.3555664269648254,0.3651318365150743,0.0563790003980231,1.0,0.5195836936923236,0.357662366007448,0.2005786993101591,0.8449925737261837,0.0,0.524848726555807,0.0202869919721269,0.0951431818916744,0.6044126207379327,0.0477327943119776,0.0211994287621643,0.2615156408574955,0.0666130185854964,0.0524660245201403,0.1745215263481522,0.535455597862131,0.0664388095751754,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2,2,2.448450188,1176.99999916889
2148,0.5740458801584911,0.7286230907746544,0.0012826857222035,0.3336529428383643,0.3568873244866813,0.0,0.0106808853774715,0.0132945681030514,0.3524658694710767,0.3006052537320455,0.0205244918101572,1.0,0.4554610625132194,0.3574511198817513,0.1494813004084573,0.9510923433660472,0.0,0.4719858376908127,0.001163772202367,0.0821443723099485,0.7128205059233489,0.0051802694592421,0.0070680706366834,0.0519762343261673,,0.0069812980203296,0.0175028592193249,0.5355849375106468,0.1209484594130464,CCN(CC)c1ccccc1,2,2.280669757,782.0000001781515
2149,0.5884494207610691,0.7295791779130105,0.0244224945070171,0.2736445378240701,0.4096665631561611,0.0244962839219488,0.0076816421060121,0.0236488222515836,0.3473273040488369,0.4390307201565487,0.0671547947604707,1.0,0.5681863171681838,0.360363381255145,0.133090868889821,0.9652970166071744,0.0059250464290919,0.5778837100043385,0.0221583664086492,0.0286317194552897,0.8556592628463682,0.0063445084526332,0.0243712646211548,0.0699039917046174,0.0140064392381388,0.0222143542724669,0.0348385789946733,0.4879528153208022,0.1652376521193834,C/C(=N\NCCC1CCCCC1)C(=O)O,2,2.611,519.9189828009462
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2168,0.4422530986788551,0.7138142746671262,0.0147667214315406,0.3144213643231818,0.3661866720572365,0.0244962839219488,0.0098150274526461,0.0112589689847476,0.3472907402999373,0.4153710772653802,0.0496900265284907,1.0,0.4924846045054522,0.358369205505467,0.1426021339562097,0.955511423585798,0.0059250464290919,0.5857068867965615,0.013397747885275,0.0265811120099755,0.8556555325482748,0.0,0.0112157173375923,0.0714408628220744,0.011975337097903,0.0,0.0348385515620571,0.4879530143548207,0.0,CC(C)=CCCC(C)=CC(=O)O,2,1.65771721,3699.9999991017025
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2170,0.5768537881752926,0.7578661583355684,0.0097864169916269,0.286873225207567,0.5174360659544762,0.0,0.011628944054879,0.0061363564065932,0.3524311298919315,0.3323672527610529,0.1167534800811476,1.0,0.4516795632152235,0.3569498850031838,0.1647130139134127,0.9486457177956594,0.0,0.5274246633974633,0.008879150877319,0.0,0.7224899961924878,0.0222733964948232,0.0136635845506083,0.2275136082566351,0.1824417898785334,0.0104719470304945,0.017766406614064,0.5349951036720141,0.0952561510637092,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C,2,2.7855946410000003,594.0000000765041
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2172,0.119487242647061,0.7033420263260504,0.0,0.2587860988264333,0.204328640270571,0.0,0.1355729367694432,0.0053696592341029,0.3521601520351289,0.198707271391956,0.0377457108392592,1.0,0.4516183269953444,0.3617693682289648,0.1069264756462154,0.8507575882368811,0.0,0.7317715294298911,0.0139365313122968,0.0,0.4292176765390134,0.0,0.0055040273575607,0.0129087470659252,0.126405677855564,0.0,0.1744982609487159,0.7930089969707421,0.0,CCC(C)S,3,1.241168935,5175.999994839477
2173,0.4394283762477915,0.7400423146074228,0.008008867950672,0.2980086077900882,0.4146368066781282,0.0126340903972739,0.0660273405192054,0.0052246875684245,0.3544960418551239,0.3427832218905156,0.0095658209163945,1.0,0.5403395918664424,0.3570333269011439,0.2606188449022203,0.9489160013464636,0.0,0.6016999488835326,0.0072663924857671,0.0500623355591832,0.7122067260579937,0.0225375006214616,0.0117446700960025,0.1740593853763574,0.0380193254137702,0.0122172715355769,0.204001784144633,0.4883121949265017,0.0,Oc1ccc(Cl)cc1Cc1ccccc1,2,1.722080988,4146.999997706239
2174,0.5766452064010317,0.7554865457698386,0.0442724519487717,0.274741488983017,0.5266672686130209,0.047020697610018,0.0112967664198664,0.057199762424074,0.3490966353281545,0.4592457643053526,0.0292568759261472,1.0,0.6325086176374719,0.3568686682842957,0.1780213689398148,0.948304417662419,0.0,0.3763017851446811,0.0401681004292307,0.1359974632205787,0.8565640444147281,0.0372010745781501,0.0587286635795295,0.1999257450923634,0.1043335819534004,0.0213047689745722,0.0348441783081097,0.4879279231325463,0.2278679603791853,CCOC(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.590458399,1000.0000000309371
2175,0.5815830068915118,0.7362052469099739,0.0617866545260199,0.2633037326365106,0.5160716169058783,0.0847550564547747,0.0662862180352735,0.0510790609894936,0.3468392017831664,0.4245923038999147,0.0440988293484375,1.0,0.749695422479554,0.35722383422524,0.2455610356672824,0.9499643349621546,0.0587607727762846,0.4131076552737993,0.0560586196368599,0.0530777646239325,0.995202076829862,0.0084593446035109,0.071373431050774,0.1920318655335213,0.0999867740270736,0.0060459814369954,0.2040149937864023,0.4852822163005886,0.0931224702573841,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,3,1.707472698,8299.9999942516
2176,0.6024052799402566,0.7584496926049016,0.0268493042221738,0.2899940029357061,0.3775963146837248,0.0230528101395801,0.0092304311463364,0.011246848780105,0.349145913071742,0.4323213785706959,0.0294397524574623,1.0,0.7107149718834174,0.3587686413404697,0.2402304380882359,0.9574991073677548,0.0058633814946676,0.4443176175495238,0.0243601946804116,0.0,0.8572794969102964,0.0453041312915208,0.0325274027948758,0.0258174941318504,0.088255949006193,0.0134603658483737,0.0348578596178153,0.4869003691940368,0.3133600218223619,Cc1onc2c1C(C)N=NC2=O,2,2.217883837,1000.0000008976806
2177,0.4428165252453462,0.93786059627019,0.0177200657178487,0.0307396616841589,0.460371932340733,0.0448711045117825,0.1357305796090784,0.054237845455263,0.3515799572947087,0.5249167438815029,0.0238944210426443,0.8239101432907461,0.7669228459192106,0.3627189559573305,0.2526191534475524,0.869821902565384,0.0237763563138614,0.5527433697542787,0.0196009410750525,0.0771707601892265,0.8550283203289186,0.0,0.0675177327735803,0.0710341598587947,0.0072535438822354,0.0,0.2040457641097955,0.4881069415711089,0.0,O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl,2,2.182597114,2829.999997721658
2178,0.4416009572331676,0.7585399911718533,0.0215245749124091,0.3234707674147131,0.3910658200481971,0.0363584774466237,0.0113847237417062,0.0169170791692798,0.3488788048489986,0.389505127343522,9.134120781371808e-05,1.0,0.5584087694724108,0.3568836943690294,0.3002621761961057,0.9481548267725778,0.0,0.5314262887085617,0.0195291032847829,0.024338748829441,0.8558198155539057,0.0289299901545341,0.0176981549026959,0.143364772834196,0.088255949006193,0.0097704595929938,0.0348169375514083,0.4879715005160013,0.0,O=C1C=CC(=O)c2c(O)cccc21,1,3.191717925,111.99999998000128
2179,0.574229663339352,0.7527941634881476,0.0049367564678635,0.3173762950399221,0.4771503896452268,0.011719501361781,0.0119517720416004,0.0258805895575799,0.3530540167125299,0.3481669596434174,0.0193148488112453,1.0,0.4966417567150474,0.3565506595685324,0.2009932902838092,0.94663894306796,0.0,0.3858199437706223,0.0044790862233077,0.0529704682847307,0.8536016982047668,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.0347526447714512,0.4882402785477973,0.0593369257445534,CN(C)CCC=C1c2ccccc2COc2ccccc21,1,3.278882642,146.99999990619548
2180,0.5742608346310278,0.9389113558892928,0.0719016607612977,0.2474670108438705,0.5577244091345787,0.0987570325603943,0.066027649630585,0.0805537746635182,0.3489008373958212,0.4352821418452737,0.0262783708670476,1.0,0.6813513249929889,0.3564548976188864,0.2439162903875383,0.9460334501835732,0.0749108221889605,0.5302586338591467,0.0652358973437976,0.072200950906099,0.8560136777968329,0.0593816990054017,0.0656266343484932,0.0934028889740911,0.5591783060265104,0.0182319258071759,0.2040017916021587,0.4879714848151306,0.0707504460374238,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(=O)/C(=C(/N)O)C(=O)C(N(C)C)C3C(O)C12,2,2.377369095,2000.0000015887574
2181,0.4429716300767012,0.940118982744165,0.0275817019339258,0.0244080407597329,0.3950944351615846,0.0545053967942716,0.1391447931842191,0.0403927973577424,0.3467480141016748,0.4580474040952544,0.0103079165089854,0.8570409459753408,0.7143109375480222,0.3637785170540146,0.1719036267246166,0.8419521636647603,0.016511542852738,0.5115550348468547,0.0406458217345234,0.1125419484791782,0.8552307269256492,0.0,0.0503518799367867,0.1739365928620355,0.0607866337311042,0.0,0.1745802833884178,0.4879188727723516,0.0,CCS(=O)(=O)CCSP(=O)(OC)OC,0,3.908235067,32.40000000884003
2182,0.5757746322826793,0.7288367542205653,0.0191215186365525,0.3107132792297737,0.4022846985419838,0.0243535917590549,0.0050512865019686,0.0677812666312252,0.3548183566914564,0.3648807121313535,0.0095658209163945,1.0,0.6135492278913839,0.3626623691237597,0.1380667756529573,0.976723697758578,0.0,0.4962177567022224,0.0173488263501014,0.1145268778211588,0.8532398408298028,0.0188507852378826,0.0338372139311832,0.0328238994952954,0.0345428495674741,0.0176298392973493,0.034756774323443,0.4882139250127986,0.2864654488747504,OC1=NCCCN1CN1CCOCC1,3,1.521255798,6000.000002505064
2183,0.5740555632798967,0.7354720229805847,0.0116946099487321,0.2862318865809798,0.4268802061808533,0.0235816948864559,0.0109065619467565,0.0239617907477371,0.3491607198862596,0.4594793213945456,0.0478294928133482,1.0,0.553496149241962,0.3572735338196182,0.1784610791621269,0.9501845585506896,0.0,0.4278727518507869,0.0106104416228156,0.0550633054280542,0.8565352670242521,0.0386800304995562,0.0194666108872524,0.123117201936858,0.016606469981961,0.0383218637313314,0.0348394043902032,0.4879539480624504,0.0851783633924223,CCOC(=O)N(Cc1ccccc1)C1CC1,2,2.201127858,1380.0000007893905
2184,0.4395911781353181,0.9375292357181968,0.016017735901344,0.2638112290838769,0.4374658440910969,0.0252681807945478,0.0115823297078289,0.0103867997195363,0.3540847136602361,0.3406006308270122,0.0285147803335563,1.0,0.4943260828978935,0.3568679599699381,0.2071497737915708,0.9481666868902452,0.0,0.6004076901139992,0.0145327849715342,0.0236892679203112,0.7123648554472849,0.0219780219780219,0.0116821398249044,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0347446572657832,0.4882607461240771,0.0,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,2,2.35848879,1000.000001097722
2185,0.5752746072987704,0.9379928022991896,0.0224034521665116,0.2289924464646972,0.5639636514597609,0.0353011962482369,0.2091796352993132,0.0544191194613033,0.3491109615346355,0.4256208900942901,0.075043288940179,1.0,0.5965586394539955,0.3564180557036369,0.2049022469315748,0.9460169835110228,0.0055595223406923,0.4151090463299541,0.0203265027567751,0.2892818288896534,0.8565448289053728,0.0842138424224547,0.0462861413835986,0.3624634308664385,0.1288999514902183,0.0410870211606422,0.5908965450410686,0.4879383619266374,0.118435147961133,CCCCn1cc2c3c(cccc31)[C@@]1(OC)C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1C2,2,2.818287766,800.0000004967685
2186,0.5766558582148036,0.7555333754140087,0.0407925730913121,0.284678570543713,0.5280307626775136,0.047020697610018,0.011295537323115,0.074751326904191,0.3491386452738778,0.4103421751300181,0.0280472329272353,1.0,0.6408671835595988,0.3568686685378238,0.1901034635872567,0.9483044191675792,0.0,0.3763017968986382,0.0370108295468831,0.1935326863587944,0.8557110432747164,0.0478061570484264,0.0598901276776757,0.2064036983774684,0.1076950569736993,0.0272069164664797,0.0348133125817442,0.4879972998487221,0.2329649035130704,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,3,1.847841767,5499.9999942281465
2187,0.5890925436177998,0.7508596088765752,0.0273956333260753,0.3178239850669194,0.4931345356654383,0.023439002723562,0.0115653574104238,0.0259846652127261,0.3524439445600114,0.3871230600313459,0.0197823962175663,1.0,0.5933677671531161,0.3568624539179379,0.2169835899674576,0.9481866054229224,0.0,0.3761655321048658,0.0248558754332716,0.1266352003758336,0.8538082278365553,0.0281895130535787,0.0320970240473452,0.2508154144147075,0.1357981232741385,0.0105804675147421,0.0347677169088527,0.4881693287305149,0.1590654695488934,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN=C(C)C2,1,3.383266824,127.9999999608712
2188,0.5735990317802624,0.9398531759912117,0.0342960074427443,0.0319666282280951,0.4102719744032941,0.0447245990415352,0.135916279913371,0.0430459041613019,0.3457774848000018,0.433077807152646,0.065385932700283,1.0,0.6387792583667244,0.3607887931311468,0.1371345239818286,0.8462611510921833,0.0218120156539455,0.5592597584005451,0.0341265422675598,0.0550633054280542,0.8550232197002009,0.0063445084526332,0.0361899148853503,0.0748131023621866,0.0048356959214902,0.0222143542724669,0.1745516887895848,0.4879444558009065,0.0840787897007298,O=S(=O)(O)CC(O)CNC1CCCCC1,2,1.935845579,2751.0000016923373
2189,0.4399149813797098,0.9351936856217848,0.00365407074566,0.265930176929905,0.2946231170265869,0.011719501361781,0.0070186958859277,0.0124033920325368,0.3524214982876648,0.240605688420888,0.0586969588307505,1.0,0.4284499156363017,0.3608845921176685,0.0831845781411222,0.9677304488592752,0.0,0.491980391644169,0.0033153140209407,0.0289035036829259,0.8535950246954758,0.0,0.0062698873966527,0.0129087470659252,0.0072535438822354,0.0,0.0347525960342923,0.4882404607576259,0.0,CCOC(C)(C)CC,2,1.6257304869999998,2751.0000019220383
2190,0.5736631910138226,0.9349738008637468,0.0230725073734634,0.2695879240174413,0.4338873272439547,0.0126340903972739,0.0660691556249465,0.0174399005880351,0.3529804527709787,0.3478838264735395,0.047921164468303,1.0,0.6395996812480227,0.3572182186257203,0.1867115757486422,0.9496834023269046,0.0060587090966886,0.622913188291869,0.020933532084553,0.0528631719455289,0.7113072863881733,0.0174717961865183,0.0298054783200156,0.0991158672616313,0.0737783374074686,0.0045344860777466,0.2040105759060897,0.488312130172716,0.1357841484973341,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,1,3.241388268,158.99999998320152
2191,0.5747128211913044,0.7294938776174964,0.0198697519745046,0.3510063769402328,0.3203385613453064,0.0244962839219488,0.0096621871723178,0.0162971983125401,0.3473831282947258,0.4266412955038037,9.134120781371808e-05,1.0,0.6731366453016033,0.3583436426676289,0.258196384633701,0.9555431264955672,0.0059250464290919,0.5407180269477625,0.0180276934681489,0.0542193706370654,0.8556586672964204,0.0051802694592421,0.0179343183870326,0.0508803414741729,0.0145070877644708,0.0054076901935295,0.0348385441531354,0.4879529819319899,0.1382910296302344,O=C(O)c1cccnc1,3,1.250190765,6919.999992568794
2192,0.9964036601837536,0.9363356446884828,0.0158118727607434,0.2642386562520273,0.4900459675210028,0.0551689113462784,0.0660692572256025,0.0343370163213978,0.3526692200067968,0.5256181170119122,0.0369761372100495,1.0,0.8258911056595705,0.3572116200406471,0.2743371030847452,0.9496077346644748,0.0248730259582193,0.5000879907248421,0.0143460067168333,0.0698350027504795,0.996128656103408,0.020597102299143,0.0614796521749437,0.1487346099100989,0.0495711496786726,0.0098245508029281,0.2040105818310846,0.4131182014096652,0.1683744032318031,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,2,2.557458191,1031.0000001307606
2193,0.5752157097468651,0.761289254457806,0.0369841049902017,0.1140208398697468,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0403485093107383,0.3472420705217194,0.4462107541786853,0.0360680536554318,1.0,0.7116560074669088,0.3586771382351612,0.2677631249393689,0.8450309434518214,0.0231195008188381,0.276268956672685,0.0527864082900809,0.123962414464952,0.9952018512634496,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,2,2.2206268380000003,2500.0000028455725
2194,0.4414283630078495,0.7042646049049442,0.0104119242265286,0.2961500964388988,0.2393144360165433,0.0235816948864559,0.0053427079379607,0.0197747573321566,0.3418121131005232,0.3560166006583093,0.0193148488112453,1.0,0.5372881108321136,0.3623890176466087,0.1227423945211071,0.9747850109857722,0.0,0.4976133881204829,0.0094466694204486,0.0311036371654511,0.854638473395099,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.034807246462513,0.488008188243849,0.0,COC(C)C=O,2,1.971877631,940.0000003938549
2195,0.574257467602129,0.7578990880819156,0.0295967853678813,0.2181958869039105,0.5433513792990793,0.0474487740986997,0.2092907045313979,0.0666058496857155,0.3488896141349893,0.378651337118606,0.0475319582131663,1.0,0.7116829072475819,0.3601389777211775,0.2751467656163188,0.9636079508664362,0.0,0.5215020073467536,0.0268529660027657,0.1417342947656436,0.8562010168534443,0.2650571527534033,0.0624399059416976,0.2071224522789807,0.432387503599409,0.307098324203395,0.5909227505638014,0.4879701352537288,0.0931463994791343,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,3,1.827373151,9999.999992305162
2196,0.4394263996121506,0.93633922318356,0.008008867950672,0.2529504169058928,0.4232151184009806,0.0126340903972739,0.0098992790267397,0.0108867060429725,0.3527178516917897,0.2628290305790883,0.0965948776650741,1.0,0.4236643604650539,0.3583838385343788,0.1219957366230881,0.9556048579447994,0.0055595223406923,0.6066965563662154,0.0072663924857671,0.0,0.7121629072945518,0.0109890109890109,0.0057681317886256,0.1018141479814599,0.0088235038151023,0.0128254634190825,0.0347353808048438,0.488312229117284,0.0,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,3,1.472018839,7499.999995048537
2197,0.5740534101691199,0.7402158566015569,0.0160494071537441,0.2559568599804267,0.484530674845927,0.0244962839219488,0.0660274640035004,0.0360602034588868,0.3491433585948351,0.3651538920167924,0.038731355634728,1.0,0.5674636098369952,0.3572633443765871,0.1824871625422305,0.9499823878355046,0.0,0.5048810988167904,0.014561520087642,0.103574988413842,0.8556561581977349,0.0821114556346867,0.0248504404346113,0.2655818170708258,0.0937730198734887,0.1011335898550256,0.2040017869061345,0.4880122386132018,0.0628033539407033,CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1,2,1.854,4504.543805953518
2198,0.99580916521043,0.7735601459925557,0.0295215661434311,0.2871712804497607,0.5077997921849008,0.0462209889141975,0.0116894702888952,0.0418313772344807,0.3472500035847441,0.4600059684719194,0.0390971086973582,1.0,0.6952978268639822,0.3565454366372379,0.2109857880134786,0.946640525897409,0.0283839665539631,0.4516720319071869,0.0267847201020096,0.168068149112456,0.9953500647841456,0.0406702724732699,0.0506444001613397,0.2019942926336204,0.1863248352962316,0.0173739391948796,0.06083781828405,0.4132079116157601,0.160952002325824,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,2,2.353734073,1556.0000015217274
2199,0.5732469678598828,0.7148673976223818,0.0103010748431283,0.2980770456105581,0.2987700250050758,0.0,0.0660271583270001,6.257541731269304e-05,0.3545202965712822,0.3188366421252332,9.134120781371808e-05,1.0,0.6202473878658852,0.3574440087728461,0.2534732064903111,0.950915020031803,0.0,0.6262581122678574,0.0093460965140712,0.0468537340731906,0.578760147019098,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.2040017814408451,0.535776580021639,0.136570067899091,Nc1cccc(Cl)c1,1,2.589888329,328.00000003814364
2200,0.5756577837435384,0.7647055056168417,0.0361171044557493,0.2184445306589397,0.5180529175108964,0.0480779788084048,0.420112674808365,0.0612884201008107,0.3472076886646077,0.4027759414870803,0.0205244918101572,1.0,0.7265549103281195,0.3572412763584136,0.2635266265644182,0.8652743395308832,0.0117990747112911,0.4806312781207807,0.0327688080314649,0.1171325187348652,0.8558511616820532,0.022265712842704,0.0620639561700213,0.1438052756666862,0.1688029246999199,0.0138615413823352,0.9999738176797724,0.4879091070896991,0.1437575111975323,C/C(=N\c1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1,3,1.676,14993.948703419635
2201,0.5736094989202865,0.9396244946838884,0.0453136443714246,0.2392769876437725,0.5733173099878026,0.0833791750566417,0.0110707749523216,0.0525288002606487,0.348878879687202,0.5468998206368152,0.1026233049082344,1.0,0.569082258154195,0.3572449271928066,0.1970565037942972,0.9500397435692852,0.0402767164446594,0.4561887252054329,0.0411127673712756,0.0782103887784373,0.8576132142342107,0.1924352278575276,0.0503746819721384,0.301513301794231,0.1796051972247023,0.1458547356335816,0.0348866304673643,0.4878309876790133,0.0358153845928945,CC1C/C=C\C2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)O/C=C\C(C)(O)C1=O,0,4.7360000000000015,9.101369798898238
2202,0.5737713562884708,0.7503190338096906,0.0390585720224074,0.3273170247665875,0.5266807309857919,0.0489925678438977,0.0115263180905509,0.0224553625521826,0.3468506709124935,0.4380843595495882,0.0205244918101572,1.0,0.59696262034516,0.3570404829902489,0.2394608947138661,0.9490803898815582,0.0118500928581839,0.5837040376930317,0.0354375819399795,0.0497618667987381,0.8558391790285881,0.0375591425851623,0.0366432792407663,0.3182691217517497,0.1670601401071589,0.0166264489517376,0.0348564979495756,0.4878636936707822,0.0927801085065203,Cc1ccc(Nc2cc(C(=O)O)c(Nc3ccc(C)cc3)cc2C(=O)O)cc1,3,1.779713961,6251.000005244959
2203,0.5732470315007963,0.7438830853392446,0.0103010748431283,0.3294027887585731,0.3403729217590939,0.0,0.0114358354907527,6.257541731269304e-05,0.3543192997032316,0.3026109481584085,0.0307410671113289,1.0,0.4643473538548384,0.3567929887668282,0.1566176318341345,0.9478679698615334,0.0,0.5780644181662696,0.0093460965140712,0.024880933399369,0.596196309774847,0.0195360195360195,0.0057994965409037,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0174252487235791,0.5357765561406963,0.1091647535592561,Cc1cc(C)c(N)cc1C,2,1.930979546,1585.0000008644786
2204,0.5816104840936716,0.76125356713228,0.0423127932065163,0.3175030000960918,0.4846327608240962,0.0239002950862021,0.0115730165941017,0.0476449652056576,0.3473568391427888,0.4736713043653097,9.134120781371808e-05,1.0,0.6790897523400056,0.3566360572308744,0.2260368100857423,0.9472411066900612,0.0048868076169572,0.4952540900852354,0.0383901151200588,0.0808268614533227,0.9952015257251292,0.0277705316732275,0.0516985612863521,0.1686613644206287,0.0737783374074686,0.0194929404954397,0.0349595453014216,0.4852871662170291,0.2879119471701237,N/C(=N\c1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1,2,1.876947789,3999.999996983301
2205,0.5747454016639175,0.7531096938432221,0.0275856608404758,0.1126678703634966,0.4831924824984381,0.047020697610018,0.1358735608576695,0.0397582344607754,0.3490110692531258,0.4220668193499401,0.0103079165089854,1.0,0.6742983663974994,0.3572343232387787,0.2137271906500515,0.8450402045564057,0.0,0.376631566979364,0.035171782115982,0.0551706017672559,0.8556984971226029,0.0410126555579904,0.044514367294841,0.0875427469283028,0.1438096049337313,0.034338169815446,0.1745125534787492,0.4879979574502309,0.1105893951160269,CNC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)nc1C,3,1.79237283,5200.000001763114
2206,0.4399153312648447,0.9408216177568082,0.00365407074566,0.2378684120793832,0.44133976549855,0.011719501361781,0.009479367509532,0.0124033920325368,0.3542247842747278,0.2723590538951926,0.106069357373655,1.0,0.4202291024799739,0.3588519622752194,0.1201806492578774,0.9578911168342524,0.0,0.4939244421165599,0.0033153140209407,0.0289035036829259,0.8535961516569545,0.0648869236381116,0.0067029918344089,0.0804767340002451,0.0072535438822354,0.0484833165758438,0.034752612986316,0.4882403922028191,0.0,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,2,1.934155045,2750.999998090497
2207,0.4422524316296716,0.9361355368172448,0.0147667214315406,0.2662946297343661,0.2713724998723041,0.0244962839219488,0.0076637743095103,0.0112589689847476,0.3472372716914616,0.3976448719757707,0.0307410671113289,1.0,0.5193770890361756,0.3602738369281124,0.1178059883370762,0.9646810021106224,0.0112998879552949,0.580162369763342,0.013397747885275,0.0,0.8556581953285729,0.0,0.0110555608438241,0.0755652317859933,0.0239506741958061,0.0,0.0348385288653925,0.487953082780183,0.0,CC(C)(C)C(=O)O,2,1.847798087,1449.999998642555
2208,0.4426028943137534,0.7501068871044084,0.0208238484530572,0.283946035472811,0.5221042800537249,0.0471633897729119,0.0111745903939368,0.0254887345313112,0.3488873103858658,0.4366881302271609,0.1167534800811477,1.0,0.4810200257651224,0.3570628341721725,0.1425342559654808,0.9490914831654615,0.0118500928581839,0.4137637090986221,0.0188933388408972,0.0,0.8568417415340048,0.0084593446035109,0.0251225537430784,0.2211931912966741,0.0489822519817111,0.0060459814369954,0.0348578530758091,0.4878635238563668,0.0,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,3,1.591648783,10000.999992840594
2209,0.9956564205475164,0.7414421851144236,0.0169639145667966,0.2892547160405745,0.492559974784315,0.0343013552196864,0.0110979658102898,0.0263808968188468,0.3526871681118969,0.3923446681301856,0.0185727532186544,1.0,0.6189280545987973,0.3572273342746874,0.214397632654141,0.9499112857749922,0.011832798694861,0.3793609932255746,0.0153912465652556,0.0816021877400204,0.9951932679249248,0.0251896231199953,0.032643360500885,0.2324839778749217,0.0841173820100242,0.0208208539499785,0.0608287826212305,0.413259552148725,0.1108172841765698,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1F,2,2.49742728,1000.0000002333071
2210,0.4413914763473099,0.7033542444263012,0.0067578534808685,0.2856036428080862,0.238286411496581,0.0118621935246749,0.0069174418866906,0.0064171610508044,0.3417774751983726,0.312755500338348,0.029998971518738,1.0,0.4669148854654289,0.3609783847300322,0.1070075998095087,0.9682259119686092,0.0,0.5331055437439924,0.0061313553995079,0.0280895348853616,0.8546091246886651,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0348049393354123,0.4880212954970748,0.0,CC(C)CC=O,3,1.1525586840000002,6061.9999995975895
2211,0.5761331717717935,0.7666684585780162,0.0138126249529879,0.3272963812099825,0.4504789461227393,0.0,0.0110917026521254,0.0097176174564247,0.349084613448145,0.4115183891013705,0.0103079165089854,1.0,0.5661285829396122,0.3571982154873241,0.2593099849194377,0.9500309025060736,0.0,0.486236618880931,0.0125321025125267,0.0750118566907171,0.8556881844323954,0.030507662849181,0.0202810004216849,0.1865357624971508,0.0708467183398627,0.0151768929162666,0.0348054107753188,0.4880198830515023,0.1500916702452462,Cc1cc2cccnc2n(-c2ccccc2)c1=O,1,2.965175968,256.0000002553303
2212,0.4424354808057058,0.7474048675441334,0.0324867871493893,0.2868962793549869,0.5200917048887596,0.0715169815319668,0.0114790622246778,0.0438203573478798,0.3488853201294891,0.4031073224603744,0.0285147803335563,1.0,0.5508431424619411,0.3569854324234669,0.2154497522479108,0.9487208220040014,0.0117990747112911,0.4124588565462386,0.029475045347605,0.0524282837148027,0.8566314004210822,0.0243170187003995,0.0375529824267492,0.294743085785929,0.1430200535912357,0.0112819549522427,0.0348527768361586,0.4879044967702209,0.0,CC(C(=O)OCCOCCO)c1ccc2c(c1)C(=O)Cc1ccccc1O2,1,3.153698803,259.9999997238906
2213,0.4422906882217068,0.7070405598544294,0.0184207921772006,0.2889382164687997,0.2919750110318114,0.0362157852837298,0.0053083377625638,0.0241081754330358,0.3473065618579105,0.3919964391635118,0.0295314241124171,1.0,0.5515058630102694,0.3624458298032585,0.1274045559171363,0.975258001036076,0.0060587090966886,0.4132277125612527,0.0167130619062157,0.0302896683678868,0.8565171527977276,0.0,0.0175356716745693,0.0182557251738753,0.0048356959214902,0.0,0.0348409358245043,0.4879417704430082,0.0,CC(=O)OCC(C)O,3,1.072324129,10001.000010299053
2214,0.4403842657972716,0.7286336937925868,0.00730814149132,0.0586590499948733,0.3868703017146735,0.0223844605761725,0.1356264236923704,0.0134201716986649,0.3524258177424211,0.3181419473228876,0.0205244918101572,1.0,0.5675909546430895,0.35747321888395,0.1744995067635752,0.8704132757458548,0.0083133586330172,0.5269035003771182,0.0115120058906987,0.0232060734928646,0.8535560802084577,0.0051802694592421,0.020298374258845,0.046290622749712,0.0426752498792811,0.0069812980203296,0.1650553430066789,0.4882731022590345,0.0,CCOP(OCC)c1ccccc1,2,1.857617442,2751.000000783934
2215,0.5742808925220204,0.9363672841366226,0.0164571745283952,0.2687770583133965,0.4533230662495213,0.0235816948864559,0.0660273634489277,0.0441300839935137,0.3490717221777885,0.3847501314277592,0.0287893285198262,1.0,0.6170186508375312,0.3574603082523422,0.1719766499325345,0.9509035459291908,0.0055595223406923,0.3934664496935539,0.0149314847075303,0.0792362395844009,0.8556817784239732,0.0125062767852494,0.03143675098544,0.0843770034340402,0.011514283189158,0.0060459814369954,0.2040017858006415,0.4880086195608513,0.1300708220926214,CN(C)CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.340576808,130.00000011085288
2216,0.4420996409398583,0.9385727442260376,0.0227755893822126,0.0301409219225351,0.3398833024598953,0.035508052294682,0.1358009624646367,0.0099559285874069,0.3495259273773332,0.4530626959209382,9.134120781371808e-05,0.8162130302816404,0.6778352537054728,0.3574732172282495,0.2376078400246516,0.867980316528779,0.0075394442534882,0.5794913206745406,0.0241877839837646,0.0,0.8536872086417424,0.0044862449501523,0.023862098277945,0.0392661070671372,0.0426752498792811,0.0069812980203296,0.1650834038237804,0.4881293344141744,0.0,O=P(O)(O)c1ccccc1,2,1.654844596,3500.0000034778705
2217,0.5742483957100777,0.7430421968013059,0.0178823808863991,0.2862810319305358,0.5326500266415456,0.0360730931208359,0.0660275990322367,0.0816051508772141,0.3526643780696765,0.319868620300646,0.0090066018551187,1.0,0.5847613909156321,0.3570340974934911,0.1810942303621982,0.9489644966124932,0.0,0.4956827086759705,0.0162245649323826,0.1651313979502701,0.8534075931480966,0.0261458908480025,0.0396719454836247,0.2304959399861586,0.0391923478606474,0.023910046043917,0.204001789677749,0.4881890574767549,0.097024000196578,OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.658389917,919.9999989905118
2218,0.4409722989606106,0.7073525645038273,0.0189710801876521,0.288111388180964,0.429913139895746,0.047792594482617,0.0060026946713729,0.0374696800044039,0.352425376101448,0.3147017952030295,0.1064254545261436,1.0,0.4885905687262978,0.3619092692520198,0.1016448924517817,0.9728172122049332,0.006243389911178,0.5104841419363331,0.0172123345485892,0.0289035036829259,0.8541162601294309,0.0,0.0254906434055566,0.0682632099550349,0.0140064392381388,0.0,0.0348001794938462,0.4881101284994392,0.0,CCCCOC(CC)OC(C)COC(O)CC,2,1.930895526,2912.0000030069755
2219,0.574062037190681,0.9376418034550834,0.0184524634296007,0.014819357661052,0.4740020908215299,0.0349166173374361,0.1437416258405669,0.0363157082077425,0.3489242325067531,0.3973392399825644,0.0205244918101572,0.9065370694759162,0.709564084939443,0.3570662153158417,0.227158336742232,0.8230091644625167,0.0054260711863822,0.5210770287417266,0.0408792945528995,0.0,0.8558692872231219,0.0549442366136861,0.0454163733877665,0.1198291723554432,0.0526785284123378,0.022339848892235,0.1749161472204402,0.4879716171930648,0.065920921547274,CC(C)COP(C)(=S)SCN1C(=O)c2ccccc2C1=O,0,3.967611213,37.0000000402036
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2224,0.4402204969693286,0.9413747096018198,0.0146162829826401,0.025091899902345,0.6533889276108871,0.0407252415739739,0.6411089511950174,0.0346789758198355,0.6191979606597959,0.4670692313042593,9.134120781371808e-05,1.0,0.5488075416524344,0.357469363810368,0.2968258724237374,0.4904859492228203,0.0339897604109357,0.4580974150202648,0.0132612560837628,0.0,0.8540153149507731,0.0358899596012187,0.0618428924805234,0.8225385154027043,0.0998552205523412,0.0558503841626373,0.1399643782322421,0.4883255399278629,0.0,c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1,2,2.289781726,4069.9999999425377
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2229,0.442272588368384,0.9354297914992672,0.0104119242265286,0.2659766620184859,0.3956677077310508,0.0235816948864559,0.0096142269911503,0.0117588753081838,0.3418167704202741,0.3922068897593655,0.0681714385393314,1.0,0.4758212299714663,0.3585024578163638,0.1341610678718666,0.956186699520217,0.0055595223406923,0.4166637727792774,0.0094466694204486,0.0302896683678868,0.8566084574817028,0.0,0.0120434308041493,0.0352715754428424,0.0024178479607451,0.0,0.0348393220449919,0.4879543441446836,0.0,C=CC(C)(CCC=C(C)C)OC(C)=O,3,1.292854748,10000.999994039445
2230,0.5737778776469711,0.938219247826236,0.0230408361210633,0.240801845343499,0.5231977895950447,0.0237243870493498,0.009955896047701,0.0237123578408921,0.3488789545407781,0.3572272708766953,0.125109521667177,1.0,0.509738470199916,0.3585169917192998,0.146144648668262,0.9562687295353476,0.0,0.5494552219494678,0.0209047969684452,0.1002417077861514,0.8558196614787875,0.0858063227990809,0.0249831252716009,0.2445595799559034,0.094244677014991,0.076684194492293,0.0348149188460047,0.4879708781024915,0.0921939820665072,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,1,2.9500117830000003,418.00000014316385
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2234,0.5741183991053596,0.7563116051482877,0.0164571745283952,0.324293412925884,0.4640941137292496,0.0235816948864559,0.0112323897193611,0.0265785195133967,0.3415600831135739,0.4636888744770888,0.0205244918101572,1.0,0.5601210081160086,0.356985046490297,0.1718322599299264,0.9487821602905424,0.006048062309157,0.4616862248206152,0.0149314847075303,0.1129762252477634,0.856616497668173,0.0160413042753415,0.0258179566038217,0.1240315899017742,0.0635546184823383,0.0045344860777466,0.0348394571994728,0.4879538354700877,0.1262581242313333,C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C,1,3.488937119,89.0000000495371
2235,0.576104924509478,0.9352066916230192,0.0178705041667491,0.1174083386898827,0.4763330832770296,0.0238309007783555,0.1356753559563315,0.0526874806184331,0.3490675514207272,0.4922412578275076,0.0858602049747544,1.0,0.6076216290679679,0.3612131746341208,0.1359161516262896,0.8490024576281957,0.006048062309157,0.5421252244195347,0.0343887502020437,0.161945493736605,0.8568471815033685,0.0,0.0459801605689301,0.0196684514230847,0.1323839235092896,0.0,0.1745115347343311,0.4876757533401252,0.1781477643996593,CCCCN(CCCC)SN(C)C(=O)ON=CC(C)(C)SC,0,4.446619172,12.500000000656021
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2237,0.4410224993512988,0.9378751922635228,0.0109622122369801,0.0212422002245467,0.4920183410404229,0.0335766908642588,0.1429067627832776,6.257541731269304e-05,0.3517503315481314,0.5547838734682443,9.134120781371808e-05,0.8604143431919249,0.6255879225898815,0.3574632357548722,0.2756966091711536,0.8269887953182061,0.006668792743928,0.4478932860508133,0.0249959591242973,0.0516521273234071,0.8543443652547588,0.0190335253578997,0.0341596820107685,0.1533106937070545,0.0108803158233531,0.020943894060989,0.1748346659257696,0.4882695958261527,0.0,S=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,3,1.534477944,9999.999989606593
2238,0.5747206498618971,0.9379612928782404,0.0208436429858073,0.2573292450948378,0.4568609599815406,0.0237243870493498,0.0087129583132465,0.0549920072597544,0.348916313167711,0.3755221207574353,0.0394734512273189,1.0,0.5787489020933179,0.3593270290594704,0.1492911427210777,0.9601104510030736,0.0053748415262029,0.5179112412844573,0.0189112982884646,0.1416501744010624,0.8558339715338381,0.0237763429564489,0.0331836458628575,0.0731501029267455,0.0072535438822354,0.0162230705805885,0.0348148905707343,0.4879713054320851,0.2118419173877339,CCC1(CC)C(=O)C=CN(CN2CCNCC2)C1=O,2,2.29672575,1340.0000007638787
2239,0.5734076932227297,0.7720144486455277,0.0581444605000098,0.3116751008576087,0.5227822928138754,0.0616266582411716,0.0122698502663523,0.0272413034715035,0.3489042336682253,0.4146242870672513,9.134120781371808e-05,1.0,0.6302258982672371,0.3563553990284745,0.2804974359172911,0.9456329084127136,0.0228944964543069,0.5342127370638123,0.0527540812844596,0.0492196822288101,0.8558271320400357,0.0558772489258343,0.0415919907039163,0.2961610567239505,0.3868095401821097,0.0179083122094875,0.0348227071459964,0.4879715014438395,0.0829827712408289,Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O,3,1.7542968,6379.999997824591
2240,0.5740555820659468,0.7585027778887184,0.0116946099487321,0.292186298395975,0.4637838217446653,0.0235816948864559,0.0660246100463162,0.0369049006247674,0.3490140948660143,0.3627561568534156,0.0307410671113289,1.0,0.5786773284199106,0.3569869398244264,0.1795591581342435,0.9488039565194744,0.0,0.494744713205548,0.0106104416228156,0.082458386235594,0.855662813510391,0.0051802694592421,0.0252526315679064,0.1486076414800447,0.0479013483916122,0.0069812980203296,0.2040017851712925,0.4880100073260397,0.0690979212265931,CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1,2,2.478459334,982.9999991211849
2241,0.5758181695048845,0.75393568619238,0.1103743146143035,0.262475483782088,0.7152229474564202,0.1431182191686981,0.0092795150065263,0.229316854470891,0.3488810150064334,0.415872334596522,0.3287795383545295,1.0,0.5727332032914096,0.3591009225599679,0.1358231793987536,0.9591136196259978,0.154644662925534,0.4992959133270989,0.1001418796357823,0.2158229705647044,0.857459466788066,0.0,0.145948678363544,0.3930575449005064,0.0,0.0,0.0349102356143034,0.4879708525537646,0.1674571356514322,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,2,2.908553637,1484.4999997614727
2242,0.575199913347306,0.7747256271236247,0.0136463508778875,0.2822960037974801,0.488906297391659,0.0235816948864559,0.0117243710495011,0.0360860956499654,0.3490400382175246,0.4373719138049155,0.0381721365734523,1.0,0.5657833178957312,0.3566295558740325,0.2056784835531165,0.9470548310261384,0.0,0.4112402186791565,0.0123812431529606,0.0771046938340405,0.8565226721820308,0.0732620478873015,0.027138725595281,0.2696530743001625,0.1421483996227011,0.0366873090503798,0.0348406686180275,0.4879502002293078,0.1293219802843825,CCN1CCc2c3n(c4ccccc24)C(C(=O)OC)=CCC31,2,2.101136148,2347.9999977057955
2243,0.5747179652600882,0.937866070421524,0.0160652427799441,0.021242235253623,0.4661271286018438,0.0335766908642588,0.1429066885115827,0.0184584010264573,0.3516284564608122,0.4690783936382275,0.0307410671113289,0.8737632583915191,0.6799424077465887,0.356632761657301,0.2133737587778476,0.8269888109354954,0.006668792743928,0.4486034220741776,0.0296259047071711,0.1266639840141243,0.854120405861347,0.0246544855634867,0.0398701736015138,0.1252364088516179,0.0512502846513989,0.0095583792495399,0.1748346641649935,0.4882694856975946,0.0637490461650826,CCOP(=S)(OCC)Oc1cc(C)nc2ccccc12,1,3.794269101,50.000000055636136
2244,0.5740616690820077,0.7484984617274553,0.0147983926839406,0.2651955707780578,0.4168860926672401,0.0237243870493498,0.0092110564507268,0.0235747764427459,0.3489248899867136,0.3672292909374093,0.0482058353433089,1.0,0.5540019670585651,0.3588809551380916,0.1662687204837686,0.958014769024233,0.0,0.5227838859013629,0.0134264830013828,0.0286317194552897,0.8558439093406289,0.0549442366136861,0.0192154016181278,0.1326458967711272,0.0615483608011545,0.0359221685333941,0.0348149714699236,0.4879716182367961,0.0918806301905668,CCCCN1C(=O)C2CC=CCC2C1=O,2,1.934,2412.9189449400073
2245,0.4423139630564872,0.7515816990263248,0.0215245749124091,0.3298012523452353,0.4372991360938346,0.0363584774466237,0.0115115854184167,0.0171051647851753,0.3473008831519409,0.4260121558184117,9.134120781371808e-05,1.0,0.5355225720483052,0.3569046141427978,0.2744752229012882,0.9483049862126504,0.0059250464290919,0.5351639807643827,0.0195291032847829,0.048677497658882,0.8558307433218069,0.0136396140627531,0.0173216068151763,0.1930652050392047,0.0823457121221682,0.0130272794573251,0.0348430890512881,0.4879126595098477,0.0,O=C(O)c1ccccc1C(=O)c1ccccc1,2,1.691794284,4599.9999949729245
2246,0.9965240895351896,0.9361535237368432,0.017094558482947,0.2754032347836303,0.520792055873189,0.0443065588501541,0.0109897876085863,0.0464677830735412,0.352425725605793,0.4652695835796637,0.0296381564490745,1.0,0.6687444628309394,0.357249522201907,0.2106635323239939,0.9501033932186056,0.0116527067245972,0.4016858235296822,0.0155097789192004,0.0557414047738224,0.9966184808609708,0.0511720060777569,0.0521820643641405,0.1894974936332348,0.0596824975372054,0.0212463502905193,0.0608763567580286,0.4131882386598182,0.198625797776407,CCN(CC)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.498767586,1200.000000692666
2247,0.4429378760752851,0.9436838073352752,0.0645222589520774,0.2305341558486356,0.5700689958719362,0.1220533431210625,0.0103554531803289,0.0869846612492462,0.3488867562387296,0.4524768735276187,0.1319620602477415,1.0,0.5554299367132789,0.3580573086413813,0.169065731798522,0.9539780828878878,0.0818191317365048,0.4161385052016175,0.0585406152906736,0.0991573386462953,0.8569362042587745,0.1118718791087203,0.06153945652295,0.1614329369053195,0.2948920155920682,0.048070076373143,0.0348829366096606,0.4878617515086653,0.0,CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O,2,2.793,799.7709220846757
2248,0.5740644243834019,0.9379382053744668,0.0252103169104693,0.256538621345919,0.4995988577775907,0.0473060819358058,0.0103619572966927,0.0297971434749645,0.3488896677907705,0.4084484140965829,0.0788555612468242,1.0,0.5591848101370805,0.3581077268033696,0.1784661683547933,0.9541559166074268,0.0,0.4341879900539465,0.0228731524218314,0.0487619570549006,0.8566615733683715,0.185703933945081,0.0318361222188197,0.1586374228001468,0.1173244065789978,0.185054018757738,0.0348497365724466,0.4879012726394384,0.057775002313553,CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,2,1.83017215,4899.999995274231
2249,0.442308532192085,0.7399493712987795,0.0140659949721886,0.2753902860709004,0.4700922128606841,0.0353011962482369,0.0660693295602887,0.019454453114988,0.3490968278330172,0.4561414517025314,0.0584224106444807,1.0,0.5842250428800472,0.3574575641081615,0.1896882458371557,0.9507420122849912,0.0,0.3953774277485883,0.0127619834413893,0.0219728006738215,0.8565427791157173,0.0161929921688284,0.0309216646655108,0.1537248854589227,0.0391354703986418,0.0052359735152472,0.204010579109684,0.4879380041571308,0.0,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,2,2.574363708,888.0000006229245
2250,0.5740767236360258,0.7051132433253049,0.0115837605653318,0.310835469470246,0.3145321247483804,0.0,0.005057890075424,0.0314798062343212,0.3524256740174371,0.2102226408400342,0.029998971518738,1.0,0.45710978944275,0.3626615345086278,0.0772911871312538,0.976710698927599,0.0,0.5391367796484281,0.0105098687164382,0.0,0.7118599201782755,0.0,0.0126104654290137,0.1087924109542889,0.4294753869310596,0.0,0.0175038066235652,0.535573186635978,0.2637428843303781,CCN(CC)CCCN,2,2.275878624,689.9999994193855
2251,0.5770280097845879,0.7620882800217282,0.0449415071557235,0.1191606763170217,0.4693267548525237,0.0496217725536028,0.1356643293714201,0.0667942991117758,0.3524455483551365,0.405156902395794,0.043718187210009,1.0,0.7520535060966124,0.3599498894084382,0.2208399592871515,0.8490152646278023,0.0243578522668196,0.5022697073355988,0.0498626102261094,0.0,0.8534808932706892,0.0765261500378543,0.0586733950621314,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1745026096680274,0.4882020231503372,0.2637381236576217,CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1,3.14427442,214.0000000828069
2252,0.9965233097273318,0.936151620803074,0.0341574457134939,0.2753583066631613,0.4355714904235552,0.0569486449372152,0.0660272395559927,0.0100163783928855,0.3468508420700087,0.5022100861875933,0.009205005846731,1.0,0.9086632232426172,0.3572279060896204,0.360683659104106,0.9498980361692858,0.0377021507809503,0.5249669208985883,0.030990822722293,0.0530777646239325,0.9967220329490512,0.0129655703950146,0.0588458842597773,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040017856919916,0.4131883010415274,0.1482766452568349,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,2,2.46376459,929.9999993889836
2253,0.9965232524475798,0.936150755275604,0.0080405392030721,0.2754215960796403,0.4649646635238892,0.044449251013048,0.0111708215257454,0.0307100056918795,0.3490951583890961,0.4641036693140558,0.0383705405650645,1.0,0.6255879225898815,0.3570657501007942,0.1912069671360715,0.9491333753179042,0.0116527067245972,0.528052504071489,0.0072951276018749,0.0788598696875671,0.9966170931480892,0.0130729454240012,0.029934815150691,0.147856922517392,0.0391923478606474,0.0232531462657987,0.0608763231156632,0.4131885038248306,0.0678288453071069,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,2,2.735156168,525.0000002132646
2254,0.5741383442364401,0.939853575581518,0.0184524634296007,0.0320361665144012,0.4038671578366594,0.0311759196087684,0.1359277167728624,0.0453591168923047,0.3457769371515806,0.4250447053094845,0.0648267136390072,1.0,0.6386900489482835,0.3613764766516673,0.1502032867431872,0.8460228417765091,0.0100431069485116,0.5362710343316675,0.0197518004346186,0.0528631719455289,0.8554661377252248,0.0425742342187291,0.0319601814370104,0.095687069288953,0.0217606316467063,0.048532351185778,0.1745514622239808,0.4879655457676859,0.0959268946180079,CN1C2CCC1CC(OS(C)(=O)=O)C2,2,2.2803526730000003,1150.0000009620978
2255,0.5771331815861698,0.9397984963057738,0.1024960905797818,0.0302995340766562,0.5375651886756928,0.1391862587128121,0.1358672758896529,0.0637625093592102,0.3490479147897375,0.5604824704668008,0.0367694943544893,0.2464956667840684,0.8257926852015083,0.3599100259194754,0.2351060945140571,0.8691879824008742,0.0481511284114919,0.4996058633700505,0.1035649503421273,0.0280895348853616,0.8553619369266828,0.067688013391981,0.127142382650688,0.1078208004413371,0.0809519378430782,0.0320863646636436,0.1651102056827944,0.4879431375947376,0.2120817978220757,Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,3,1.7835633030000002,8085.0000014990355
2256,0.5737778253861807,0.7609308248770438,0.0310497040717353,0.3140788999720976,0.5121530119488156,0.0363584774466237,0.0125163189141747,0.0237836431483267,0.3472649032159995,0.3935593085552682,0.0197823962175663,1.0,0.5815738075844644,0.3559011505621439,0.2311940474916916,0.9434352326174752,0.0,0.5501616415684891,0.0281711894542123,0.107365743765289,0.8558212822821422,0.0343812930436465,0.0308067017334897,0.289537722378183,0.1090756935777052,0.0166264489517376,0.0348171437459155,0.4879708661074319,0.0961049931091694,CC(=O)Nc1ccccc1CCNC(=O)c1ccc2ccccc2c1O,2,2.036930661,3200.000000650274
2257,0.4414213353901459,0.7404151293495336,0.0104119242265286,0.3354262557891744,0.3730324259033545,0.0235816948864559,0.0112038419707229,0.0130959591914805,0.3473342889555696,0.3456571295851443,0.0205244918101572,1.0,0.5163339811206057,0.3570137910652783,0.1900615128184775,0.9488478379855806,0.0,0.3752453982963762,0.0094466694204486,0.024338748829441,0.8556554665875045,0.01366484520812,0.0119321920412463,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0348069358403243,0.4880095184457225,0.0,COc1ccc(C(C)=O)cc1C,2,2.055,1446.7174914340785
2258,0.5734010945899912,0.5084062396768333,0.0206021496862566,0.3022132364865503,0.2904098105702824,0.0,0.0064470898082288,0.0132945681030514,0.3524253841525919,0.1999017293165247,0.0379892600421372,1.0,0.4632243813706226,0.3614496423675149,0.075106407254544,0.9706413824338226,0.0,0.7404728470692474,0.0186921930281424,0.0,0.4281616839785039,0.0,0.0113226712470995,0.1279286230572265,0.0252452654658065,0.0,0.0174343828445192,0.5357255774110496,0.2664103270870908,NCCCCCCN,2,2.100034326,922.9999995566828
2259,0.5956334249982784,0.937860510871764,0.0315801975494368,0.0244087696875029,0.4628309425528685,0.0571178769472583,0.1391448589689564,0.044273318283851,0.3516070973239231,0.4592721081342089,0.0290133267232692,0.8578936152444654,0.7652883377010287,0.3637467135976653,0.1886250129741674,0.8419419797488917,0.0067472271147498,0.4114773172162734,0.0514071227169051,0.0311036371654511,0.8547293511938993,0.0155408083777263,0.0661076271670156,0.0351916988357081,0.0072535438822354,0.014866135620741,0.174578538660037,0.4880645612598457,0.1272658747555073,CCOP(=O)(OCC)SCc1nnc(OCCOC)s1,0,4.214,20.91737195451447
2260,0.4395845664584212,0.712325153969692,0.016017735901344,0.3110903514304898,0.4754562229062976,0.0252681807945478,0.0102074518920424,0.0237443960008886,0.3523951039128992,0.276928400555517,0.0978045206639859,1.0,0.4439570207137334,0.358284865818149,0.1271473359563684,0.9551209627580802,0.0,0.6042945938248958,0.0145327849715342,0.0,0.7111716623562846,0.0,0.0114157842356765,0.1594678681357468,0.0143816248715619,0.0,0.0347445718192666,0.4882608548801153,0.0,CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO,3,1.449,10899.744282820831
2261,0.4422700414289366,0.7079068814611118,0.0104119242265286,0.2783179349373466,0.4179990307870833,0.0235816948864559,0.0075644402303877,0.0127756549743119,0.3490940831226843,0.3895939759338959,0.0978045206639859,1.0,0.4455320945244301,0.360550773445409,0.103669916082806,0.9662031329946849,0.0,0.4102679575687031,0.0094466694204486,0.0280895348853616,0.8565177834607545,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392870709712,0.4879543090340683,0.0,CCCC(=O)OCCC(C)CCCC(C)C,3,1.483589199,7499.999993737062
2262,0.4401942840673969,0.7033555578876013,0.0153170094419921,0.2889353769589372,0.3318543912398896,0.0360730931208359,0.0053119001045686,0.0381102884387411,0.3524240742948678,0.2927037751056085,0.0295314241124171,1.0,0.5066633932679988,0.3624460375622413,0.0991380878824326,0.9752622251450048,0.0,0.4942098145704321,0.0138970205276485,0.0289035036829259,0.8534048733676076,0.0,0.0185194925304807,0.0177260087169334,,0.0,0.034768384322675,0.4881890548461308,0.0,CCOCCOCC(C)O,3,1.200972421,9329.99999530475
2263,0.9956565354552188,0.7301941542584084,0.0197351491518042,0.2797803953613906,0.5184595714300404,0.0463062409072552,0.0109872467935275,0.0612252173651733,0.3488888175326646,0.4594112451958669,0.0754196314701397,1.0,0.5938268836762047,0.357229274939567,0.1710640902622658,0.9499262290431444,0.0,0.4297567536142518,0.0179055692246906,0.1669551615359615,0.9951929587196484,0.0273101298413936,0.0391573649078026,0.2071380781551517,0.0257724477563521,0.0391431022960544,0.0608287895327234,0.4132594987120934,0.1028314885393037,O=C(CCCN1CCN(C(=O)OC2CCCCC2)CC1)c1ccc(F)cc1,2,2.542308926,1079.9999993034921
2264,0.5747146648486254,0.7128586283523288,0.008757101288624,0.3142835034901562,0.4521967314326311,0.011719501361781,0.009949080887403,0.0117796028857812,0.3524164961796421,0.3548797439960257,0.0693810815382433,1.0,0.4838417473894746,0.3583753914406679,0.1530879209388913,0.9555633620181851,0.0,0.386541417332277,0.0079452596038145,0.0249095518360074,0.8535994698821715,0.0103605389184842,0.0134581200566755,0.1348742175730386,0.0156528887011229,0.0046831970833925,0.0347526390646554,0.4882402883328911,0.0665325096365834,CCc1ccc(OCC=C(C)CCC=C(C)C)cn1,2,2.510868265,800.0000000166472
2265,0.581574743978537,0.7455989499548268,0.0170787228567469,0.333749584876731,0.3401581854073326,0.012180793724421,0.0109571466765107,0.0050394769050991,0.3473626057639628,0.4182516510819704,0.0103079165089854,1.0,0.6460458091367091,0.3572056162158621,0.229356333135683,0.9498895297185276,0.0,0.5243782789711566,0.0154954113611465,0.0508776311414073,0.995200718268164,0.0115556796277628,0.0179896983645547,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349585876701415,0.4852884849824992,0.125536807907368,Cc1ccccc1[N+](=O)[O-],2,1.96601666,1483.0000015763978
2266,0.9985713379643056,0.9786978099576584,0.0135157069617371,0.031517296894164,0.5276661952329196,0.2151002944242266,0.1359108990336707,0.0560492623168507,0.3454550743953263,0.5902772021476755,0.0693938025874741,1.0,0.5351123041827937,0.361101389793207,0.3418609440814951,0.8465689220101914,0.056765218116278,0.588982735634464,0.0152727142113108,0.0,0.9984994304911392,0.0,0.1194301596344903,0.0494807490801365,0.0072535438822354,0.0,0.1745532059662397,0.4130470573162788,0.0,O=S(=O)(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,2,2.485961077,1640.000001254632
2267,0.1411047032515187,0.7300242874451452,0.0,0.2773883236783193,0.4492314381730491,0.0,0.0114029109526214,6.257541731269304e-05,0.6263592894513468,0.2925194976956677,0.0744029876912789,1.0,0.3868670559123147,0.3569620126776989,0.1776926740217477,0.948655151229528,0.0,0.5892373594617059,0.0,0.0258894014028364,0.5770379889250695,0.0188198835219952,0.0,0.2412519630830374,0.0349164124699611,0.0356651204669514,0.0028202481192995,0.785358151169913,0.0,C1=CC(c2ccc(C3CC=CCC3)cc2)CCC1,3,1.377215457,10000.999997174025
2268,0.5749635487263387,0.7497714659126878,0.0244224945070171,0.2959018658349527,0.4685647177631874,0.0244962839219488,0.066027408755527,0.0232657162366083,0.3491208816989556,0.425863001170856,0.0092811500413886,1.0,0.6652635709459677,0.3569988859698768,0.2861039982691915,0.9488512841513704,0.0120451064714214,0.5432254105658363,0.0221583664086492,0.0706502983327036,0.8556444160136155,0.0216648962018657,0.0312232693318061,0.2204931332147917,0.1277784536426987,0.0122172715355769,0.20400178619719,0.4880110070634088,0.1276376109388352,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,3,1.670277966,6126.000001453146
2269,0.4416322360391997,0.7666883175669827,0.0295334428630812,0.316423615635007,0.450838635421745,0.0489925678438977,0.0118488070172774,0.0220791913203917,0.3489041570885968,0.4089040740341665,9.134120781371808e-05,1.0,0.5531765686800466,0.356594544019517,0.307143057751836,0.9467275233939348,0.011480731229205,0.5328600179753641,0.02679549577055,0.048677497658882,0.8558251558991928,0.0387433166289769,0.0237753143055389,0.2045019555299301,0.2098470717991079,0.0139813320730521,0.0348195678039049,0.4879715014440109,0.0,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,3,1.5846488159999998,6251.00000255135
2270,0.574283262080787,0.7561779255290875,0.0164571745283952,0.3253791180635208,0.4241705257524198,0.0235816948864559,0.0112150679668765,0.0275952991795248,0.3489951205865903,0.4636332275840243,0.0205244918101572,1.0,0.5833268073661662,0.3569850859693752,0.1620913307778862,0.9487823001956588,0.006048062309157,0.4601446799754672,0.0149314847075303,0.1173764922128138,0.8566160437134703,0.0160413042753415,0.0252093735971901,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.0348394372792101,0.4879538933586979,0.1507939968627223,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,0,4.2007879830000014,13.99999999004679
2271,0.5748268453741832,0.9354379736001848,0.0221065341752607,0.263417559056174,0.4896149551762858,0.0582548836062959,0.0109947279937323,0.0624542540659813,0.3489076774442495,0.4742109385691812,0.038263808228407,1.0,0.5885420999568792,0.3572206576794996,0.165422280538138,0.9498588279947092,0.006048062309157,0.3877972067308729,0.0200571110432642,0.0832601366526176,0.8567252648410133,0.0514704013165773,0.0390176109312202,0.10827483598797,0.056942298091203,0.029405360275171,0.0348469808431809,0.4879096116739343,0.1137511005009512,CN(C(=O)C[N+](C)(C)C)C(=O)Oc1cccc2c1OC(C)(C)C2,0,3.980831815,33.58999998385385
2272,0.3445527556113352,0.7107685379741382,0.0,0.3037635572428725,0.3198848875664945,0.0,0.0660266063096342,6.257541731269304e-05,0.35258808844049,0.2990141841105554,9.134120781371808e-05,1.0,0.4955915634770945,0.3571129894392452,0.2631902209500753,0.949369129542206,0.0,0.6049317290421492,0.0,0.024215163854356,0.5759904886198061,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.2040017814001796,0.7855925155105183,0.0,ClC=Cc1ccccc1,3,1.425750486,5200.000002703496
2273,0.5747150198365911,0.7611558726691142,0.0358874878758486,0.3179958699836016,0.3881310727485139,0.0497644647164967,0.0102160883629309,0.0266214226147638,0.3473190123451078,0.4387255236152174,0.0200569444038362,1.0,0.6656165441227379,0.3578534468215802,0.2165693796044419,0.9530756836481254,0.0124829422817768,0.5389990291648149,0.0325604784396831,0.0514484341479737,0.8556593975301102,0.0160413042753415,0.0295647290025032,0.0588194002055743,0.088255949006193,0.0035123978125444,0.0348419198332715,0.4879321373024695,0.0957227071128022,Cc1ncc(CO)c(C(=O)O)c1O,3,1.387776485,7499.9999959942315
2274,0.4397648682500221,0.9378675431745952,0.00365407074566,0.0145678514485768,0.4233988265072351,0.0111922302880862,0.143732615752775,0.0119152613855125,0.3514586433991696,0.3370364652356152,0.03675513496694,0.9075574020107088,0.7465306730158462,0.3574705858365418,0.2653806541843767,0.8231187296612107,0.0054260711863822,0.5238313626269586,0.0274528115515166,0.0433893516920389,0.8532647884936908,0.0125062767852494,0.0379727737323438,0.0783895672468206,0.009937452469845,0.0060459814369954,0.204010588704482,0.4882764256306948,0.0,CC(C)OP(=S)(CCl)Sc1ccc(Cl)cc1,0,4.083650061,25.9999999924972
2275,0.5747167568441955,0.7513856241941825,0.0135592549337872,0.3295123543176148,0.4855050659767371,0.023439002723562,0.0117048633634622,0.0194751806925854,0.3524453594506457,0.3504161653341752,0.0103079165089854,1.0,0.5345153133705874,0.3568236025526938,0.2199172359788523,0.9479694018146736,0.0,0.3745219425504198,0.012302221583664,0.0492483006654485,0.8537534360976566,0.0452217267158209,0.0193713452728589,0.2737097596082467,0.0989220627280905,0.0277998834197327,0.0347669023607662,0.488171594853601,0.0581277103811304,COc1ccc(-c2cc(C)[nH]c2-c2ccc(OC)cc2)cc1,2,2.2121372740000003,1800.0000010242584
2276,0.574045495913454,0.9352106091244466,0.023654466636315,0.2659641437008566,0.5454082103814903,0.0345101948086376,0.0120364713067714,0.036560109782323,0.3488639164681476,0.4451614528365261,0.0674293429467406,1.0,0.5411430121117397,0.3564389208462765,0.2026090265100406,0.945817141799938,0.0114845687697843,0.3749645131191306,0.0214615398430344,0.0773092171141717,0.856765874394147,0.03806148823561,0.0326954786071712,0.283488965295551,0.1806189509641986,0.0322012306484385,0.0348503431574754,0.4879008347923552,0.0441991076635819,Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)(C)CN3CCCCC3)cccc2c1=O,2,2.326747036,1976.9999996024599
2277,0.574044059534262,0.7405959057222871,0.0012826857222035,0.1140047152044251,0.439171413746493,0.0,0.1358735875340591,0.0116318172057131,0.3548287664846732,0.3127023141762962,0.0288805333961865,1.0,0.5904843221251379,0.3572707047909215,0.2487515010151852,0.8450320541744542,0.0,0.5491495573592358,0.0113072681884305,0.1292042932791218,0.7118656603783085,0.0397855049107556,0.0201170143692963,0.1744246805232565,0.0299713482818298,0.0460654049428806,0.204001787141187,0.5355849680692195,0.0826234961621005,Clc1ccccc1CN1CCc2sccc2C1,2,2.170843265,1779.9999985006202
2278,0.4415755232431106,0.9381527782279012,0.0135157069617371,0.2417867919560894,0.4957715772222707,0.0237243870493498,0.0109173527843916,0.011754967018168,0.3472708118968055,0.3235412945584721,0.0875879453628142,1.0,0.4618816805743482,0.3574907560183785,0.1674861216809923,0.9512093970168845,0.0,0.5194920841627537,0.0122627107990158,0.0539789362881981,0.8558135950287679,0.0870451651340681,0.0115747202760428,0.2728111819771429,0.094244677014991,0.0748762156564177,0.0348147875275388,0.4879714954138286,0.0,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,2,1.832026867,4600.000002076476
2279,0.3445406773254029,0.7042267289127924,0.0,0.2217883108303008,0.2393144360165433,0.0,0.2092170862297184,0.0162744088783306,0.3524658694710766,0.2533649598672081,0.0072142556048614,1.0,0.6975044420971118,0.3627457425926753,0.3047721139484375,0.974648425096743,0.0,0.7358218171385805,0.0,0.0701591481397994,0.4296821684651724,0.0,0.0167948324607754,0.0258174941318504,0.1007608521160168,0.0,0.5909052753906356,0.7944724386302813,0.0,ClCC(Br)CBr,1,3.143077284,170.00000006796145
2280,0.4396371157022496,0.9361492698517916,0.016017735901344,0.2657445190471155,0.3729213191785103,0.0252681807945478,0.0111115327064039,0.0103867997195363,0.3531230807951354,0.3822543884819402,0.038731355634728,1.0,0.5049266387897957,0.357115578467745,0.1645064626618718,0.9493332740256962,0.0,0.6160615096109698,0.0145327849715342,0.0,0.7126402821114912,0.0149541498338411,0.0116439805639747,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347456013202569,0.4882579967420561,0.0,CC(C)(C)c1ccc(O)c(O)c1,2,2.307399376,819.0000004034274
2281,0.5749501528523553,0.7374969050062516,0.0233140006730141,0.2810632914447052,0.4375535092722786,0.0362157852837298,0.0110139392079815,0.023328518034415,0.349122996906999,0.3838009796756951,0.0477382879369879,1.0,0.5910517285854273,0.3572006994132414,0.2020032529863482,0.9497846449968388,0.0,0.3806414949340855,0.0211526373448752,0.0280895348853616,0.8556686262052698,0.0345443220781745,0.0248852027225961,0.1493775408110715,0.0779874486819142,0.0195119005595859,0.0348085925611946,0.488005017183497,0.0729269895606333,CC(C)Oc1cccc(C2CC(O)=NC2=O)c1,2,1.987642062,2400.000001730685
2282,0.5753277242184096,0.7424317407848829,0.0144262554682396,0.2858926298526084,0.4653356132729089,0.0118621935246749,0.009293041811937,0.041981125347566,0.3490454951300198,0.3407916207964792,0.0673376712917858,1.0,0.5393390532923363,0.3586793156213416,0.1518349472180331,0.9572956547854188,0.0,0.5164303176005607,0.0130888453871158,0.1102625256319485,0.8556516241654558,0.0115247779118753,0.0271954550747604,0.1196075422060594,0.0217606316467063,0.0226148550223327,0.0348051522627322,0.4880206977646547,0.2013402170660482,CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1,2,2.329704711,1288.9999990682766
2283,0.4408225766066138,0.7412474698042509,0.0436984104990201,0.2582284684341879,0.3736773225575837,0.0748899533481506,0.0065256267560225,0.0635920614675038,0.3526212646759968,0.3816997836443933,0.045400550905383,1.0,0.5845240895729156,0.3613576850148296,0.1437221208032382,0.9698005462313184,0.0370361221506175,0.5345947047952198,0.0396472764497763,0.0,0.853480156755299,0.0187708746906008,0.0355892930342729,0.0274402204671038,0.088255949006193,0.0057002059640366,0.0347988009192192,0.4881529553852937,0.0,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,3,0.8440000000000001,25801.724318152446
2284,0.6153172564152316,0.9591766684650984,0.0408717512223123,0.235655513259501,0.5062259225619132,0.0369876821563288,0.0114513689377284,0.0531280674856409,0.3413630182519159,0.5265153898439636,0.0810818388720753,1.0,0.6291468114396539,0.3568851105414666,0.1974139217398203,0.9482282148778848,0.0109343638668953,0.3919084200447821,0.0370826673371526,0.0507703348022055,0.8537234874902715,0.1072372210142665,0.0448374434112835,0.2225029429000845,0.1273863596727902,0.0440378184472485,0.034763306910704,0.4882060946571837,0.2023070490931037,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=N)CCC3(O)C1C5,1,3.238943624,190.00000011346845
2285,0.4540098542710395,0.9362271815057548,0.0140659949721886,0.2662756100964839,0.367458631831832,0.0360469313991514,0.0076859585864407,0.0117588753081838,0.349020457898646,0.422786080316793,0.0696556297245132,1.0,0.5048191033865701,0.3602755327439335,0.1143505040082547,0.9646966885288472,0.0109343638668953,0.5319794012522152,0.0127619834413893,0.0,0.8675542039253847,0.0,0.0185825340598864,0.3483991183210301,0.135836931736086,0.0,0.0356034879147023,0.4829858212114987,0.0,CC(C)(C)OOC(=O)C(C)(C)C,2,1.6143970090000002,4233.9999973512195
2286,0.4423551099557756,0.729870140543104,0.0213741364635087,0.2884998087972233,0.4774252258056772,0.058740198971799,0.0109170536288664,0.0528484438183687,0.3491397202341961,0.418395669506524,0.038263808228407,1.0,0.5258302282238508,0.3572673804652921,0.1546536431462814,0.95011853149656,0.0,0.4147398693832405,0.0193926114832707,0.1170001794166647,0.8565742055565018,0.0051802694592421,0.0318827565303652,0.1128162983230136,0.0125204055490876,0.0069812980203296,0.0348466261597176,0.4879218916796712,0.0,COCCCOCC(C)OCCCOC(=O)c1ccccc1,3,1.753127162,5480.000005431635
2287,0.4423865599453991,0.9359295596946696,0.0250282072091688,0.0251432981526717,0.5239010949709741,0.067383318397005,0.641097551362227,0.0710890018571455,0.3490228363723555,0.4376073449094878,0.1520472737498705,1.0,0.5789797639005315,0.36135469810931,0.1676234168244648,0.4900009838665508,0.0511990261461369,0.4208035762093407,0.0227079255042114,0.0,0.8566292453829937,0.0152668994270389,0.0673414757623371,0.0274402204671038,0.088255949006193,0.0049365231716593,0.1399518125866344,0.4879194114251356,0.0,C[Si](C)(C)OCC1OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C,2,2.429148056,1738.0000015630892
2288,0.5959013903749193,0.7500399915456318,0.0617114353015696,0.2605164526320216,0.5131800951570107,0.0824645860211489,0.0063010711220106,0.0582806177712078,0.3468281798777941,0.4769289375285904,0.0669516728516835,1.0,0.7001178945107129,0.3616305274644447,0.2129584712334126,0.9713258957732316,0.0532985971067881,0.4134081485922127,0.0559903737361038,0.0908690051036606,0.8574618801619804,0.0484519159201206,0.0763526676601909,0.0656383383449039,0.1492546136497052,0.0225995512658719,0.0348965310167627,0.487863118431856,0.1507926195911805,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,3,1.491,11987.463243801454
2289,0.996523565207774,0.9362597541965908,0.0140659949721886,0.2566508014204211,0.495905578464761,0.06788825373661,0.0109400766012164,0.018946063281924,0.3490665469540949,0.4666677134276664,0.0772851031782487,1.0,0.6007359357484413,0.3572616447152219,0.1810519958524231,0.9500830531559789,0.024135649006374,0.3932935731310736,0.0127619834413893,0.0,0.9966182108280064,0.0280470851629757,0.0361887465384676,0.1519068806078614,0.0362339145096715,0.018871444856078,0.0608763483081506,0.4131882952637692,0.0,CC1CC(OC(=O)COc2cccc(C(F)(F)F)c2)CC(C)(C)C1,2,2.059907839,3000.0000017301663
2290,0.4425066750871684,0.7400305074228934,0.0399453670896098,0.261532543008203,0.5284890468026698,0.0725742627303536,0.0094233376777118,0.0476414773256791,0.3488424082298783,0.3902923115765193,0.1332831535004857,1.0,0.5086524571051066,0.3589162557606795,0.1405941006926636,0.958175414811942,0.0238654747577756,0.4054527875874129,0.0362421651909986,0.1641369423471195,0.8566475166298843,0.0361698529618354,0.0353683937817417,0.2840779498127094,0.1030180193811008,0.0316912782441449,0.0348565271601193,0.4878947177323084,0.0,CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC,0,3.969914438,43.999999981167335
2291,0.4426497481426268,0.7307746160558511,0.0244779191987173,0.2883618809338342,0.5021618324834204,0.0588828911346929,0.0111550952460737,0.0378295511465354,0.3488887211014155,0.4232475158679342,0.0385383564146769,1.0,0.5381765364810316,0.3572669320194597,0.2063370446489333,0.9501164267425783,0.0121174181933772,0.418193577643233,0.0222086528618379,0.0,0.8569028539520749,0.0103605389184842,0.0315647915077549,0.1892452021204495,0.052874031517402,0.0139625960406593,0.0348612899636242,0.4878635197250845,0.0,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,2,1.946362724,3874.0000001894846
2292,0.5961740799999589,0.7634386770851279,0.0235634117856647,0.3353811278681265,0.4922042902225755,0.0244962839219488,0.0110749330544925,0.0206616962840889,0.3491353466362034,0.4056895096218356,0.0103079165089854,1.0,0.5998845834671794,0.3572498473821595,0.2349404764267005,0.9499978610025158,0.0058633814946676,0.4285542862680712,0.0213789263842244,0.0822802870857886,0.8556574618936732,0.0526656575167341,0.033148796549354,0.1982580853111034,0.0752348684251875,0.0315451182531024,0.0348064473409364,0.4880122036228302,0.174725244410986,Cc1c/c(=N\C(=O)c2ccccc2O)n(-c2ccccc2)n1C,2,2.385,1266.594087871218
2293,0.5749660552826252,0.7635801697930177,0.0231714800372137,0.2832705396389836,0.48795431703872,0.0237243870493498,0.0115012495703683,0.017779391578312,0.3488882283826586,0.4069722990528431,9.134120781371808e-05,1.0,0.5833268073661662,0.3569885557407399,0.2875214536167669,0.9487959001476386,0.0058740282821991,0.5433132996276611,0.02102332932239,0.0,0.8558281823133249,0.083239713361791,0.0256182747695214,0.256662902595215,0.1981251913543422,0.04235495654717,0.0348148993396503,0.4879708749219638,0.1170773946070202,O=C1N=C(c2ccccc2)C2C(=O)NC(c3ccccc3)=C12,3,1.6639041819999998,6250.999996805721
2294,0.4423049208063927,0.7145583259217557,0.0104119242265286,0.3071677817370392,0.3392141055306537,0.0235816948864559,0.0095585413440775,0.013284044807376,0.3490399603302237,0.4118691705017936,0.0379892600421372,1.0,0.5152304521268286,0.3586888434162013,0.1556474179047399,0.9570286067650052,0.0,0.4092219551917226,0.0094466694204486,0.0265811120099755,0.856516411416887,0.0051802694592421,0.0118765698196272,0.0683662632514844,0.0072535438822354,0.0157079205457417,0.0348405947457267,0.4879505347467919,0.0,COC(=O)C=C1CCCC1,2,1.6200945430000002,3361.999997988512
2295,0.4424157878279058,0.7426197183940363,0.0239276311882657,0.2854467711160922,0.373538261990651,0.0473060819358058,0.0089782080676075,0.0177892484344911,0.3472451048464327,0.4412530816454265,0.0205244918101572,1.0,0.5930690893729846,0.3590319812775773,0.2287010080165092,0.9585141832903328,0.0232798059404961,0.4397376105034677,0.0217093802194644,0.0265811120099755,0.8567406805662992,0.0174717961865183,0.0239068823367666,0.0362075879796958,0.0800105242442989,0.0037023923787444,0.0348496359513395,0.4879016792745945,0.0,CC(=O)C1C(=O)C=C(C)OC1=O,2,2.178806515,1114.000000569262
2296,0.5740473607588548,0.7515948261047471,0.0049367564678635,0.2854749694149485,0.5028495438493301,0.011719501361781,0.0116439816465818,0.0138657597339222,0.3527240448195668,0.3414445935620729,0.0184810815636996,1.0,0.4917555949084777,0.3568942753555455,0.2255015080561948,0.948321914109252,0.0,0.3750951399495408,0.0044790862233077,0.0535126528546587,0.8535880674352242,0.0348199855094867,0.0139642168355336,0.3458332772808425,0.0894159678076787,0.0262233651809954,0.0347571990045199,0.4882211544732987,0.0599581101231932,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1,2,2.49888372,999.999999677468
2297,0.5747332141755466,0.7581311500998148,0.0314218412874364,0.3143669490138884,0.3737337232376827,0.0252681807945478,0.0102050639370168,0.0154250290473288,0.3524439399782589,0.357923923035844,0.0297143006437321,1.0,0.6335518595653682,0.3578637502095294,0.1703984939280895,0.9531946689289302,0.0,0.5369872253556485,0.0285088270684793,0.1044189024327044,0.715323647911039,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.034744590686626,0.4882607991698943,0.1938386384825494,Cc1ncc(CO)c(CN)c1O,3,1.3507544,7499.9999982363515
2298,0.5798353010345034,0.7042646049049442,0.011651061976682,0.2877418661697619,0.2393144360165433,0.0,0.0060793060284565,0.006170181927118,0.3418121131005232,0.26394999828838,0.0389142321660431,1.0,0.5734579813760039,0.3617219317151498,0.107887967298992,0.9720354124633622,0.0,0.5823120243060784,0.0105709308381674,0.0,0.8585603097265869,0.0,0.0116278969113353,0.0129087470659252,0.1284971402685741,0.0,0.0348997446774719,0.4858984920380791,0.1894812671319534,CCC(C)N=O,2,1.971644888,930.0000002329281
2299,0.5743339613409597,0.9404368087165336,0.0270432906431243,0.029399872004819,0.432354063092917,0.0556382470856115,0.1358086959122718,0.0513602241187384,0.3514245378363351,0.4910960680724688,0.0205244918101572,0.6713249100021175,0.6835789451610439,0.3637467131520907,0.1292745557746745,0.8695524116660885,0.0153781056260462,0.5509195792338031,0.031583484492017,0.0,0.8550905727289599,0.0,0.0590755237459333,,,0.0,0.1650964929944607,0.4880534875149125,0.1463922636395943,CCOP(=O)(OP(=O)(OCC)N(C)C)N(C)C,0,4.366303935,12.400000014073427
2300,0.5754872981078634,0.7638457485040407,0.010206061085928,0.1190619272530857,0.3772932041574739,0.0,0.1356417045194574,0.0089048676976804,0.3543529591954777,0.4001660455906977,9.134120781371808e-05,1.0,0.7746009468308658,0.3573564600076139,0.5121083327736633,0.8512078628900698,0.0,0.5887885182029947,0.0194033871518111,0.0,0.7158120540489786,0.0407029010505647,0.0377362253229824,0.0392661070671372,0.088255949006193,0.0172555926999156,0.2040193855071166,0.5354506488812438,0.2109362528192502,Clc1cc(Cl)c2nsnc2c1Cl,2,2.169815889,1620.0000007452695
2301,0.5744902918078953,0.9356469150290032,0.0,0.2534540798648875,0.4968315298975101,0.011091493833384,0.011494465607397,0.024442393274979,0.3524658694710764,0.3580791711878874,0.0782963421855484,1.0,0.4215778283852789,0.3569933268766974,0.1478896621516214,0.948811799450986,0.0,0.5279956633694383,0.0,0.024338748829441,0.5770812815581784,0.0145902112202397,0.0075478247464442,0.2323798034304529,0.0628104440521866,0.0130272794573251,0.0175456407716258,0.535478009542915,0.059197410682023,CC[N+](CC)(CC)Cc1ccc(C(C)C(C)c2ccccc2)cc1,2,2.1728010330000003,2179.999998047748
2302,0.5955294547867644,0.7564208462902174,0.0169639145667966,0.1157144307903172,0.3911514550919035,0.0118621935246749,0.135772382281947,0.0212486749682174,0.3490554850433549,0.3846504771024991,9.134120781371808e-05,1.0,0.7629751460720374,0.3572131950137908,0.3238870043988454,0.8479397557300358,0.0,0.5457121668504596,0.0346222230204198,0.024338748829441,0.8556411364520802,0.0290059846119202,0.032232911989121,0.0716843065406138,0.0575264994862477,0.0195955578484368,0.1745186180078089,0.4880211364087581,0.1952167879949546,CSC(=O)c1cccc2nnsc12,2,1.669495151,4501.000003205926
2303,0.5756025587964,0.7120867174546834,0.011651061976682,0.3069041985546995,0.3204701572930655,0.0118621935246749,0.0658590202203474,0.0116826281417069,0.3491375792166652,0.3484225687787792,9.134120781371808e-05,1.0,0.7372779596916988,0.3582679708233591,0.3171933364674852,0.9550420577015992,0.0,0.5333744625860132,0.0105709308381674,0.0515200627585788,0.8556402167009886,0.0125062767852494,0.0178187848639148,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040021998044318,0.4880211755454851,0.1307951162251445,O=C1C=CC(=NCl)C=C1,1,3.15093135,100.00000002619025
2304,0.9960904332444572,0.7522514479484442,0.0347196104435954,0.0568304729618362,0.5134582320294989,0.0681471951512777,0.1356889053868258,0.0363186104703806,0.3524347467267403,0.5411138177931106,0.0264485182166823,1.0,0.7710971886797082,0.3574151933138607,0.2335027650773316,0.8488190104159029,0.0231125214496344,0.2662525883580556,0.0315008710332069,0.0801874499424652,0.9956797031285144,0.0525354351893611,0.0642321776341615,0.1663003491967326,0.1021653664011263,0.0288979067535209,0.1745082577073393,0.413223788103213,0.149016557018613,COc1ccnc(C[S+]([O-])C2Nc3ccc(OC(F)F)cc3N2)c1OC,2,2.712582093,747.0000008182412
2305,0.4422716140318596,0.7284314936233915,0.0104119242265286,0.2918536945305268,0.3718093961342937,0.0235816948864559,0.0109463167965516,0.0060968568336358,0.3473449403405992,0.392286263974992,0.0295314241124171,1.0,0.5163339811206057,0.3572420772990827,0.1900615128184775,0.950018091735166,0.0,0.4165117110518022,0.0094466694204486,0.0302896683678868,0.856546659366076,0.0051802694592421,0.0120544209783989,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.0348393006410201,0.4879543622087209,0.0,CC(=O)OC(C)c1ccccc1,3,1.340322469,7499.999998431811
2306,0.5751867023758346,0.7438529233031513,0.0150675983293414,0.2980376129637299,0.3771258983064253,0.0109284999221816,0.0660272177490097,0.0122251909210385,0.3526837062196393,0.4034250242298108,9.134120781371808e-05,1.0,0.7190495051444741,0.3573878600566881,0.2719444421236439,0.9506047891021407,0.0,0.4120546758148382,0.0136707314882994,0.0528046536116364,0.8557389772582266,0.0407948666504339,0.0257714477704816,0.0832281087273516,0.0406773778846502,0.0134553354363232,0.2040017830788483,0.4880124688457155,0.2054271713829777,CNc1nc2cc(Cl)ccc2o1,2,2.261524556,1000.000001088365
2307,0.995656565631166,0.9599272345939454,0.0306854846691343,0.2359706715782379,0.5584565607345149,0.0700306279566051,0.0660248899136598,0.0409719347262379,0.3488568028789099,0.3958447028088685,0.1144341046022268,1.0,0.5853204493935952,0.3575752609067021,0.1933729111590053,0.951577234384967,0.0510897689421075,0.4232891572962342,0.0278407356189723,0.1553364084170186,0.9951933288277066,0.1070600479184813,0.0418285644543455,0.2729000259125053,0.1044780341832055,0.0732760544735952,0.204001790470963,0.413259453207904,0.0,CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C,3,1.902173383,5999.999998146775
2308,0.5749614784833808,0.7153326657595581,0.011651061976682,0.298076377363664,0.3394070854642911,0.0118621935246749,0.0660271877024391,0.0062086952830543,0.3413747410801623,0.3675034092124281,9.134120781371808e-05,1.0,0.7139957427097068,0.3574476403237915,0.3351521379247786,0.9509278203969213,0.0,0.5645459123920766,0.0105709308381674,0.0219728006738215,0.8556950792369722,0.0125062767852494,0.0180408316862045,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.2040017822827612,0.4880190414872716,0.1222655660045581,O=C=Nc1cccc(Cl)c1,2,1.563051438,4199.999998592183
2309,0.6089621805267209,0.7692562034315251,0.0544270472495496,0.3096201400485366,0.5520128457494282,0.0,0.0119546800018023,0.0407063917541088,0.3488176067938843,0.4674632151169637,0.038731355634728,1.0,0.6435520886604383,0.356530247731893,0.248248548419594,0.9465552899451394,0.0,0.5077067199001208,0.0493812970313032,0.1016765843802512,0.8558735546175678,0.0660746732704561,0.066333744721192,0.3431177404108804,0.1612014451638662,0.0254922727997105,0.034815405085704,0.4879690467347098,0.3202990856338372,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2[nH][nH]c(=O)n12,1,3.154784974,300.0000001730376
2310,0.4422611106470064,0.5063098201342278,0.0104119242265286,0.3432453442915663,0.2363822512865371,0.0235816948864559,0.0082053006051608,0.013284044807376,0.3415462183338384,0.4765259812134661,9.134120781371808e-05,1.0,0.5686047385017109,0.3596990213341342,0.166891816810858,0.9620187155828808,0.0,0.4159843539116854,0.0094466694204486,0.0,0.8552736693132207,0.0,0.0119094021417303,0.0614740760161232,0.0072535438822354,0.0,0.0348391318050368,0.4879545044630896,0.0,C=CCOC=O,1,2.841531023,123.99999990167329
2311,0.5732478814635524,0.9409857866382147,0.0398345177062095,0.0322156480044743,0.4272115703653074,0.0447245990415352,0.1359166135302504,0.0183364193511609,0.3457592346702617,0.4521324965492588,0.0073150520623366,1.0,0.7224374636548666,0.3559513565322955,0.26610927057703,0.8461935808515232,0.0100431069485116,0.5653505640169492,0.0391515956969163,0.0749832382540786,0.8550256522138311,0.0278978784797834,0.0357548080569261,0.1625330742254646,0.0668855020008918,0.0097704595929938,0.1745516905567656,0.4879444007230998,0.0691967502705511,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,3,1.37881215,10000.999991312232
2312,0.3458629949510388,0.7477557522582179,0.0,0.2848225408965634,0.269368765127937,0.0,0.0663177064821984,6.257541731269304e-05,0.3418075801103514,0.3373999468147281,9.134120781371808e-05,1.0,0.6121723106584304,0.3587454777008817,0.381957397412493,0.956788258419161,0.0,0.664706496877284,0.0,0.0,0.5981503220251071,0.0,0.0167645514055669,0.0182557251738753,0.0145070877644708,0.0,0.2040224951998482,0.7880369189464926,0.0,C=CC(Cl)=C(Cl)Cl,2,2.364570307,679.9999995471051
2313,0.5731504977459825,0.9376366425000876,0.0207129990696569,0.0243937174567753,0.2946231170265869,0.02248664393561,0.1391589203950924,0.0130652370409071,0.3503790058383729,0.4153069901409566,0.0103079165089854,0.87390590809628,0.7595453574340922,0.3637467160089669,0.1500040898307627,0.8417175813925136,0.0066715834648809,0.5409557849643473,0.031403890016343,0.0,0.854155029623225,0.0,0.0306308855790856,0.0983119744199648,0.0316580526978606,0.0,0.1745780111893846,0.4881489378781735,0.1320989554723939,CCOP(N)(=O)SC,0,4.491806968,4.999999995077056
2314,0.5738324910753627,0.7522618829629025,0.0347037748173954,0.3262148844031595,0.4349397988698967,0.0480779788084048,0.0112137534229017,0.0246682042131817,0.3472411857158516,0.4685154576975875,0.0205244918101572,1.0,0.6564691863544585,0.3569854596507404,0.1965246985807882,0.9487828915035944,0.0120961246183141,0.4619808040759076,0.031486503475153,0.0308318529378149,0.8566734615652195,0.0166750357136659,0.0363653891096482,0.075946877224519,0.081675796658344,0.0045344860777466,0.0348572461336939,0.487862820148652,0.1404497803271551,CNC(=O)Oc1cc(C)c(NC(=O)O)c(C)c1,1,3.5257618,71.00000007193991
2315,0.5740532469953601,0.9378601394679036,0.0153486806943922,0.0157230949868994,0.4507197008065067,0.0342466541008474,0.1437062436788896,0.0433923630983054,0.3415600831135746,0.3783487510011896,0.0205244918101572,0.890225570922941,0.68220803576676,0.3596794355215855,0.1744713527399581,0.8235004674136487,0.0056513233957859,0.5044382729408434,0.0380632531743323,0.0572634389105794,0.855676681724514,0.0,0.0458219397844585,0.0341938094445312,,0.0,0.1749161551872222,0.4880021944883482,0.0709517220403079,C=CCN(CC=C)C(=O)CSP(=S)(OCC)OCC,0,3.828525635,48.0000000445191
2316,0.1378282066740481,0.7110508181875773,0.0,0.3560433398458459,0.3327143809122252,0.0,0.0106149044075132,6.257541731269304e-05,0.3523128843267162,0.2641944709499004,0.0409576424125007,1.0,0.374577300826533,0.3576039254550464,0.1312192054314444,0.9517947505316924,0.0,0.5970348964725769,0.0,0.0,0.5758505234355151,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0026253527994931,0.7863857853916973,0.0,CC=C(C)C=CC=C(C)C,2,1.855544659,1899.999997909343
2317,0.442268986304321,0.7078244358229863,0.0104119242265286,0.3161449518494426,0.3138858754230305,0.0235816948864559,0.0059691056938996,0.0127756549743119,0.3491255239598264,0.3894661912576378,0.0489479309358998,1.0,0.4928210976876827,0.3618629837814224,0.1117964503739083,0.9724216672036416,0.0,0.4102340146370143,0.0094466694204486,0.0280895348853616,0.8565171842040735,0.0,0.0122074092251449,0.0277427029091172,0.0048356959214902,0.0,0.0348392532334162,0.4879544108531124,0.0,CCCOC(=O)CCC,3,1.114524192,10001.00000124517
2318,0.4422702041950102,0.936648487975001,0.0104119242265286,0.202002363576414,0.3959294678755323,0.0235816948864559,0.209410361270881,0.019313102142287,0.349077914220557,0.4090155842285485,0.049016149398348,1.0,0.6773267710175536,0.3608513829996954,0.2624881400843779,0.9665435027758644,0.0064191036720972,0.4157960443653692,0.0094466694204486,0.0,0.8565236132937044,0.0,0.0347010420666486,0.0193631205988878,0.0345428495674741,0.0,0.5909250719614378,0.48795436485198,0.0,CCC(Br)(CC)C(=O)OCC(Br)(Br)Br,2,2.264627069,2500.0000011449993
2319,0.4422694044610369,0.7078127092388229,0.0104119242265286,0.2922423364496608,0.2677615743295912,0.0235816948864559,0.0660243046548504,0.0187196624934976,0.3490301966068271,0.4142888208555134,0.0103079165089854,1.0,0.6583267817980005,0.3637352545072462,0.1798384083770821,0.9811227921891902,0.0,0.4111855995998005,0.0094466694204486,0.0,0.8565169948974473,0.0,0.0175759257676308,0.0182557251738753,0.0048356959214902,0.0,0.2040017801996878,0.4879544447087715,0.0,CCOC(=O)CCl,1,2.800515129,194.0000002046045
2320,0.5769656556729637,0.7108097220881717,0.0094182386824758,0.3027673948480583,0.3500410104895065,0.0,0.0094824924971556,6.257541731269304e-05,0.3252505949568041,0.3205229990761094,0.0678968903530615,1.0,0.4439570207137334,0.3585304990845421,0.1286501975780391,0.9564800209975494,0.0,0.5109290183451377,0.0085451051525655,0.0265811120099755,0.7230444809429437,0.0,0.0056569531482101,0.0413001809017478,0.0717387012358108,0.0,0.0177823950866556,0.5348788051941468,0.0968014898856252,CCCCCC/C(C)=C\C#N,2,1.944,1720.695398626514
2321,0.5749355465075909,0.5224580162664713,0.0048932084958134,0.2862971043394917,0.2363822512865371,0.0,0.1358646479649538,0.0118960141553497,0.3412537278714761,0.2851637606592931,9.134120781371808e-05,1.0,0.6533954572962782,0.3596914779378905,0.2406661964513779,0.8452938146434125,0.0,0.5382154508768869,0.0159659488874122,0.0,0.7164205813802946,0.0,0.0119094021417303,0.1109708116364688,0.0145070877644708,0.0,0.1745121536682878,0.5353707455414471,0.1970257000482219,C=CCN=C=S,1,2.642219319,226.0000002034004
2322,0.4423042473544554,0.7078018169771633,0.0104119242265286,0.2273816265000531,0.2393144360165433,0.0235816948864559,0.2091793508238312,0.0186721526948241,0.348939431101894,0.4067816386784218,9.134120781371808e-05,1.0,0.6975044420971118,0.3638915538399684,0.2205774087409535,0.9804456665602044,0.0,0.4064159594794183,0.0094466694204486,0.0,0.8565138736559343,0.0,0.0172466142091056,0.0129087470659252,0.0391923478606474,0.0,0.5908965413089207,0.4879506025896841,0.0,COC(=O)CBr,1,2.9415824130000003,175.00000007349516
2323,0.4422124964397944,0.9378619186970948,0.0140659949721886,0.0244237959225044,0.3996363839541014,0.0336788742236962,0.1391440057335479,0.014436951364793,0.3513630714706665,0.4630117320136153,0.0073150520623366,0.8607408565176617,0.7804197323377456,0.3574705858366002,0.2565944304442151,0.841914004238595,0.0067472271147498,0.5390776490254239,0.0253731075232125,0.1055966260229412,0.8545914422298854,0.0125062767852494,0.0379585363685091,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017879291158,0.488120463855913,0.0,COP(=O)(OC)Sc1ccc(Cl)cc1,1,3.402534773,99.99999997963542
2324,0.4424357851491636,0.7474787607926145,0.0324867871493893,0.286896226869488,0.5265650216862634,0.0715169815319668,0.0115785953080059,0.0438203573478798,0.348885318788942,0.4031721084390055,0.038731355634728,1.0,0.5453047317020261,0.3569533117013662,0.2084874257419698,0.9485846424706362,0.0117990747112911,0.4124500744191496,0.029475045347605,0.0524282837148027,0.8566316254397669,0.0283974843189627,0.0375546799034008,0.3020466129395075,0.163322320358089,0.0104719470304945,0.0348527882801569,0.4879044943497379,0.0,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)OCCOCCO)ccc1O2,1,3.244370897,219.00000018044173
2325,0.4394264094987972,0.935202481929956,0.008008867950672,0.2663870055177122,0.4180844812990308,0.0126340903972739,0.0099364795875185,0.0108867060429725,0.3418097472982638,0.2700195132981063,0.0871203979564932,1.0,0.4236643604650539,0.3583404299112058,0.1219957366230881,0.9553959804655312,0.0055595223406923,0.6043920036197108,0.0072663924857671,0.0,0.7121629491895272,0.0,0.0056552935504084,0.0640185768731545,0.0036267719411177,0.0,0.0347353808812827,0.4883122290681451,0.0,C=CC(C)(O)CCC=C(C)CCC=C(C)C,3,1.620597405,5327.000003926934
2326,0.5771601543038798,0.7250660031869921,0.0201191630871553,0.1194659146364743,0.3678374097871535,0.0,0.1356843544386727,0.0370031470242244,0.3250770614240547,0.3231871097180058,0.0090066018551187,1.0,0.670623729402721,0.3626619703503421,0.2137628676534025,0.8492907016923411,0.0,0.528913773006144,0.0364289434456995,0.0767662601210404,0.723239967320086,0.0,0.0308648499939792,0.0298114743736508,0.0841173820100242,0.0,0.1745105771244723,0.5348320823465436,0.2827137554358034,CN(C)C(CSC#N)CSC#N,1,3.390073069,82.0000000644576
2327,0.5740465789346245,0.7544701705210902,0.0132425424097864,0.3238717939078662,0.4378259214415836,0.0109284999221816,0.0117488991946748,0.0132945681030514,0.3490224041012726,0.4570782067894612,0.0307410671113289,1.0,0.5522480377342038,0.3565268894574996,0.1899362402711699,0.9464066101482792,0.0,0.4057833172539096,0.0120148704225857,0.1587855594766243,0.858015401121642,0.0278117339610775,0.0197480231002914,0.1482705749547967,0.0668855020008918,0.0084423393700178,0.0348835324522121,0.4877829079287047,0.0787538954118001,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,2,1.925782138,2743.9999969251176
2328,0.5760202399977252,0.7453891001363336,0.017826956194699,0.1184676951107057,0.455724609929612,0.0118621935246749,0.1356452018463756,0.0312805861787914,0.3491060546829329,0.3734516367751264,0.0282712311306783,1.0,0.6340200235995872,0.3572513476249749,0.2106540256722315,0.8493909096909015,0.0,0.4635228517991271,0.0252617589482947,0.1366992107813577,0.8556520379232104,0.025602933929826,0.0327750003570989,0.1170776642512013,0.0465509838507801,0.0098936204627202,0.1745016979561894,0.4880207086045698,0.1993413075088164,CC1=NC(SCc2ccccc2N(C)C)=NC(=O)C1,2,2.059716423,2399.9999980100115
2329,0.4399133037341141,0.935644413341598,0.00365407074566,0.252963195497873,0.3028510335937628,0.011719501361781,0.066024381085159,0.0193641792178506,0.3524658694710768,0.2898329447717887,0.0197823962175663,1.0,0.5567766273871486,0.3604802297962257,0.1471460036510835,0.965661630573646,0.0,0.4934155666702315,0.0033153140209407,0.0494128546500534,0.8532406600828454,0.0155408083777263,0.0121652932097559,0.0466574788514509,0.0479013483916122,0.0446262054154015,0.2040017804981165,0.4882404103597837,0.0,CCC1(CCl)COC1,2,2.373189563,570.0000001600803
2330,0.6044316341245095,0.9378615426905964,0.0262237969872721,0.0157232480186139,0.4737678852073717,0.0223844605761725,0.143706256615796,0.028577250414587,0.3490791028391968,0.4369114407707515,0.0291962032545843,0.8882789772693622,0.7816872194705878,0.3568792930443786,0.2343667826489874,0.8235013767974947,0.0056513233957859,0.5102243898648064,0.0479301736678579,0.0,0.855715388282226,0.0246544855634867,0.0599524695501048,0.0862088257521632,0.0345428495674741,0.0084794420240837,0.1749161575248797,0.4880011927046185,0.1887446261339444,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,0,4.69320669,6.999999995578168
2331,0.4421568736575263,0.9378651181368812,0.0140659949721886,0.0244086394194816,0.4447776568906214,0.0336788742236962,0.2091795691362387,0.0125568472078431,0.3516079169031736,0.4992988396980775,0.029998971518738,0.8544134759854389,0.7681828775045142,0.3574594786901953,0.2425290126441011,0.841962658900162,0.0067472271147498,0.4570554352041525,0.0253731075232125,0.0447343984645086,0.8547018647701956,0.0161929921688284,0.044909662290218,0.0798108023670371,0.0239506741958061,0.0052359735152472,0.5908965431336284,0.4881261010280755,0.0,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,1,2.8804836110000003,492.00000031635363
2332,0.5755104208255835,0.9415580313329612,0.0469882618420792,0.0315058700824086,0.5134124536399957,0.0416530451411508,0.1359686867219104,0.0287960398959953,0.3454489180801248,0.4428864823350129,0.0230275978299715,1.0,0.813082954743202,0.3572763844032607,0.2902374791650131,0.8462979870423847,0.0247571351554202,0.5447463375578838,0.0577396239291678,0.0251673370741379,0.855332875842988,0.0369978656972867,0.0693983436880779,0.1572373639928848,0.0665472013401206,0.0189667050325011,0.2040017956796571,0.4878883162163583,0.139550691094376,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,3,1.635431467,10000.000011070164
2333,0.5741045027783456,0.935645377857123,0.02182149290366,0.2576401273978578,0.3582530232475697,0.0118621935246749,0.0077483079845257,0.0117585555306591,0.3473377507897409,0.3916838012548914,0.065853480106604,1.0,0.5539551042093449,0.3608635962896772,0.1196432256528296,0.967848802665386,0.0,0.5830318562553176,0.0197984949982938,0.0242314524902392,0.855644173994677,0.0177511546335209,0.0177700114079857,0.0191759702074831,0.0239506741958061,0.0328416533618636,0.0348052353804517,0.4880204084694324,0.2076931597200769,CCC1(NC(N)=O)CCCC1,2,2.216038048,949.9999991821905
2334,0.5740449013014952,0.7568503781746198,0.0190027514400522,0.3071677817370395,0.4819973254609581,0.047020697610018,0.010997985634725,0.0522715696131,0.3491187585939168,0.406728532678479,0.0379892600421372,1.0,0.5595048250491095,0.3572005637866565,0.161864024162674,0.9496806247399536,0.0,0.3753473828188582,0.0172410696646971,0.0811672995092941,0.8556937112172613,0.0195248289056211,0.032097619577363,0.141144944399016,0.0800105242442989,0.0217416509065498,0.0348129027068944,0.4879982315346827,0.061805444635248,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,1,2.8749058780000003,410.00000020951785
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2367,0.5813350003510409,0.7719453130178585,0.0201745877788554,0.3002990777613345,0.430081157108343,0.0109533449808638,0.0107441391481294,0.0048444737368375,0.3491315915515044,0.4860003727782398,0.0379892600421372,1.0,0.6202473878658852,0.3573534551618609,0.2272867886340183,0.950801350619601,0.0,0.0539383415417363,0.0183042689606867,0.0760956356392165,0.9954822005333404,0.03264006364657,0.0264017577755306,0.1526194937613612,0.0479013483916122,0.0226912654040957,0.0349014502967995,0.4858831245972331,0.1699193080316403,O=[n+]1c2c(n([O-])c3ccccc31)CCCC2,2,2.2026763430000003,1356.0000004983951
2368,0.4413991258876639,0.7110674390876572,0.0067578534808685,0.3133286504123572,0.3938450827175018,0.0118621935246749,0.0098753848227403,0.0059087712177403,0.3472865343091418,0.289347849393014,0.0788555612468242,1.0,0.4319426068599462,0.3583459965860577,0.1265334550361138,0.9554230857095246,0.0,0.5191641472814408,0.0061313553995079,0.0280895348853616,0.8556368960067173,0.0,0.0056160026405267,0.0861409645211811,0.0086357123918685,0.0,0.0348050574320128,0.4880211607235217,0.0,CC(=O)CCC=C(C)CCC=C(C)C,3,1.47976206,6437.999993103712
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2427,0.5780646451950886,0.7520280579792792,0.0162631881074447,0.2937854403477394,0.4472141208406365,0.0,0.0660692494544169,0.0046793881286322,0.3252487581837619,0.3818935666132395,0.0097486974477096,1.0,0.6493562355770981,0.3572675835221598,0.3120366328309416,0.949856229899952,0.0,0.4593515616050743,0.0147554821213699,0.0953940354956168,0.7254395292019845,0.0265535310873126,0.0314997486286224,0.1538160034848929,0.0406773778846502,0.0106436637087767,0.2040105766240281,0.5347430188532765,0.2062146725726414,N#CN=c1ccccn1Cc1c(Cl)cccc1Cl,1,2.745296569,499.99999979044225
2428,0.4394278474726918,0.7453800871685471,0.008008867950672,0.2883732247251806,0.3574748821040364,0.0126340903972739,0.0112408467469797,0.0052246875684245,0.3528866291083237,0.3310475157176402,0.0394734512273189,1.0,0.460981492267459,0.3569923285940347,0.1594635129772204,0.9487618936925456,0.0,0.6023452492625522,0.0072663924857671,0.0,0.7122065345646426,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.0347353902295372,0.4883122257400969,0.0,Cc1ccc(C(C)C)c(O)c1,2,2.185504573,979.9999999963937
2429,0.5771401270584497,0.5249481157454366,0.0188364773649517,0.3197924793686386,0.2904098105702824,0.0,0.0087596327595843,6.257541731269304e-05,0.3250733988605069,0.3220297146318925,0.0190403006249754,1.0,0.564578426954179,0.3591594255856769,0.2302925118773599,0.959630472094096,0.0,0.5005835503649476,0.017090210305131,0.0546706468953372,0.7232557534572833,0.0,0.0113226712470995,,0.0145070877644708,0.0,0.017793831978529,0.5348319084839075,0.2664103270870908,N#CC=CCCC#N,1,2.446046383,380.0000002952986
2430,0.4401142151019559,0.7399247013551876,0.00730814149132,0.296286431357759,0.3991267845129463,0.023439002723562,0.0660690246547937,0.020098969839341,0.3526356385048596,0.3609194081620242,0.0103079165089854,1.0,0.6290768411273027,0.3574575646192288,0.2259944775836909,0.9507420235483108,0.0,0.3848898575222403,0.0066306280418814,0.0508763043567474,0.8536681204767234,0.0161929921688284,0.0248328998000504,0.0902137876062433,0.0239506741958061,0.0052359735152472,0.2040105736462266,0.4881890290950599,0.0,CCOCCOc1ccc(Cl)cc1Cl,2,2.222051989,1409.9999994552277
2431,0.5749476141258436,0.7400521727037629,0.0318731566341376,0.2695864632279652,0.4648795141961526,0.0604266848798909,0.0106969490130519,0.0488512371147396,0.3526351252936388,0.4384793246301433,0.0377962608220861,1.0,0.6045823024573602,0.3574500583938929,0.1806478078235754,0.9509614528054428,0.0181561160679105,0.3858785102130947,0.0289183024730159,0.0286317194552897,0.8540354233061221,0.0222733964948232,0.0385247132218552,0.1430884219152711,0.0507696226110355,0.0097483738157399,0.0347972128364383,0.4881472723178287,0.0610504830812313,CCC/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.273090824,1500.0000000117843
2432,0.5750243041407546,0.7502826844814511,0.0326372255982897,0.2788686717024942,0.5561052368558121,0.0480779788084048,0.0112177295525689,0.0607172284699399,0.3488978120551061,0.3724241648717459,0.0665955756991949,1.0,0.5811971380068534,0.3572196994101315,0.1958992808208985,0.949964138395336,0.0,0.3798972697473727,0.0296115371491172,0.2480151647060539,0.8558599439769854,0.0418900404896709,0.0457202567340288,0.3521048933886098,0.0740746428475092,0.0322252055918894,0.034820585206361,0.4879708767216751,0.1222053235006726,C/C(O)=N/CCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,2,2.108710924,3499.999997702283
2433,0.577167799251453,0.765289896881101,0.0239395079079158,0.2961637860149931,0.4483750098718407,0.0,0.0660665706074812,0.0051008047451051,0.3251945671558657,0.3942151431606164,9.134120781371808e-05,1.0,0.6365667374311804,0.3567787449096604,0.3910263323176093,0.9478137864847188,0.0,0.5138336940157477,0.0217201558880048,0.024338748829441,0.7233658773943245,0.0210977210881834,0.0299585061557103,0.180818952252414,0.1230345725155868,0.01002312375419,0.204010576761467,0.5348319085302972,0.1902303654024005,N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1,3,1.562863616,7500.000004140027
2434,0.4416493013770513,0.9354304074621376,0.0156139274332429,0.2614952823398987,0.4473853600534497,0.0345101948086376,0.0093979736168522,0.0115707896922883,0.3491123835237439,0.3579170614248274,0.0859107549575813,1.0,0.5008531851771104,0.3587609592736726,0.1568399476148902,0.9574362810592296,0.0,0.3679965978372591,0.0141664122411594,0.0805178186001643,0.8556876358099654,0.0365373314823742,0.0192090302692955,0.1219615046886544,0.0252452654658065,0.0332436904557763,0.0348189116418489,0.487968031988349,0.0,CC(C)CC(=O)CC1(C)CCC(c2ccoc2)O1,1,2.854458734,349.9999999148831
2435,0.5956429607832525,0.9378597369426044,0.029474059264831,0.02440904245888,0.4231843579898587,0.0446073741458779,0.1391437906148688,0.0237285340287586,0.3516284800478015,0.4595289903818425,0.0392299020244409,0.8588169041880886,0.7665024871475483,0.3634894973643305,0.1853614982243851,0.8419627399096571,0.0067472271147498,0.4131785209995158,0.0393527415096711,0.0302896683678868,0.8558182387070704,0.0125062767852494,0.0527769802577555,0.0197163166511057,0.0072535438822354,0.0075844549636417,0.1745771087399765,0.4879692662672804,0.1559517850324232,CCOP(=O)(OCC)SCc1nnc(C)o1,0,4.897,3.3752371815144397
2436,0.4399890124820005,0.7042495521612471,0.00730814149132,0.0488245089701778,0.2924617834393019,0.0219008117552745,0.6409576456734656,0.0221072645758503,0.3524258177424204,0.5174627827364159,0.0205244918101572,1.0,0.6697800034627912,0.3637467119760789,0.177921294923156,0.4913147445026483,0.0085298356307884,0.4848423080810309,0.0066306280418814,0.0578070073658518,0.8535343369331904,0.0,0.025176834473196,,0.1578272880352551,0.0,0.2040115875448398,0.4882797866118589,0.0,CCO[SiH](Cl)OCC,3,1.3900627280000002,6300.000002736228
2437,0.6045511770563323,0.9413778116925676,0.0552069518399018,0.0320240692424637,0.5687338836646664,0.0641810172885227,0.1359582357246084,0.0414431176987075,0.3449565405437542,0.4570536239231154,0.0145387629168595,1.0,0.7091643682826912,0.3559211866475044,0.2975689195418441,0.8461020006894072,0.0200862138970232,0.5184194393563546,0.0561089060900486,0.0479021713721843,0.8553440078779777,0.0680096596232279,0.0696024810760006,0.3836527817432516,0.1359432690445233,0.0296645705527829,0.1745610859100518,0.4878236837962248,0.1163211620299734,O=S(=O)(O)c1ccc(C=Cc2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)c1,2,2.307537968,2499.9999986763414
2438,0.5760757399150076,0.937799156293879,0.0858647241631861,0.248555153823346,0.6531717424043629,0.1807573636589734,0.0087152174752928,0.1766560645373248,0.3489997070341449,0.4223141341846366,0.2644832032253054,1.0,0.5576257141158161,0.3599209615466222,0.1308476715162184,0.9631404020400716,0.1009974700791426,0.4161318596396854,0.0779044916578365,0.1943965993975377,0.8568041146572813,0.0347119811141444,0.1078124795366776,0.2287070711573507,0.4099544086328304,0.0130272794573251,0.0349103142066767,0.4876986480878156,0.0435494083012206,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,2,3.004,829.3838061280502
2439,0.4414402117218154,0.7399493598002375,0.0184207921772006,0.3129216141027462,0.3996697022692002,0.0362157852837298,0.0109701077662779,0.0182580713425923,0.3473159699692329,0.3811519842595429,0.0292568759261472,1.0,0.5357348881478681,0.3572221092166146,0.1834415996734432,0.9498521175644136,0.0,0.3803494425702516,0.0167130619062157,0.0280895348853616,0.8556510286212365,0.0144410045370474,0.0177763629334092,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.034808699736363,0.4880047645613568,0.0,COc1cc(CCC(C)=O)ccc1O,2,1.876696604,2580.0000012063206
2440,0.5755030632147997,0.7539443489354518,0.0096557730754765,0.1184676716657951,0.4292357402208575,0.0,0.135645182606287,0.0177179472771652,0.6251819742688345,0.3378362806594088,9.134120781371808e-05,1.0,0.5772964697071787,0.3559567026284099,0.253659233159094,0.8493948783965056,0.0,0.5412334109549759,0.0178480989924749,0.0736116930162504,0.7164366991797078,0.0272792281255062,0.0202178317407687,0.167353080529782,0.0456588129002588,0.0261837968210924,0.174501696449388,0.5353030039863367,0.1592966939221322,c1ccc2c(NC3=NCCS3)cccc2c1,1,3.659573951,50.000000050029755
2441,0.995656081040855,0.7396380530118544,0.0284130723094281,0.3440645123074023,0.3209050782801613,0.0108623524961243,0.0076191060958321,0.0101390340728975,0.3490452439227411,0.4579944435804622,9.134120781371808e-05,1.0,0.8198573499008222,0.3601319608304401,0.2475739222282599,0.9645855429053236,0.0114216469231458,0.5531146103739077,0.0257789910382356,0.0,0.9951925495232746,0.0179449798006093,0.0304697531665153,0.0243960032341917,0.0239506741958061,0.0035123978125444,0.060828762575967,0.4132596589343837,0.3944661831846134,Nc1[nH]c(=O)ncc1F,3,0.934814799,14999.999987736413
2442,0.6024156325706229,0.9409696632439176,0.0564104594311051,0.0315998148983289,0.4667922970048603,0.0558148956936112,0.1359163609967472,0.0487348722032306,0.3455187898220055,0.4518644697247454,0.0264106974155358,1.0,0.7812107048112907,0.357769487104028,0.2348384544408285,0.8462574063474356,0.0331009428329254,0.488586020626636,0.054190837089851,0.1104256629305305,0.8559450852901195,0.052169954949327,0.061488212558515,0.1132554467492193,0.0770452667472256,0.0388092809157906,0.1745516920710781,0.487887940624597,0.244487091342035,CN1C2=CC(=O)C(N=NC(N)=O)C=C2CC1S(=O)(=O)O,3,1.477549547,10000.000008109018
2443,0.5741046707477129,0.9363678880106628,0.0164571745283952,0.2687765429817131,0.4786307412640634,0.0235816948864559,0.0660274366429195,0.0431133043273856,0.3490742312533036,0.3847164879136115,0.0586969588307505,1.0,0.5825514321242415,0.357460308245914,0.1577957312776686,0.9509035459040046,0.0055595223406923,0.393463389417921,0.0149314847075303,0.0506045201291112,0.8556819584657,0.0125062767852494,0.0318948803006069,0.0891372487170825,0.011514283189158,0.0060459814369954,0.2040017869365027,0.4880086055310925,0.1161455761022016,CCN(CC)CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.338281147,149.99999988848157
2444,0.5771406452049506,0.7399006005582263,0.0188364773649517,0.3395180214360662,0.340340789041227,0.0,0.0111534470086038,6.257541731269304e-05,0.3251840941044613,0.3628439173450838,9.134120781371808e-05,1.0,0.5372881108321136,0.3570153421208978,0.3318311827469301,0.9490403371617092,0.0,0.5109033495065062,0.017090210305131,0.0,0.7233422949312365,0.0103605389184842,0.0115092709535457,0.0912074114891395,0.0145070877644708,0.0060459814369954,0.0177939612910564,0.5348318962541057,0.2166406546549529,N#Cc1ccccc1C#N,1,3.0107543710000004,124.99999995958679
2445,0.575640155980589,0.9389113098053912,0.014184762168689,0.2668122059182384,0.4719244012897113,0.0126340903972739,0.066027427438715,0.0293090664417496,0.354696272433904,0.3549850275649412,0.0085390544487978,1.0,0.6182882037550533,0.3569120722491419,0.2685743036364116,0.9483824203538996,0.0056825382207575,0.506308996986758,0.0128697401267936,0.1236207666174343,0.7184081226314982,0.0937348093008138,0.0262277670379216,0.2150857734746931,0.0596824975372054,0.0427845253200288,0.2040017861187614,0.4883121135256991,0.134830799636617,OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21,1,3.1534276360000004,200.00000015273258
2446,0.4417491280795558,0.7408029969245735,0.0368415843544013,0.3266783686035456,0.5161425313740818,0.0724315705674597,0.011500008657136,0.036453567267872,0.34890644672094,0.3920763989762965,0.0095658209163945,1.0,0.5544992282606762,0.3570465404014522,0.2306669391187747,0.949000284305216,0.0,0.3798264551982544,0.0334261238124315,0.0,0.8558737163958623,0.0288820090740949,0.036008363527271,0.2757987698721236,0.0777874478039111,0.0104719470304945,0.0348290370660974,0.4879716200712222,0.0,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,2,2.265271943,1999.9999977008547
2447,0.5745477169451652,0.7348536101983851,0.0128031037827352,0.2949653866624249,0.4227808053336225,0.0118621935246749,0.0660273170011198,0.0243445769851876,0.3253447870966147,0.393010624271211,0.0192231771562905,1.0,0.641715841507988,0.3565210214005395,0.2271891652594209,0.9465133925677086,0.0,0.5217168479275807,0.0116161706865896,0.0776855870110055,0.8556557139402415,0.0125062767852494,0.0252329971094255,0.0982016478596554,0.0252452654658065,0.0060459814369954,0.204001784592914,0.4880204758824438,0.15948666017795,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,2,2.121106342,1790.9999985233017
2448,0.595630472928989,0.7154088233699297,0.0113541439854312,0.3575767695693992,0.2761059578687784,0.0,0.0085486229577187,0.0103709377474063,0.3545161663876145,0.3049879622454293,0.0205244918101572,1.0,0.5453926297511543,0.3593486031573364,0.1580780220652434,0.9605962671083766,0.0,0.5607863588026611,0.0103015391246565,0.0249095518360074,0.716701042828026,0.0103605389184842,0.0129738524974643,0.0258174941318504,0.0072535438822354,0.0140495912501776,0.0187708671660342,0.5276570786855488,0.3488695467198354,Cc1cc(C)[nH]n1,2,1.722085827,1822.9999991381658
2449,0.5959795672224277,0.936151165186346,0.0201983412181555,0.1191743837279743,0.4251311871568538,0.0118621935246749,0.1356641822460905,0.0466103951756473,0.3490270138356793,0.4161801624501499,0.0463401253038865,1.0,0.6498051797474602,0.360243122068736,0.1617524966967499,0.8490504205676656,0.0,0.5113444458149765,0.0274133007668683,0.085352973795941,0.8556662426126114,0.0352608086389102,0.0395137154705931,,0.0190096627068851,0.0108276579217164,0.1745026076232911,0.4880203198494107,0.3223922582378336,CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,0,4.208348181,14.999999998660734
2450,0.4426722842155959,0.939063018986886,0.0244779191987173,0.0296057916238657,0.4210682363085212,0.0572605691101522,0.1357858900346038,0.0204712327811161,0.3490640812789387,0.5017511224660806,0.0292568759261472,0.8283700911719243,0.7412852811472037,0.3607164511102816,0.2144545544118167,0.8681983138006887,0.0233821294435601,0.4582264230789999,0.0257322964745604,0.090296809216264,0.8566865125131916,0.0,0.0491629877883736,0.0276797269807246,0.0239506741958061,0.0,0.204014989365774,0.4878959025452691,0.0,CCCC(=O)OC(=C(Cl)Cl)P(=O)(OC)OC,2,2.424578851,1094.9999987411193
2451,0.5760955976614717,0.7109639788098399,0.0254953581820701,0.3418934841227662,0.3844529076357977,0.0,0.0111532952475802,0.012702996320326,0.3529991873976658,0.3119069946459367,9.134120781371808e-05,1.0,0.5415323110825957,0.3570789379549545,0.1860054903624829,0.9492281419270308,0.0,0.5577601981554097,0.0231317684668019,0.0,0.716434109195029,0.0063445084526332,0.0176992891971833,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0176901547431657,0.5352290847611216,0.2562740416354293,NC(N)=NCC=Cc1ccccc1,1,2.58465601,456.0000002573501
2452,0.5751609136589988,0.7698763651957587,0.0168530651833963,0.3072799147541297,0.4731271946390977,0.0473725820576526,0.0126758680456502,0.0120915713249961,0.354819822293335,0.4623655473054482,0.0192231771562905,1.0,0.5872708960027341,0.3557498727814838,0.2686380057445035,0.9428040338924408,0.0,0.4198833934235301,0.0152906736588782,0.075991706257546,0.854165582961269,0.0786955022618808,0.0271369650768052,0.2932964423994416,0.1576594515688309,0.0429103867117793,0.0347877920076894,0.4881677632842854,0.0714351365588628,Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4,1,3.471089515,89.99999998227281
2453,0.5749787009582141,0.7120847565690451,0.010206061085928,0.3301811050159399,0.3204701572930655,0.0,0.0070805884271168,0.0101390340728975,0.3526843357688706,0.3208715750350093,0.029998971518738,1.0,0.5299655822266747,0.3606150256042835,0.1696892192780546,0.967401442311472,0.0,0.51594715998159,0.0092598911657477,0.0542193706370654,0.7158315489353924,0.0125062767852494,0.0132073668018021,0.0487920064683835,0.0048356959214902,0.0036275888621972,0.0175933621489831,0.5353626872355813,0.2762268398676402,CCc1cnc(C)cn1,2,2.132725619,900.0000005399464
2454,0.4428782743794146,0.937854760665345,0.0177200657178487,0.0307421271139574,0.295765875021368,0.0448711045117825,0.1357303998265827,0.0216241393385331,0.3512769620635886,0.5239212053816578,9.134120781371808e-05,0.8553681089856708,0.6464757528202014,0.3673270289446085,0.1376326785972744,0.8698222489282853,0.007764696462892,0.5470793268517218,0.0196009410750525,0.0933109114963534,0.855017773361162,0.0,0.0310809489505804,0.0250683619342309,0.0290743092878209,0.0,0.1650821853532538,0.4881006705575913,0.0,COP(=O)(OC)OC,2,2.222081345,840.0000001503324
2455,0.5815973071341547,0.7298008496187388,0.0282270037015776,0.2987442327988043,0.4440547744245524,0.012180793724421,0.0660259545100292,0.0287713341972254,0.3472913908535992,0.5177273402501912,0.0199652727488814,1.0,0.7062456127064249,0.3583545087446634,0.2027715703747531,0.955608490106028,0.0048868076169572,0.501952194075802,0.0256101722311021,0.115204977166927,0.9952008599247152,0.0125062767852494,0.0438838561931765,0.0984525852254535,0.011514283189158,0.0046831970833925,0.2040017855619888,0.4852882713711041,0.2799424132554761,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,2,2.235239783,1575.0000008461168
2456,0.5886765044054789,0.9366236381802612,0.0871553276984896,0.2537017217036436,0.6563021633349796,0.1456350380075184,0.0128142124883471,0.13133131679117,0.3471070699084199,0.4520392852167532,0.1263910577221661,1.0,0.5985821104608959,0.3557088777757484,0.1796852619560772,0.9424537542411277,0.0881245940467481,0.4122059888677958,0.0790754476392305,0.3820506072333641,0.856836001132754,0.0893955383666069,0.1013817665064412,0.40656562100067,0.6483932703849269,0.0333261589171919,0.0348891051104524,0.4878895682240646,0.0891474864105237,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,2,2.719,1571.7194686968624
2457,0.5747600923538732,0.7573061316709028,0.0180486549614996,0.2617249352234073,0.5022688107926773,0.0243535917590549,0.0117771471715101,0.0417429495110322,0.3418335952441066,0.3668458557394626,0.0369624935745404,1.0,0.5488075416524344,0.3565116811806315,0.1918148513770934,0.9465632521232148,0.0060587090966886,0.3751513401217318,0.0163754242919487,0.1057364132893302,0.8535882418430915,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607476704944,0.4881987253669656,0.1123123311780559,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,2,2.718721285,620.0000002098174
2458,0.5756547810486363,0.728878376359747,0.0061758942180169,0.1140484180468851,0.4019438846188632,0.0,0.1358735336763912,0.0312713404665712,0.3548477918005064,0.3131043369187169,0.0095658209163945,1.0,0.5740753193163894,0.3585681121973985,0.202889897724309,0.8450317624825986,0.0,0.4729919469846403,0.01574684362709,0.1094316260878255,0.7179177448429201,0.0188507852378826,0.0204215005768221,0.081525232021895,0.0048356959214902,0.0225048475664275,0.1745125483164611,0.5352770840894193,0.1850908316113695,CN1CCCN=C1/C=C/c1cccs1,1,3.084079778,169.99999993467833
2459,0.5740533515940502,0.7272369077631926,0.0240582751044161,0.2990530019747246,0.4581703722286776,0.0371303743192227,0.0071497108797837,0.0479011137506748,0.3491177166108699,0.3312435089644723,0.1050527135947942,1.0,0.5026163879999537,0.3609886075966471,0.1058713067973349,0.9683405190427388,0.0,0.5014479223327719,0.0218279125734092,0.085352973795941,0.8556512226576287,0.0,0.0244253055147344,0.0475656198160911,0.0498921091462216,0.0,0.0348079755075878,0.4880064447563446,0.0674096015067779,CCCCCCCCCCCC(=O)N(CCO)CCO,2,2.027189484,2699.9999976054746
2460,0.5753019574884568,0.7293676936448821,0.0166867911082958,0.2805831018120874,0.4029258587928194,0.0,0.0660259141589948,0.0244404039406491,0.3545089469983365,0.3330732316485104,0.0279555612722805,1.0,0.6030173247586706,0.3586778524843484,0.1911135237490501,0.9572053682296134,0.0,0.4873008254133266,0.0151398142993121,0.0836950248833439,0.7176353238583955,0.0231113592555256,0.0258325320951948,0.1051296181680381,0.011975337097903,0.0187327883335702,0.2040017838509819,0.5353573747279098,0.2685129239399669,NC1CCN(c2cccc(Cl)n2)CC1,1,3.0469590510000004,190.00000006190592
2461,0.9956560994275344,0.7460615430924822,0.0207129990696569,0.3337755762005003,0.3730933361832912,0.0344440473825803,0.010927422914427,0.013284044807376,0.3490366359437739,0.4266298532434229,9.134120781371808e-05,1.0,0.7099739072875679,0.3572300133152153,0.2274785101992221,0.9499827092210446,0.0116991360272643,0.4099506397309359,0.0187927659345198,0.024880933399369,0.9951922085628372,0.0154168328399009,0.02362852595008,0.086088332830788,0.0479013483916122,0.0052359735152472,0.060828767018072,0.4132596432046367,0.0919289890397106,COC(=O)c1cc(F)ccc1N,2,1.7887942490000002,2751.0000006300997
2462,0.5769657165640216,0.7112562781813221,0.0094182386824758,0.3142495457701015,0.366110638538083,0.0,0.0098345671948174,6.257541731269304e-05,0.3252487953163484,0.3208483441106617,0.0591645062370716,1.0,0.4480119519590591,0.3583502786782112,0.1438214513467133,0.9555097093940772,0.0,0.5109366008584849,0.0085451051525655,0.0265811120099755,0.7230447736087561,0.0,0.0056569945488604,0.0714408628220744,0.0036267719411177,0.0,0.0177824022095411,0.5348787965499661,0.0887353484704625,CCC(C)=CCCC(C)=CC#N,2,1.797917085,2599.9999977421635
2463,0.5732471607377418,0.7301463332564537,0.0170589283239969,0.3456519869198954,0.3397011527746409,0.0118621935246749,0.0109631659352115,0.0059087712177403,0.3473598246578401,0.3342100446960805,0.0103079165089854,1.0,0.5779876282767465,0.3572089558126284,0.2048834598401712,0.9498755794028172,0.0,0.5265649628377485,0.0154774519135791,0.0492196822288101,0.85564148033337,0.0115556796277628,0.0114953027185091,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0348050514414409,0.4880211463275609,0.109785964037454,CC(=O)c1cccc(N)c1,2,1.859025855,1870.0000011457457
2464,0.57695684827476,0.9419723601735812,0.067677507472436,0.0304559157963826,0.5437795874587296,0.0769542413893878,0.1359904588091421,0.0629313228656167,0.3462991283278734,0.4712219402258137,0.0251403970326668,1.0,0.7865298323315353,0.3586569285484827,0.2463481309660145,0.8450254480388629,0.0356770784378567,0.3930092498618532,0.067423358057506,0.0271096853185327,0.8559579682994451,0.0626523206144892,0.0976018524290713,0.1112627312754254,0.077236367292861,0.0281610550844547,0.1745591155029786,0.4878885983430772,0.2509542136809692,CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.797488211,7499.999995088237
2465,0.4422718818535807,0.7508198413816534,0.0227755893822126,0.2757879484577413,0.459919541895928,0.0371303743192227,0.0115745973380605,0.0164210811358595,0.3473584110152151,0.4046833423990817,0.0838774673998598,1.0,0.5089579856771738,0.3568483640714343,0.1827313523051277,0.9480591971643414,0.0117990747112911,0.5811120684900166,0.0206641403710421,0.0,0.8556561510645428,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.0348401437897552,0.4879408538068807,0.0,O=C(O)C1CCc2cc(C3CCCCC3)c(O)cc21,1,2.762316709,450.00000031816177
2466,0.4422704858390167,0.7284403837265957,0.0104119242265286,0.2918514332408773,0.3859691021920829,0.0235816948864559,0.0109484054761592,0.0060968568336358,0.3490314061834634,0.3902521773539917,0.0390059038209979,1.0,0.5055086404785324,0.3572420779291122,0.1794735031880835,0.950018099141714,0.0,0.4168350377444983,0.0094466694204486,0.0280895348853616,0.8565470393634882,0.0051802694592421,0.0122502089530644,0.086805856851233,0.0239506741958061,0.0069812980203296,0.0348392878787175,0.4879543663121061,0.0,CCC(=O)OC(C)c1ccccc1,3,1.5349799,5200.000001949264
2467,0.4394278465307955,0.936178730558783,0.008008867950672,0.2654823831061747,0.3576103798846617,0.0126340903972739,0.0111039356472067,0.0052246875684245,0.3532232310347518,0.3318409808535696,0.038731355634728,1.0,0.460981492267459,0.3571246292492556,0.1594635129772204,0.94940549231099,0.0,0.6118415614149729,0.0072663924857671,0.0,0.7122066948546958,0.0109890109890109,0.0058455956917257,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353902234093,0.4883122257311396,0.0,CC(C)(C)c1ccccc1O,2,2.241223383,861.9999997343976
2468,0.4415113720721189,0.9378558676257808,0.0104119242265286,0.0231727079221836,0.3168551800567042,0.02248664393561,0.1391715161906023,0.0192942197070898,0.3513620089621612,0.3699758863028122,0.0205244918101572,0.8964230253405802,0.6446085393798415,0.3637782650046032,0.1399174537661719,0.8416669202219672,0.0065219749053461,0.5193254652532775,0.0220577935022718,0.0580604967142364,0.8541503604817211,0.0,0.0253962641804784,0.0939775285529416,0.011514283189158,0.0,0.1745770938122191,0.4881447979436155,0.0,CCSP(=O)(CC)OC,0,4.2301856330000005,9.899999995643439
2469,0.442861426500085,0.9378630637613034,0.0177200657178487,0.0307409605307033,0.4342537055378737,0.0448711045117825,0.1357305174886333,0.014436951364793,0.3491024935078487,0.5699655635768676,9.134120781371808e-05,0.8341648545844539,0.7422469074940787,0.3570724357779077,0.2625051166192326,0.8698212855505237,0.007764696462892,0.4684820583801897,0.0196009410750525,0.1085188238341649,0.8551052089905102,0.0154168328399009,0.043640013522359,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.2040105795948005,0.4881025652773708,0.0,C=C(OP(=O)(OC)OC)c1ccc(Cl)cc1Cl,2,2.101612015,2350.9999987374763
2470,0.439217022521722,0.7406533342554089,0.0091292385043251,0.0563329366243799,0.3686895712701071,0.0112639860736859,0.1356893813645943,0.0239634651401065,0.3524212376907152,0.42537914787725,0.0282614430545572,1.0,0.7913049660672907,0.3640792366239457,0.4181589064608301,0.8487957339263458,0.0300422244184849,0.264946207047029,0.0082828972180815,0.0,0.9948836779152952,0.0,0.0463713646667535,0.2515949095178064,0.0426752498792811,0.0,0.2040487772716988,0.4883559085071264,0.0,[O-][S+](C(Cl)C(Cl)Cl)C(Cl)C(Cl)Cl,1,3.620288778,74.99999992672657
2471,0.5760971160476644,0.715465090597589,0.033472554880342,0.3274220627287916,0.3207102610655415,0.0237243870493498,0.0051716569819628,0.0180299592144895,0.3489077710510237,0.399677125349879,0.0095658209163945,1.0,0.7498175076386465,0.3624808602161909,0.2244883522501786,0.9752431786695728,0.0117267629893352,0.5508490705030367,0.0303694258364612,0.0,0.85582557562425,0.0179449798006093,0.0304654546243829,0.0268512759476997,0.0217606316467063,0.0043017912072007,0.0348148898343755,0.4879709919354069,0.3943297715883803,NC1=NC(=O)CC(=O)N1,3,1.104112374,10001.000000216483
2472,0.4400950010574438,0.9376556903828744,0.00730814149132,0.2173619825626259,0.5535397728981636,0.023439002723562,0.2094369965238433,0.0329390439162013,0.3524252565474893,0.3705682780559483,0.0617095685448135,1.0,0.6316531785434341,0.3568682254218137,0.2990971714547103,0.9476500267683649,0.0,0.3841736846479336,0.0066306280418814,0.0703249628128937,0.8537720806532252,0.0313270503656805,0.0595842697614566,0.2026251886036925,0.1256954949941451,0.0090689721554932,0.5909576873955845,0.4881904903916441,0.0,CC(Br)(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2)cc1Br,2,2.548030439,2750.9999976069753
2473,0.441443325615636,0.7402808290104934,0.0140659949721886,0.3382141885683704,0.3733803648578702,0.0353011962482369,0.0109217211089989,0.0207915369982847,0.3418331379083655,0.3899055236271415,9.134120781371808e-05,1.0,0.5597969873106867,0.3572465794325763,0.2076249197266739,0.9499539503053496,0.0,0.3761688611371931,0.0127619834413893,0.024338748829441,0.8546740171398306,0.0126890169052664,0.0183395008557815,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.0348094255240355,0.4880029990356499,0.0,COc1ccc(C=O)cc1OC,2,1.6765002569999998,3499.9999964917893
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2475,0.574678066344527,0.7496153530002727,0.0198539163483045,0.1176850233847308,0.41648616127833,0.0235816948864559,0.1356455098951624,0.0238565957150687,0.3489163665762727,0.3862430770719549,0.0252783666840295,1.0,0.6610208630138686,0.3572351518729387,0.2444569089732395,0.8493114177952307,0.005211012852749,0.3946684122362623,0.0271008063791957,0.0457552998476584,0.8556582013395729,0.0459733816290511,0.0250542844662538,0.1113405471264513,0.088255949006193,0.0457333935466452,0.1745016964630935,0.4880103143355797,0.0734343109275281,CCOC(=N)C1Sc2ccccc2C1=O,2,1.742884134,4000.0000007334106
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2478,0.5736084479510006,0.7121170288773847,0.0115204180605316,0.3610195508956907,0.3558880310832987,0.0118621935246749,0.0106848200260551,0.006034055035829,0.3417200076845444,0.3583712097547196,9.134120781371808e-05,1.0,0.5724422079529328,0.3574514805987635,0.2230701146916421,0.9510930232052632,0.0,0.5578838905439032,0.0104523984842226,0.024880933399369,0.8556432024897663,0.0063445084526332,0.0123708585076084,0.0664144256040311,0.0072535438822354,0.0069812980203296,0.034805122543609,0.4880208612588709,0.1132173422505252,C=CC(=O)Nc1ccccc1,2,2.39846262,588.0000001496696
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2482,0.5962996462317427,0.7566542839677399,0.0183376551396504,0.333503895413351,0.4165015831969004,0.0,0.0081581004593435,0.0330897561051514,0.352465869471076,0.3911234521207503,0.0307410671113289,1.0,0.5686047385017109,0.3596619912426662,0.1739051710453208,0.9622692910440476,0.0,0.4814941476235577,0.0166376322264327,0.1087118730585531,0.736317486730486,0.0307533422422592,0.0348636171607189,0.0608736439256947,0.0217606316467063,0.0084647696465025,0.0188410019154741,0.527535903121352,0.4374952375827046,CCN(CC)c1cc(C)nc2ncnn12,1,2.9412470410000005,235.0000001618052
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2484,0.4429405583351833,0.7505795863736789,0.0312357726795859,0.2753900832261033,0.581680726296509,0.0707450846593678,0.0113828538824249,0.0382018140883105,0.3488873023105532,0.4426665433260225,0.1750845495178147,1.0,0.4835546276133731,0.3569078991429077,0.1379731622325378,0.9483195074016671,0.0177751392872759,0.414084175975293,0.0283400082613458,0.0,0.8571634818905016,0.0103605389184842,0.0377962337446763,0.3918817952754775,0.1341799759587079,0.0052359735152472,0.0348766892323458,0.4878635238539763,0.0,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,2,2.242969747,3125.0000029238454
2485,0.4399218855756392,0.7164137461360603,0.00365407074566,0.2919403436717098,0.4144648002069206,0.011719501361781,0.0660245749578803,6.257541731269304e-05,0.3527255839576369,0.3432103806829763,0.0087677967453481,1.0,0.5403395918664424,0.3572641281942624,0.2606188449022203,0.9500724838487644,0.0,0.4115171998322982,0.0033153140209407,0.0257235867297421,0.853957216177,0.0167050473711174,0.0126098447622612,0.1458438076181842,0.017271424783737,0.0130272794573251,0.2040017831688318,0.4882403394029313,0.0,ClCc1cccc(Oc2ccccc2)c1,2,2.252033605,1224.0000008857035
2486,0.5815761061990787,0.7504319323343653,0.0422573685148161,0.3297240538010564,0.4248060739525838,0.0602587725328258,0.0111211746026711,0.0294573398625974,0.3468509024524973,0.4703485223289817,9.134120781371808e-05,1.0,0.6836617559158558,0.3570680870514325,0.2695048520068882,0.9491617792929452,0.0223821181532677,0.4102380611449459,0.0383398286668701,0.0265388823119662,0.9952014710245024,0.0103605389184842,0.0414250674228087,0.1045351510546594,0.0654095241471157,0.0052359735152472,0.0349651328191097,0.4852841367217909,0.0790537352489522,COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-],2,1.912992934,2751.0000014290285
2487,0.4394225556835238,0.710883433369589,0.008008867950672,0.2771669098504135,0.4667812190548784,0.0126340903972739,0.0095038437431056,0.0119034857091006,0.3524231790740815,0.2666110553441579,0.1364445350909003,1.0,0.3990050353235254,0.35860308732016,0.0979794389094112,0.9566681497009396,0.0,0.6224543482088424,0.0072663924857671,0.0,0.7110153256994585,0.0,0.0056581609580579,0.1461358475956571,0.0143816248715619,0.0,0.0347353309093664,0.4883121873530163,0.0,C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,3,1.773111814,5000.000003978595
2488,0.5742542075567425,0.7527612917975938,0.02548744036897,0.3140419259394649,0.5391482866992364,0.0579491975321996,0.0116186291711565,0.0639660952195892,0.3491333888463198,0.4232150650407379,0.0097486974477096,1.0,0.5939104156743612,0.3567662638904348,0.205364194153731,0.9476661003477016,0.0,0.3765620382275487,0.0231245846877749,0.1667220198191919,0.8560737188337935,0.0608843618402252,0.0466618265162515,0.2691107377226723,0.0890048495165476,0.0320743847135936,0.0348291971076969,0.4879628445928228,0.0931464576406794,COc1cc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc(OC)c1OC,2,2.613281421,1000.0000008212007
2489,0.5760091766818325,0.7301539777456403,0.0177952849422989,0.2751741148353552,0.3012185022188507,0.0126340903972739,0.1355729085808106,0.0225181384852208,0.3544047314959894,0.3691697953034569,0.0192231771562905,1.0,0.7736091125399716,0.362260705885323,0.2234581826222035,0.8507813355855,0.0,0.5538725233264692,0.0300820746753829,0.0,0.7205430029452876,0.0253780338105329,0.0245247128406511,0.2412352644541835,0.0274166778706938,0.0175228412184388,0.1744982635282423,0.4883117990189144,0.3051793464927621,CC1N=C(S)N=C1O,2,2.093328278,1050.0000011009506
2490,0.574434303475641,0.7526100902624375,0.0283259763653278,0.3071677817370393,0.5370849134177147,0.0588828911346929,0.0111989478505418,0.0947388093122448,0.3488883845012684,0.4195680874708489,0.0190403006249754,1.0,0.5987243094379544,0.3570496736020793,0.1730109499973328,0.9489947842845116,0.0,0.3766019529721139,0.0256999694689391,0.1983714287417138,0.8559222642332797,0.0357302704375593,0.0527202664528287,0.1939835267564833,0.0552695449230425,0.0275845555997799,0.0348265878962248,0.4879708766407574,0.1376989717337667,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,2,2.503391425,1310.0000014383133
2491,0.5735993594732391,0.7396259228400197,0.0287891684316791,0.2857509858853508,0.4801087917348061,0.0379022711918217,0.0112145194223799,0.0282725147233228,0.3543467886273365,0.3827781655053586,0.0476466162820331,1.0,0.5479625564889142,0.3572234758572298,0.1815545281371536,0.9498532351291684,0.0,0.6112853878174059,0.0261202205420161,0.0264315859727644,0.7127582058615347,0.0286992689540778,0.0241574195950225,0.2154748291554105,0.0419227923048719,0.0112819549522427,0.034754602297438,0.4882579967420566,0.0568080225667906,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,2,2.118151191,2295.999999200067
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2494,0.5962200264681943,0.73408849824481,0.0243156040301668,0.3580016363184226,0.429221728919539,0.0,0.0078330998367934,0.0299129255001392,0.6276019049183379,0.3736158438599631,9.134120781371808e-05,1.0,0.6057949871804893,0.3600908846270181,0.2727039348360981,0.9645239254685164,0.0,0.4988094771796535,0.0220613853917853,0.1349776235860971,0.7344596448672032,0.0291804224404794,0.0416660347889185,0.0742106544172532,0.0072535438822354,0.0120051464865929,0.0188171402533488,0.5276043934727634,0.4901785857017354,c1cnn(-c2cc(-n3cccn3)ncn2)c1,2,1.84965687,2999.9999976563163
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2503,0.5747578960962556,0.7401380854526008,0.0063857162651675,0.3071677817370387,0.4764498050205702,0.0,0.0115861181231363,0.0299020392192443,0.3548178341430658,0.322146312011319,0.0292568759261472,1.0,0.475877519405794,0.3567822936120316,0.193991725072311,0.9477949264446718,0.0,0.5334181621584562,0.0057937177852409,0.0801223833012727,0.7152073359365493,0.0230804575396381,0.0140256537318742,0.2178912440426022,0.0391923478606474,0.0286608364593282,0.0175697712481518,0.535411290615918,0.1257175656663952,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,2,2.520388385,839.9999998221139
2504,0.4422526619962574,0.7088939042407079,0.0147667214315406,0.2753719717782151,0.3338920109842428,0.0244962839219488,0.0075831493888067,0.0112589689847476,0.3472913815123086,0.3938906853565578,0.0496900265284907,1.0,0.4827784193909291,0.3604380416802612,0.1098317937321032,0.965620914709104,0.0059250464290919,0.5803696228891067,0.013397747885275,0.0280895348853616,0.8556536953729337,0.0,0.0112039360714218,0.0537025518953995,0.017271424783737,0.0,0.0348385405930323,0.4879530435688101,0.0,CC(C)CC(C)CC(=O)O,2,2.204764913,900.0000008500746
2505,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O,1,3.270050809,200.00000012988048
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2513,0.5753236932804746,0.7404509977498597,0.0349531859300461,0.3190983293154676,0.4827184296798231,0.0355865805740247,0.0113847629166704,0.0185009350145377,0.3411460484619748,0.3794143918725754,0.0095658209163945,1.0,0.6478913480918164,0.3570110752805304,0.3125225568337473,0.9489524767938096,0.0,0.5616039286276179,0.0317127925145022,0.0,0.8560569478091579,0.0230495558237507,0.0368271001243508,0.2319232399800466,0.0447012572688559,0.0112819549522427,0.0348250172640438,0.4879687195385899,0.1681490850413422,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2N=C=O)cc1,3,1.464246364,10001.000007818877
2514,0.4422996139691655,0.7265230022124848,0.0184207921772006,0.2753900978527105,0.394961642216724,0.0362157852837298,0.007239676884183,0.0241081754330358,0.3490322138646268,0.4269657467766924,0.0776459182479123,1.0,0.4892809673353485,0.3607714825437118,0.111086991031034,0.9672665289246076,0.0119837555257806,0.4132589760133603,0.0167130619062157,0.0,0.8565200152981132,0.0,0.0179108247203784,0.0635418440806255,0.0190096627068851,0.0,0.0348412182216682,0.48794058796897,0.0,CCCCC(CC)COC(=O)C(C)O,2,1.866492411,2751.0000030643923
2515,0.4435998603991153,0.7496203522146525,0.0267265781191234,0.3306439514073738,0.4036601936585687,0.0354247838441305,0.0116234879287189,0.0112589689847476,0.3473094872209085,0.4922707024409403,9.134120781371808e-05,1.0,0.5788640637965758,0.3566416777034276,0.2997780776252083,0.9469306758536816,0.0115089223616359,0.4070670429120332,0.0242488461054937,0.0235634225427433,0.8580541857207065,0.0249713512826489,0.0240304451438879,0.1215690579922729,0.0737783374074686,0.0092523472917661,0.0348904355825795,0.4877410398926521,0.0,O=C(O)c1cc2ccccc2oc1=O,1,2.97807547,199.99999991561407
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2563,0.4428199476483891,0.9378781327622606,0.0177200657178487,0.0307394093350847,0.5325021964816233,0.0448711045117825,0.1357306258009156,6.257541731269304e-05,0.3515938612588146,0.668940601430267,0.0591645062370716,0.8167918401919954,0.5482753365513883,0.3572313176204482,0.2093201557946777,0.8698197785067733,0.007764696462892,0.4708906382913257,0.0196009410750525,0.0,0.8552635853983976,0.0310816167554526,0.0343033192190002,0.2776363807310821,0.0605398370147588,0.0181379443109865,0.1650821955560322,0.4881067403303211,0.0,CCc1ccccc1OP(=O)(Oc1ccccc1CC)Oc1ccccc1CC,3,1.613216833,10000.999993669684
2564,0.5957003709156019,0.7303756992394063,0.0478908925354816,0.3568199369352128,0.4362699300668229,0.0231092936466027,0.0097075192473734,0.0203860685629852,0.3473578759268103,0.5102668076605328,9.134120781371808e-05,1.0,0.7386722263727292,0.3584432859636098,0.277396345940154,0.9559303530364844,0.0048868076169572,0.4385521980387878,0.0434510874445501,0.0,0.9952013970917108,0.0338795384133199,0.0506251072666319,0.099123028549244,0.0215683802248714,0.0107874651018075,0.0349606437754389,0.4852855251829328,0.3601158043136698,Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1,1,2.9697643260000004,250.00000028714797
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2595,0.5740534343180272,0.7540031106700633,0.0116946099487321,0.2926757252599212,0.4651882017692899,0.0235816948864559,0.012384676999827,0.0303897014747109,0.349120098200752,0.3954614626840693,0.0397479994135888,1.0,0.5316232148816366,0.3559627558911147,0.1852454947063163,0.9437467809139232,0.0060587090966886,0.3932333891361473,0.0106104416228156,0.0808268614533227,0.8556776786916377,0.0220989586662641,0.0195397163891103,0.1828715176640371,0.0654095241471157,0.0112819549522427,0.0348072894354697,0.488008641734113,0.0655139966909041,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,3,1.5584845669999998,7500.000003193454
2596,0.1101058826760514,0.4913623220961189,0.0,0.2675901175635481,0.1572283478293697,0.0,0.135612804192138,0.0116935227170212,0.352017521867157,0.201976656690979,9.134120781371808e-05,1.0,0.5342357653820416,0.3641010803980112,0.1786252877212478,0.8504291288459339,0.0,0.7612159497037855,0.0278730626245936,0.0,0.2995133171013481,0.0,0.0110001057902603,0.0881771096099518,0.0456588129002588,0.0,0.1745070841423667,0.7966578390712271,0.0,SCCS,1,2.894888098,119.99999992622543
2597,0.5740552002322901,0.756969990006088,0.0116946099487321,0.2921868164561739,0.435324608295674,0.0235816948864559,0.0660245350116671,0.0324600450123004,0.3490234432168895,0.3626147009927438,0.0205244918101572,1.0,0.6052389467210577,0.356994963296652,0.1829786150828297,0.9488612887702896,0.0,0.4903642915563732,0.0106104416228156,0.0846162900201099,0.8556624859588767,0.0154168328399009,0.0249717810224151,0.1194424403234233,0.0479013483916122,0.0052359735152472,0.2040017840324582,0.4880091435156893,0.0809724870909178,COCCN(C(=O)CCl)c1c(C)cccc1C,2,2.203687169,1600.000000145773
2598,0.573402535991425,0.7264474439736469,0.0353688711177972,0.2846069639237247,0.3332721828183384,0.0244962839219488,0.0064796646702879,0.0239825718374223,0.3473066788310155,0.4129092823442536,0.0374300409808614,1.0,0.6044361641641572,0.3613995833043991,0.1111676025875069,0.9703392349338484,0.0119220905913562,0.5840989546736006,0.0320899409134174,0.0,0.8556552942878647,0.0,0.0225946690840019,0.0381548734403403,0.0145070877644708,0.0,0.0348385519699182,0.4879528737802145,0.2146284864099958,NCCCCC(N)C(=O)O,3,1.108012815,11399.999993817843
2599,0.4422695548446822,0.7265060442718111,0.0104119242265286,0.2899756508597476,0.3657742701286567,0.0235816948864559,0.0088345415309479,0.0127756549743119,0.3490427777264887,0.392162514231733,0.0496900265284907,1.0,0.4796836786201938,0.3591705979291396,0.1236183824113024,0.9594537705177196,0.0,0.4108803749043552,0.0094466694204486,0.0,0.8565194240372326,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392691131043,0.4879543657917911,0.0,CCC=CCCOC(=O)C(C)C,3,1.356030959,7500.000000125899
2600,0.5735990266082511,0.9388585210910946,0.0127714325303351,0.254801457720727,0.4774568361216732,0.0126340903972739,0.0660274683475773,0.0179482904210992,0.354696339979639,0.3302795689490428,0.0456948776905304,1.0,0.5528022073679053,0.356968751634469,0.2115230690008304,0.94862072194196,0.0055595223406923,0.6060474142770338,0.0115874355704818,0.048404386646586,0.7121935370006002,0.0199615008893156,0.0186073223021576,0.2153432510459053,0.0299713482818298,0.0287352000030669,0.2040017864546831,0.488312142175039,0.0604357289057692,OC(c1ccccc1)(c1ccc(Cl)cc1)C1CCCCN1,1,2.877683707,399.9999996903827
2601,0.5815991541438865,0.939147999444032,0.0490152219956847,0.0295952327979527,0.6294836137017406,0.0694413628345733,0.1357862719724918,0.0798704822728261,0.3472155931063209,0.4523636472487946,0.0586052871757957,0.8209909981038526,0.6150020513283995,0.3570350825240747,0.2034333468403926,0.8681699343134927,0.0300993548639358,0.4126503180133839,0.0479948276791005,0.2957254287531279,0.9952031943833536,0.0624597131791574,0.0793843617461536,0.4699479387808397,0.1820421404004215,0.0471144146448353,0.1650809861663798,0.4852828594349739,0.1067115331792752,CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,1,3.557775631,193.99999985322862
2602,0.574260666864918,0.9389107267396712,0.0719016607612977,0.2469576872967715,0.552425696159311,0.0987570325603943,0.0117662990858355,0.0805537746635182,0.3489088185233395,0.4343578438844427,0.0452273302842094,1.0,0.6336886891466541,0.3566611873415236,0.2158540572947967,0.9471136682726106,0.0750779678586087,0.5302566899671814,0.0652358973437976,0.0502703799302867,0.8560132865644134,0.0572852996731268,0.0597169005118023,0.1295696862395795,0.5063421058595584,0.0195409191859877,0.0348442329832115,0.4879714848151314,0.0729615831328333,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,2,2.346783143,2000.000001188698
2603,0.5791927833952635,0.7551961373483462,0.040368970090461,0.3179918819394092,0.4931591787866218,0.0347723115013612,0.011485087138856,0.0408325508944216,0.3252496616553949,0.5363355803820793,0.0095658209163945,1.0,0.7046651611858753,0.3565896101794688,0.2482847348995949,0.9468227507211056,0.0117614473389553,0.4436419544321716,0.0366264973689409,0.0838023212225456,0.8590190839579647,0.0430403066210836,0.0605527661010238,0.1159626204421504,0.0516223911617855,0.0212133498705123,0.0349174394567652,0.4868437671805344,0.2903771524298191,C#CCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.623647556,7499.999994521539
2604,0.1351033599544042,0.7348316794124501,0.0,0.257590015365879,0.3940338757159771,0.0,0.0099595711884096,6.257541731269304e-05,0.6263602771246842,0.2577921999045192,0.0474637397507181,1.0,0.3823380776187575,0.3587683010038187,0.1559109913997267,0.9574897184298108,0.0,0.6427022127525139,0.0,0.0,0.4621895676957482,0.0597387257102545,0.0,0.1983051799437944,0.0512502846513989,0.0829235136975793,0.0024632711796002,0.788249827054611,0.0,C1=CCC(C2CC3C=CC2C3)CC1,2,1.659,3821.7739376742347
2605,0.574045765259869,0.9410871847517152,0.0264613313802727,0.1180071129308427,0.5607809216545872,0.0480779788084048,0.1356452639435195,0.0658781631742472,0.3418077820808079,0.4051017383099696,0.1267770561622683,1.0,0.5285071321656858,0.3586464666117408,0.1418021296026827,0.8493943098942828,0.0228671012457831,0.4135625350420951,0.0330956699771914,0.1551565286582482,0.8566071439692119,0.0552567511510506,0.0380474093223023,0.2233674155731563,0.1042965949085231,0.0435118134296321,0.1745017034123903,0.4879103073773988,0.0387204512356726,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,2,2.345205764,2229.999999523227
2606,0.5749437878564037,0.7579810683713443,0.0165561471921455,0.2926299390304982,0.4729842660926865,0.0243535917590549,0.0660694101367581,0.0173570384158986,0.3542916295551666,0.3851313108727222,0.0295314241124171,1.0,0.6442098564588054,0.3572131506361304,0.2553820464146183,0.9495502806673414,0.0060587090966886,0.3946578194495321,0.0150212819453673,0.0219728006738215,0.8537206747476215,0.0244500360774759,0.030932309007561,0.1423173231567987,0.1049618921238522,0.0115157840980762,0.2040105790545175,0.4882125666398811,0.0599640394573335,Cc1c(Cl)ccc(OC(C)/C(O)=N/c2ccccc2)c1Cl,3,1.635761124,7500.000002360609
2607,0.4399115593766707,0.71099633149396,0.00365407074566,0.3142834044470247,0.3805377393215587,0.011719501361781,0.0098124194993696,0.0134201716986649,0.3524033359189278,0.2667987631096404,0.0599066018296624,1.0,0.4275137932016021,0.358375514082404,0.1139025092694431,0.9555646496888932,0.0,0.4970274597274327,0.0033153140209407,0.0289035036829259,0.8532393603350461,0.0,0.0063904528002755,0.0612019171418466,0.0036267719411177,0.0,0.0347525519708451,0.4882404178914467,0.0,CCOCC=C(C)CCC=C(C)C,3,1.3857420809999998,7500.000001534975
2608,0.4426065061887452,0.7266041638888319,0.0375423108137532,0.2861663838270361,0.3152030065407961,0.0616266582411716,0.0058602674467366,0.0337878830109066,0.346833769839586,0.4394146437419008,0.0185727532186544,1.0,0.610085807459044,0.3619150807714313,0.1916294944043178,0.9723433053309416,0.024282016993068,0.5809701889831957,0.0340618882563172,0.0,0.8558315090240955,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.03485924068924,0.4878636711257844,0.0,O=C(O)CC(O)C(=O)O,3,1.245146826,7625.00000288459
2609,0.574715465417112,0.755164084571417,0.0197193135256042,0.3158767188837473,0.5069277002590276,0.0468780054471241,0.0121239902046959,0.0338495566400658,0.3524439428430102,0.3963717307549215,0.0095658209163945,1.0,0.5710260068712215,0.3562538857189338,0.2148277252853054,0.9452354920375792,0.0,0.3761228647948026,0.0178912016666367,0.0787626427466377,0.8541400598527048,0.0385583542635208,0.0321369299710431,0.2704890152397775,0.1224792750576741,0.013826227238141,0.0347871298933866,0.4881693287305005,0.0516643737611147,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1,3.693111883,68.80000003803164
2610,0.6024060740510147,0.7399748635360265,0.0354915972208475,0.3436823348675554,0.4253779646950463,0.0,0.0107013324265907,0.0051008047451051,0.3545260380770188,0.3683026899626186,9.134120781371808e-05,1.0,0.5869029795637013,0.3574517651924782,0.2353477127814375,0.9510937584943354,0.0,0.5349697884721293,0.0322012894883353,0.0,0.7401021259731047,0.0225375006214616,0.0318759331649998,0.1019478550346151,0.0316580526978606,0.0110370656654768,0.0191540518300858,0.5251143160487273,0.3750032830313439,Nc1ccc(N=Nc2ccccc2)c(N)n1,1,2.654934822,471.9999997044924
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2612,0.4403302304540593,0.935859235142534,0.0135750905599873,0.2629453362390824,0.3610004883369923,0.035158504085343,0.0065655524449175,0.0381018049291132,0.3552332533898159,0.3257932213942143,0.0370541652294952,1.0,0.5305693726656868,0.3614862666811015,0.1372206048099055,0.9706760247091092,0.0,0.4997395450950609,0.0123165891417179,0.0,0.8538931162740294,0.0233112125665894,0.0190842768712951,0.0404208624159501,,0.030963407730069,0.034773274259782,0.4881895887177795,0.0,CC1(COCC2(C)CO2)CO1,2,1.973888962,1679.9999987808942
2613,0.5911795845023124,0.7156479014453271,0.0129337476988855,0.3283392474124149,0.3718026768660517,0.0,0.0111477971333049,0.0122503963316724,0.3418098308906955,0.2965314564519863,0.0199652727488814,1.0,0.5924837651085177,0.35705765928319,0.1819833419318994,0.9491277255576877,0.0,0.5624143889496337,0.0117347030405344,0.0308318529378149,0.8586002466197846,0.0125062767852494,0.0186271906828725,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.0349000449859442,0.4858769921499126,0.2034588292828376,Cc1cccc(CN(C)N=O)c1,2,2.437243061,600.0000002445428
2614,0.577009393389398,0.9374994934765116,0.0288604287495793,0.268502271362818,0.406212534061397,0.0118621935246749,0.0057091215022018,0.0471122521270706,0.3253595025218129,0.3645948234280304,0.0467110546907966,1.0,0.6231255579778432,0.3621176787593446,0.1695933067250234,0.9741884006612872,0.0,0.5082246780615624,0.0261848745532587,0.0572634389105794,0.8556419331174936,0.1560237365750411,0.0307639859016099,0.0453001663274032,0.0160333704833553,0.1656494628766261,0.0348051674430593,0.4880205898550583,0.3381528557155755,CC(C)(N1CC1C#N)N1CC1C(N)=O,2,1.796972504,3099.999998623841
2615,0.9965231374253812,0.9361524147486322,0.0113541439854312,0.2270288628349386,0.4386921848738424,0.032587057488373,0.209253983137453,0.0101390340728975,0.3529959437989751,0.5011485742456783,0.009205005846731,1.0,0.8561951913205198,0.3573591191535505,0.4973208742316408,0.9495378992134416,0.0119117249191058,0.5731300220776521,0.0103015391246565,0.0,0.9966166330107944,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140115507681,0.4131886343694581,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Br)c(Cl)c(Br)c2[nH]1,0,4.739996238,8.320999998052411
2616,0.5736910790891085,0.7072165524308075,0.004762564579663,0.2725484808575029,0.3392141055306537,0.0,0.0077787484063926,0.0132945681030514,0.3526118024924903,0.2173204928939387,0.0665955756991949,1.0,0.4251774624717829,0.3608221713618049,0.0948027826510588,0.9675687640542336,0.0,0.6488431907221901,0.0043210430847147,0.0264315859727644,0.5703408944453011,0.0051802694592421,0.0061301433507454,0.0683662632514844,0.0072535438822354,0.0222143542724669,0.0174681010525738,0.5356695368652107,0.1153885657913941,CNC(C)CC1CCCC1,1,2.922126348,169.0000001521001
2617,0.5772273860064281,0.7173502542456268,0.01821097013005,0.3597667198738527,0.2761059578687784,0.0111906166149052,0.0081751972969106,0.0052753691615886,0.3490604515200389,0.4438005624907255,0.0103079165089854,1.0,0.6952559932403728,0.359694473066751,0.2064596892610525,0.9617576871650364,0.0,0.4351826693040851,0.0165226917620013,0.0265388823119662,0.8560378352447515,0.0103605389184842,0.0187433443905133,0.0258174941318504,0.0072535438822354,0.0090307184671648,0.0348600997280676,0.4868952019288198,0.1744347733599177,Cc1cc(=O)[nH]o1,2,1.502985857,3112.000001739466
2618,0.5748931427587338,0.7444143005034609,0.010206061085928,0.0946488628276702,0.4693853255546921,0.0,0.1390861038836324,0.0101390340728975,0.6253233376627961,0.3658316394262354,0.0128984185893007,1.0,0.6583267817980005,0.3574128343599115,0.3747360192985835,0.8345274864254822,0.0,0.5593674922364034,0.0477218440760761,0.0,0.7169595028955801,0.0714771454580344,0.041286403902241,0.1470400349983947,0.0651384274614146,0.0830082013379218,0.1753684473180796,0.5353768195083662,0.129762535937956,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,3,1.523096491,9970.000007517603
2619,0.574133429407566,0.9363794192875994,0.049094400126685,0.1159548854963125,0.5138321756820087,0.0727169548932475,0.1356454664361451,0.0617978418729623,0.3468508766285933,0.4371593034290343,0.0620216568005238,1.0,0.6922155492358743,0.3572139238996689,0.2333518443022171,0.8493476987632284,0.051490827283814,0.521567948391928,0.0536305023257484,0.0207670701090875,0.8561877190088232,0.1349602280765273,0.0555450500284444,0.1206521510791082,0.1719108080460279,0.1427529034332522,0.1745017019160897,0.4878636935887301,0.1027395595221832,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O,3,1.577958014,9999.999998878659
2620,0.5732469106638673,0.7148673976223818,0.0103010748431283,0.3513447738810588,0.2987700250050758,0.0,0.0109576352489738,6.257541731269304e-05,0.3545202965712822,0.301916477842675,0.0103079165089854,1.0,0.4883884173433666,0.3572046465380603,0.1784464103126765,0.9498866147676236,0.0,0.6044225363960952,0.0093460965140712,0.024880933399369,0.5787754887514855,0.0146520146520146,0.0058043469933129,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0174252321232252,0.5357765773465313,0.136570067899091,Cc1cccc(N)c1,2,2.033504821,992.0000009423086
2621,0.5815818580102963,0.7614384909258547,0.030190621350383,0.3192923707216676,0.4041915457761209,0.0248148841216949,0.0115719198070217,0.0152398183840034,0.3473597494756294,0.4487854809602133,9.134120781371808e-05,1.0,0.694503746222529,0.3566287526392658,0.2900842725613143,0.947171424433937,0.0048868076169572,0.524345602319267,0.0273917494297875,0.0536485676304989,0.99520102881159,0.0230701569676756,0.0308071106309628,0.1159587834515486,0.0575264994862477,0.0092176831611391,0.0349593856421276,0.4852873768508284,0.1815148782078464,O=[N+]([O-])c1ccc(O)c2ncccc12,2,2.571544425,509.999999910479
2622,0.5741707823936129,0.7742260913264575,0.0439201092658207,0.2695991473993326,0.5740298801414874,0.0938987030571421,0.0115897805121214,0.0588809509503098,0.3490877042770007,0.4634309600766717,0.0581377397694748,1.0,0.6059339492921965,0.3569177137957925,0.1944861812095266,0.9483682255545696,0.0179807996880449,0.38070669313478,0.0398484222625311,0.0529704682847307,0.8567119529438875,0.0925110854019644,0.0658637054956278,0.274897352661937,0.4309098945585007,0.0339945093992587,0.0348610023088438,0.4879051406887358,0.0690193767301818,CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O,3,1.699402303,10001.000003707839
2623,0.4422700004629021,0.7298631935813297,0.0104119242265286,0.284413206296954,0.3984511037534651,0.0235816948864559,0.0109123559432831,0.0127756549743119,0.3491312853777167,0.4181380760978542,0.029998971518738,1.0,0.4960293228111505,0.3572673852501021,0.1710030954837681,0.9501185505513629,0.0,0.4146124501700448,0.0094466694204486,0.0,0.8565237713042856,0.0051802694592421,0.0124661608201621,0.0951822604990963,0.0160333704833553,0.0069812980203296,0.0348392804907924,0.4879543368733843,0.0,CC(C)CCOC(=O)c1ccccc1,3,1.48248071,6330.000002218093
2624,0.4413914840628874,0.5195603901276754,0.0067578534808685,0.4174281256163347,0.2013510263114029,0.0118621935246749,0.0086762015689411,0.0064171610508044,0.3417803128016327,0.3383784102787984,0.0103079165089854,1.0,0.5152304521268286,0.359269447553291,0.1556474179047399,0.9598607111295466,0.0,0.5395477900539921,0.0061313553995079,0.0,0.8546098778954991,0.0,0.0055860703502872,0.1007783658966914,0.0154160811267991,0.0,0.0348049376648469,0.4880213028152175,0.0,C/C=C/C=O,1,2.943,79.92124785994987
2625,0.5742286072586922,0.7033535022454666,0.0012826857222035,0.3185860314007874,0.238286411496581,0.0,0.0052691294108968,0.0258805895575799,0.352450652307626,0.1882539344075048,0.0197823962175663,1.0,0.4306048670854104,0.3624747663866822,0.0698810160371959,0.9756913338801112,0.0,0.5306215233030678,0.001163772202367,0.0,0.7117716224218916,0.0,0.0064980891290188,0.2951908681905107,0.1383376927630595,0.0,0.0175200214839775,0.5355401291946721,0.2038574364091508,CCCN(C)C,1,2.241377113,499.9999995060893
2626,0.4394278580863251,0.7399547315271453,0.008008867950672,0.3368837067294215,0.3574804429591109,0.0126340903972739,0.0114889400420812,0.0052246875684245,0.3416239066962643,0.3401126534297655,9.134120781371808e-05,1.0,0.4787549933381174,0.3567930569984835,0.2169144943476239,0.9477945144690152,0.0,0.6038441540342159,0.0072663924857671,0.024338748829441,0.7122063514599154,0.0144410045370474,0.0058561510162644,0.1124787379539103,0.0239506741958061,0.0052359735152472,0.0347353904535289,0.488312226249436,0.0,C=Cc1ccc(O)c(C=C)c1,2,1.725424105,2750.999999666955
2627,0.5742606662589769,0.9390347010991794,0.0719016607612977,0.2495526285126706,0.5523360124602968,0.0987570325603943,0.0117692734096568,0.0743833663559061,0.3489088181900633,0.4330808111663946,0.0452273302842094,1.0,0.6336886891466541,0.3566578396567124,0.2158540572947967,0.947087427572889,0.0744116354329642,0.5300838112953246,0.0652358973437976,0.0761597813331232,0.8560133697907466,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.034844239572999,0.4879714848151791,0.0729925394743049,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,2,2.740939604,807.0000003716996
2628,0.5741337645622411,0.9410152663436852,0.0558522536075535,0.031597528619762,0.5203512733755584,0.08031117961556,0.135922352316124,0.0637131800882637,0.3454840116640605,0.4613880512636988,0.0610360120050549,1.0,0.7310729804828384,0.3572487424093166,0.238675935479888,0.8462391836044832,0.0549458723737835,0.5215664532060151,0.0627718611375513,0.0207670701090875,0.8561543756448158,0.1349602280765273,0.0681361339559034,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745533111440884,0.4878450295688598,0.098940339222861,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,3,1.617440243,10001.000005497128
2629,0.5747394925665372,0.7298654318807412,0.0299412102377323,0.3359204796731817,0.3984511037534651,0.0483271847003044,0.0109052921028771,0.0239092467439402,0.3472827839998456,0.4434598130769704,9.134120781371808e-05,1.0,0.6604829943919595,0.3572658238585028,0.2318757786159702,0.950122541305863,0.0183463237764444,0.5633845567673159,0.0271654603904383,0.024338748829441,0.8558702546372893,0.0051802694592421,0.0302440793654753,0.0786694010236336,0.0160333704833553,0.0069812980203296,0.0348474581069644,0.4877126702017529,0.0885694871092147,O=C(O)CONC(=O)c1ccccc1,2,1.892481954,2500.0000011785287
2630,0.5747669567811713,0.9349760756446692,0.0104119242265286,0.262138999454495,0.3516607483046683,0.0346731887198399,0.0053125509483297,0.0447882488409757,0.3472660735993954,0.3970747539366369,0.0295314241124171,1.0,0.5351123041827937,0.3624325991103583,0.100137196164994,0.9753450396687092,0.0,0.4184063650970316,0.0094466694204486,0.0302896683678868,0.8565460586141681,0.0,0.0189418941000571,0.0149057371868254,0.0072535438822354,0.0,0.0348393002912948,0.4879543013262608,0.119171204072431,CC(=O)OC(C)C[N+](C)(C)C,2,2.329701542,749.9999999868903
2631,0.1225122445389219,0.7033535022454656,0.0,0.2172946653853307,0.238286411496581,0.0,0.4200407613311623,0.0045383219057502,0.352450652307626,0.19739012341952,0.029998971518738,1.0,0.4544039847809648,0.360999406205073,0.1419649552018601,0.8654426966391221,0.0,0.7238670970632344,0.0,0.0,0.4293760141409763,0.0,0.0056014002084211,0.0182557251738753,0.0217606316467063,0.0,0.9999563727361628,0.7918189227801875,0.0,CC(C)CCI,2,2.143258279,1423.9999994474365
2632,0.5755812447670314,0.9378822865620348,0.0202418891902056,0.0242832556944518,0.4130075299724457,0.034206145297391,0.139154854824917,0.0440164996708038,0.3513564022907204,0.4574525998354072,0.0295314241124171,0.8641787252064657,0.7277111100725486,0.3624353885629861,0.1616036863044687,0.8417353043762624,0.0066715834648809,0.4152550279276229,0.0309764551642391,0.0597353566207408,0.8542582020986413,0.025165482069133,0.0460084396273855,0.0277427029091172,0.0072535438822354,0.0174748457620926,0.1745780058780237,0.4881084706942576,0.1740765456616722,CCN1CC(C)OC1=NP(=O)(OC)SC,0,6.4018759360000015,0.1000000000816265
2633,0.5735986979605789,0.7356856569123966,0.0115204180605316,0.271024530004632,0.4120241039413326,0.0118621935246749,0.0109697665900714,0.0125247675606097,0.3473055921987952,0.3093001396344476,0.039656327758634,1.0,0.5060992662386721,0.3572361719593839,0.1563037390922716,0.9500038081359308,0.0,0.5229856866304317,0.0104523984842226,0.0264315859727644,0.8556370609172055,0.0051802694592421,0.0122621183444757,0.106300003620358,0.0406773778846502,0.0069812980203296,0.0348050635912774,0.4880211032197394,0.0832366701527097,CC(=O)CNC(c1ccccc1)C(C)C,1,2.960208547,224.99999982800588
2634,0.4414377058316794,0.9367291368957432,0.0184207921772006,0.2515014298340834,0.5211295977037189,0.0362157852837298,0.0114424957831104,0.0167329018434002,0.3490758066655719,0.3666062467305353,0.1519575647313776,1.0,0.467973991859375,0.3569163851314976,0.149222047101244,0.94835456932273,0.0,0.3825864479926359,0.0167130619062157,0.1322966214058372,0.8556561190048154,0.0422522246226474,0.0186462378949498,0.220019163531166,0.1298698159278837,0.0210623418755736,0.034808505053388,0.4880052274493794,0.0,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21,2,2.571183402,999.9999999937553
2635,0.996523176527088,0.9410119266501324,0.0248698509471683,0.0309090789067049,0.4380044028632809,0.0534135800589484,0.1359830168039015,0.0249723225992024,0.3457089523841619,0.5009630960037149,0.0164287167012539,1.0,0.8622282866587677,0.3573620292928874,0.2830030739873534,0.844749823676051,0.0216760406570939,0.5185244728293752,0.0255742533359673,0.0273674705566632,0.9966173359313968,0.0420337089854212,0.0488758300224818,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.1745503882204175,0.4131884373395061,0.1513419339842225,CS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.583129747,68.99999996341619
2636,0.5783297565573482,0.9412544436753342,0.0623844494150715,0.0317878195449897,0.5240682074511455,0.0803386184149734,0.1359128371013782,0.0698551871557119,0.3468305235854961,0.4680372292292045,0.0073150520623366,1.0,0.7502683361642521,0.3574604304486335,0.2186522359930623,0.8463962700967164,0.0159260073335133,0.3849066207061379,0.0596109983656902,0.0311036371654511,0.8552042355334695,0.0215322900275122,0.0840239813975201,0.0918268962215632,0.0593759078265881,0.0087666730836434,0.1745499634013085,0.4879395305950547,0.2262191846553198,COCCOc1ccccc1S(=O)(=O)/N=C(\O)N=c1nc(OC)[nH]c(OC)n1,3,1.616339651,10001.000008004763
2637,0.5747027810493999,0.7270508324381931,0.0173320928759476,0.1183519521184542,0.3723156142537167,0.0244962839219488,0.1360067256935572,0.0519554432965298,0.3472715371782511,0.4130030617783294,9.134120781371808e-05,1.0,0.768355846893829,0.3638061369944818,0.2153901644430655,0.8434908424090305,0.0059250464290919,0.4977153131496364,0.0363391462078626,0.0308318529378149,0.8556541768265683,0.0161929921688284,0.0379294871641841,0.0338304877830428,0.0029014175528941,0.0133286125634801,0.1745255385533458,0.4879528694617513,0.2229010548310057,CN1CN(CC(=O)O)CSC1=S,2,2.314482386,1000.0000008464663
2638,0.5741377347848735,0.7452906814116346,0.0092915536728755,0.2666426684957919,0.4770304104624734,0.0126340903972739,0.0114803558925485,0.0300259220425637,0.354511499772944,0.3356335677382822,0.0461624250968514,1.0,0.4911990042104545,0.3569697542671843,0.1853956798519361,0.9486772293695932,0.0,0.5364075709592175,0.0084301646881341,0.0523209873756009,0.7123107663243244,0.0282916287147677,0.0129700075442677,0.2768891827742225,0.0746524587900865,0.0270768707075028,0.0347354175656115,0.4883120990666838,0.0636386049430251,CN1CCCCC1C(c1ccccc1)c1cccc(O)c1,0,5.44932255,0.9999999994495418
2639,0.5737682353481801,0.7668294372738845,0.0390585720224074,0.3159986089264311,0.5017495587786202,0.0489925678438977,0.0118585533097607,0.0486687802874826,0.3489042018859154,0.3907839702269082,9.134120781371808e-05,1.0,0.6156990018455409,0.3565874806518594,0.226284880886238,0.9467651545696856,0.0,0.5313660322427185,0.0354375819399795,0.1557028033681997,0.8558258658058264,0.0358823328066233,0.0368494496677147,0.2899126873768852,0.2098470717991079,0.0139813320730521,0.0348195862322712,0.4879715014724403,0.1052548544139529,O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21,3,1.638625015,7500.000002728535
2640,0.1272736566055254,0.7250582182410199,0.0,0.2660816124886095,0.4584629788605191,0.0,0.0080765057435717,6.257541731269304e-05,0.3524254231372973,0.2096554776416344,0.1736003583326329,1.0,0.3535068295882472,0.3601665249679748,0.0871267304880827,0.9643284403513144,0.0,0.6979521618461219,0.0,0.0,0.4426262075461047,0.0,0.0,0.0921758278859818,0.0145070877644708,0.0,0.0019975381925243,0.7904882352091056,0.0,CCCCCCCCC(C)C(C)CCCCCCCC,2,1.838320677,4100.0000012989585
2641,0.4403957193620131,0.9376494457146052,0.00730814149132,0.0202682611844361,0.4343563748877691,0.0223844605761725,0.2091795715267584,0.0129703562241715,0.3504250196847139,0.383909197769243,0.0295314241124171,0.8921667053212192,0.8148751958161107,0.3574567096748214,0.283721142345725,0.8264914288956967,0.0064435405345243,0.4280544292457524,0.0216806451033566,0.0752629367336474,0.8538200103020991,0.0181055276248427,0.0435734779346319,0.069624159844815,0.0517037519942984,0.0045344860777466,0.5908965430648735,0.4882730813704504,0.0,CC(C)OP(C)(=S)Oc1cc(Cl)c(Br)cc1Cl,1,3.714232126,73.00000001950346
2642,0.574147982412631,0.7479667360529406,0.0184524634296007,0.3153615850386042,0.4379046311440476,0.0354438884111308,0.0109825167634414,0.0256834351528663,0.3488849862303855,0.4116176428812382,0.0292568759261472,1.0,0.5910517285854273,0.3572047614539688,0.2020032529863482,0.9498143666172268,0.0,0.3940419572851452,0.0167417970223235,0.0832601366526176,0.8558543690313799,0.0278117339610775,0.0255774860926774,0.1526838713254333,0.0562755487149115,0.0087483713277916,0.0348180160459136,0.4879711635868995,0.0784371580428665,CCCC(=O)c1ccc2c(c1)OCC(=O)N2C,2,1.82378526,3499.9999973768467
2643,0.573610459829563,0.9391055909288164,0.0359983372592489,0.2647233057464995,0.547393211583321,0.0707450846593678,0.0115880025156546,0.0181026178684754,0.3468283144509834,0.4184525332965983,0.0287893285198262,1.0,0.5917979986202974,0.3569679539712844,0.2604402055718707,0.9486368972075148,0.0174096151988763,0.4075978383992686,0.0326610513460605,0.1092568343946558,0.8570738375999888,0.0431424222822725,0.0442857400436261,0.3436071202964762,0.1131403119648061,0.0209147385950448,0.0348681351073712,0.4878634762594962,0.041486917898009,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,3,1.717480145,8000.000008494379
2644,0.5740790623910585,0.937989086019948,0.0183416140462004,0.2565985023880826,0.5125578133935911,0.0118621935246749,0.0126030085995242,0.0308352895099682,0.3472859288469455,0.3568806634586156,0.0678968903530615,1.0,0.4953067180036242,0.3558360226393395,0.1635370554860678,0.9431468511070568,0.0053748415262029,0.5390888672217172,0.0166412241159461,0.0,0.855645440735705,0.0208601163312768,0.0184493402039256,0.2506378628264098,0.0531290427330158,0.0112819549522427,0.0348051932714627,0.4880205838046076,0.0922142706777565,CCN(CC)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.695927877,70.99999994545958
2645,0.4413983161240062,0.93644303878608,0.0067578534808685,0.2605713228595227,0.4011229441435032,0.0118621935246749,0.0106083186997354,0.0059087712177403,0.3491244002745233,0.3319276913496661,0.0693810815382433,1.0,0.4404498856054729,0.3576406261145199,0.1423386076392617,0.9519015444055502,0.0,0.5312069077557493,0.0061313553995079,0.0243809785274503,0.8556435653608946,0.0185316383444945,0.0058262042173122,0.0823206614013115,0.0345428495674741,0.0096190975643118,0.0348050456012385,0.4880211747442666,0.0,C/C=C/C(=O)C1=C(C)CCCC1(C)C,2,1.81860095,2919.999997376866
2646,0.5744909785759347,0.9367952717941818,0.0,0.2481073789813695,0.4932316010612185,0.011091493833384,0.0119739183025794,0.0305499997847843,0.3524658694710761,0.3560025600454224,0.0491308074672149,1.0,0.4323205802264394,0.3565435601563473,0.1737629153574278,0.9466099958349088,0.0,0.5278646619421405,0.0,0.0524705134128119,0.604960474925644,0.0498399575377531,0.0076599856115607,0.2947135088134251,0.088255949006193,0.0597388311317389,0.017545804340658,0.5354780162857254,0.0626891328940117,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,2,2.448965722,1089.999999095677
2647,0.5742478690959392,0.7374014366456021,0.0178823808863991,0.2887076694441139,0.5318804411828305,0.0360730931208359,0.0660275990227526,0.0815423490794073,0.3526643702557261,0.3280055603502201,0.0090982735100735,1.0,0.5847613909156321,0.3570375533024612,0.1810942303621982,0.9489569136522594,0.0,0.4980342035687228,0.0162245649323826,0.1937631174055598,0.8534716791844476,0.0270964880054891,0.0397313054517935,0.2161690690469835,0.0391923478606474,0.023910046043917,0.2040017896777499,0.4881905476813426,0.0959348971091847,OCCOCCN1CCN(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.719087757,799.9999997735608
2648,0.5740638206318815,0.7501826296040237,0.0147983926839406,0.2968729885906566,0.4040472948008793,0.0237243870493498,0.0660272763630207,0.0120055346543455,0.3488990447244005,0.3955762070396094,9.134120781371808e-05,1.0,0.6957688817111589,0.3574483505878097,0.320212576394952,0.9509277142251632,0.0,0.5395037166855594,0.0134264830013828,0.053162224019951,0.8558446328997603,0.0360563285066153,0.0249561547126837,0.1224038342836933,0.0426752498792811,0.0167247899127425,0.2040017838837595,0.4879716162513102,0.0984417261883691,O=C1C=CC(=O)N1c1ccccc1Cl,2,2.601257476,519.9999998661449
2649,0.5751769513381217,0.7715614019532191,0.0122528157722836,0.300896883897558,0.4311465930923073,0.0,0.0117213027315239,0.0046793881286322,0.3526838491267062,0.3433495390749581,0.0578631915832049,1.0,0.4883884173433666,0.356608035735086,0.1784464103126765,0.9469751842974586,0.0,0.440908708914755,0.0111168980442161,0.1261198527827194,0.7172388581578067,0.0642953057021609,0.013322256592029,0.2076410313016901,0.0768312661215753,0.0387696009951784,0.0176119747252957,0.5353122865303943,0.156729214280146,CCn1c2c(c3cc(N)ccc31)CCCC2,1,3.034381299,197.99999998594353
2650,0.4422703631646307,0.7078298093363464,0.0104119242265286,0.3001554837531262,0.4382178416363911,0.0235816948864559,0.0089386682269693,0.0127756549743119,0.349161647780258,0.3896889941746644,0.1137850977107842,1.0,0.4530308393938337,0.3591372858136306,0.1238849874213618,0.9592943559282032,0.0,0.4102483417427842,0.0094466694204486,0.0280895348853616,0.8565180196418033,0.0,0.012455563898061,0.0470875340487315,0.2148250357403746,0.0,0.0348392971328237,0.4879542807202726,0.0,O=C1CCCCCC=CCCCCCCCCO1,1,2.871886211,339.0000000282481
2651,0.5761070120665213,0.9390501811178538,0.0251786456580692,0.0205489298338709,0.5184024637641932,0.0462153613545281,0.142909782496221,0.0527063764447742,0.3490636444541861,0.4924449154884219,0.0870287263015384,0.8779147359397865,0.7093472463688125,0.3604707167878478,0.1753935393090234,0.8270220407050496,0.0126412114032163,0.5348611089856197,0.0560693953054003,0.0809527068308906,0.8568851603873576,0.0248360401690752,0.0732338374986831,0.0567487159051117,0.009937452469845,0.0343816572079084,0.1748353584009518,0.4876634937851081,0.1463694410134301,CS/C(C)=N/OC(=O)N(C)SN(C1CCCCC1)P1(=S)OCC(C)(C)CO1,3,1.755,8009.240619084928
2652,0.5736019970739157,0.7539451875005987,0.004762564579663,0.3234160394324726,0.4394858579591048,0.0,0.0124167948222621,6.257541731269304e-05,0.6191451850057637,0.3378893342143056,9.134120781371808e-05,1.0,0.4559417991963579,0.3559565195420688,0.2527507143424077,0.9437606442140386,0.0,0.5675284162624505,0.0043210430847147,0.0733252893414815,0.6040930869557283,0.0284434671188973,0.0068977726903275,0.2123495953073986,0.0456588129002588,0.0182632529725724,0.0174600369488062,0.5356918289837405,0.0763751545486879,c1ccc(Nc2cccc3ccccc23)cc1,2,2.039548813,2002.000000000898
2653,0.4422710607303366,0.9349720388560674,0.0104119242265286,0.2631029655249894,0.3803909143763813,0.0235816948864559,0.0080288607101042,0.0060968568336358,0.3417633030374944,0.3940349329264669,0.0686389859456524,1.0,0.4720202803063509,0.360037262852183,0.1209957500234507,0.9636937383040476,0.0,0.4378079781829432,0.0094466694204486,0.0280895348853616,0.8565468290933588,0.0,0.0121452812409014,0.0297581444920154,,0.0,0.0348392952764902,0.4879543547754255,0.0,C=COC(=O)CCCCC(C)(C)C,3,1.545233829,5250.999994890286
2654,0.5959627602042403,0.9361323649323806,0.0238207407114155,0.2536525445231082,0.5061578670329079,0.0243535917590549,0.0117023097102807,0.0263202709174498,0.3531391471861368,0.3903841101796264,0.0489378082471638,1.0,0.575129696710367,0.3566978443566865,0.201706819489642,0.9473511024416014,0.0122404340734424,0.4083215543845125,0.0216123992026005,0.0,0.8537210672505757,0.0240001529812373,0.0333461009114437,0.1981251388706219,0.0463244140048003,0.0167738371240392,0.034757333798742,0.4882127395517081,0.1553313328769148,CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,3,1.653113419,7499.999999809527
2655,0.5758756109025469,0.9378638494064722,0.0242720560581167,0.0293733775740828,0.4447280514214246,0.0336788742236962,0.1357960438552291,0.0288622885296107,0.3514606923046777,0.4591629505589621,0.0485664120816592,0.8591062029032689,0.7080694852002204,0.3596779568251018,0.1781853879437019,0.8493906411510782,0.0075394442534882,0.464958826854077,0.0346329986889603,0.0514484341479737,0.8547055365858871,0.0144410045370474,0.0464339712058808,0.0488379495220399,0.0217606316467063,0.0031415841091483,0.1745017059182644,0.4881259633025467,0.1412806999616796,CCOP(=O)(CC)Oc1cc(C)nc(SCC)n1,1,3.76391443,50.000000043131635
2656,0.5747671053607715,0.9349760756446676,0.0238959599358657,0.2618936427250288,0.3516607483046683,0.0482218681526068,0.0058270577594424,0.0499503609920876,0.3472660735993956,0.3766080555707432,0.0185727532186544,1.0,0.5875471549546852,0.3619552576845558,0.1174001828594454,0.972787281074106,0.0119837555257806,0.2651138886430457,0.0216806451033566,0.054203795485376,0.9952002972248396,0.0,0.0239242021023734,0.039234106710961,0.0072535438822354,0.0,0.034840108908476,0.4879409162203123,0.119171204072431,C[N+](C)(C)CC(O)CC(=O)[O-],2,1.663299687,3500.0000019740046
2657,0.6024008072749962,0.7522378568035073,0.0097864169916269,0.2736226771421632,0.4555417731942621,0.0,0.0661497789136685,6.257541731269304e-05,0.3545094149318246,0.3670420244418178,0.0082085776840723,1.0,0.6678908812865513,0.3572732154318869,0.3536615927777922,0.9501629744015616,0.0054602358303882,0.5326900533028198,0.008879150877319,0.0219728006738215,0.7398212756607876,0.0232857970840848,0.0368912881128266,0.1410396445894293,0.0779874486819142,0.0115157840980762,0.2040281576385093,0.5251143662585968,0.1328029283516337,Clc1cc(Cl)c(N=NC(Cl)c2ccccc2)c(Cl)c1,2,2.66766493,717.9999996440037
2658,0.3469402886455401,0.934969698303022,0.0,0.2399499495142385,0.2419520091259402,0.0,0.0665593941008101,0.009840400778366,0.3522354774096073,0.3252067742913513,0.0056875572180734,1.0,0.5845240895729156,0.3640870202506918,0.4352106317961742,0.981501166399972,0.0037644165305748,0.7336480089448439,0.0,0.0,0.5706538582431254,0.0,0.0219915663907375,,,0.0,0.2040351403638621,0.7961677386978154,0.0,ClCC(Cl)(Cl)Cl,2,2.3988465430000003,669.9999998198158
2659,0.5736243064477222,0.7046688093170099,0.0086858409707238,0.2890911864872394,0.176837903189174,0.0,0.0053462944996803,0.0127861782699873,0.3548488485506537,0.2353249095376697,0.0192231771562905,1.0,0.4834678753255075,0.3625040908727639,0.0948573660247206,0.9757773337069064,0.0,0.6799613538860124,0.0078806055925719,0.0550633054280542,0.5706127066861405,0.0,0.0060348842288359,0.0129087470659252,0.1566775071948538,0.0,0.0174633444313461,0.5356962625257021,0.2839887242595258,CC1CN1,0,3.477852083,18.99999999107707
2660,0.5759214139955622,0.7439521940673701,0.0125022268849343,0.2691362492501785,0.3614837019612162,0.0,0.1358648131298206,0.0101390340728975,0.3490574484295038,0.3794628766868274,9.134120781371808e-05,1.0,0.7486505402277234,0.3573619378657197,0.3339392635328199,0.8452855387884824,0.0,0.582072735548665,0.022869560532318,0.0219728006738215,0.6127565471648314,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0214203166402932,0.2040017848849957,0.535241014748726,0.2296964323093356,S=c1[nH]c2ccc(Cl)cc2[nH]1,1,3.090260405,149.99999996974182
2661,0.5765424128455943,0.7567915358286907,0.0308082107721847,0.2289966156761806,0.4270625695132509,0.0,0.2091795262338609,0.0101390340728975,0.3544862595944438,0.3591764087839771,0.0103079165089854,1.0,0.6389998144280401,0.357028550055506,0.2545125935920838,0.9487674886594902,0.0,0.547994457966303,0.0279520841938901,0.0439058102198116,0.719834977973451,0.0290274758142811,0.0307779792382162,0.1183370532733165,0.0878823097955552,0.0087666730836434,0.5908965426950933,0.5351794378599165,0.2932477111121874,Cc1nc(N)nc(N)c1-c1ccc(Br)cc1,1,3.0478836210000004,250.000000182603
2662,0.5784593154070812,0.9414202652712118,0.1177933054890239,0.0320192726506618,0.6345034920734679,0.1147173788776183,0.135958514682412,0.1303430414881694,0.3449566427629489,0.4596654797880796,0.0145387629168595,1.0,0.7975050157332483,0.3568426020098788,0.2431078713730116,0.8461013239668996,0.0298045866342459,0.5100124885029457,0.1128930874086312,0.164288744619897,0.8553523566739875,0.0502300395567985,0.1520432159627119,0.3802456897671222,0.1604168837273496,0.015338868204671,0.2040106140727187,0.4878236837962113,0.25086800302621,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,3,1.905031087,10001.000007715524
2663,0.581576512886745,0.7391676125781992,0.0379025713098042,0.3221280891715429,0.47153471609658,0.0593441834973329,0.0112665897135694,0.0374647383769423,0.34685047588728,0.4345933233201997,0.0103079165089854,1.0,0.6354122935721346,0.3569994147737343,0.219568368521311,0.9488479944586448,0.0165522196606517,0.417796938254819,0.0343887502020437,0.0841814017893836,0.9952017273794131,0.0094099417609976,0.0423395172153995,0.1512209059855765,0.0596824975372054,0.0060459814369954,0.0349643521435663,0.4852842476176052,0.0600776476204356,COCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O,3,1.768,5003.513126348912
2664,0.5735999723100809,0.9587961561319892,0.0188285595518517,0.0287695281391091,0.4895086740038903,0.0336788742236962,0.1357858179262422,0.0253736548596776,0.351600069356421,0.4388233684258651,0.1427514624247176,0.8565383695653739,0.5272866893320923,0.3607857347441863,0.1112887537262261,0.8682667868403481,0.0127803097402417,0.5312144104281891,0.0206066701388265,0.0,0.8546006107716073,0.009379707588937,0.0337382174648039,0.198449803484379,0.1030586821268862,0.0192381951286237,0.1650809717621877,0.4881258298733285,0.0551543712804876,CCCCNC1(P(=O)(OCCCC)OCCCC)CCCCC1,2,2.0638085580000003,3000.000000837818
2665,0.4405211364067796,0.9676507041729392,0.00730814149132,0.0157044818550665,0.5044654636458347,0.0223844605761725,0.1437070573478542,0.0456099610348696,0.3513505422784265,0.3777168192790437,0.048307904424099,0.8959160185205037,0.8036750174161478,0.3589499952037684,0.2977044001980505,0.8234982337226123,0.0196286146468905,0.5259452772122253,0.0398556060415581,0.110341814996653,0.8535450768224356,0.1821257311369266,0.0735756856689393,0.059487604669143,0.0274887336643547,0.129903290430878,0.2040474040769972,0.4882536227443774,0.0,COP(=S)(OC)SC(C)CSCC1CC2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,2,2.763,940.8750435762998