path: root/5x_cv/csv/smiles/RAT_electronic_cpsa.csv.~1~

SMILES,RHSA,FNSA-1,FPSA-1,PPSA-1,nHBDon,FNSA-2,FPSA-2,PPSA-2,WNSA-1,FNSA-3,FPSA-3,PPSA-3,WNSA-2,WNSA-3,TPSA,apol,bpol,RNCG,WPSA-1,DPSA-1,RPSA,RNCS,WPSA-2,DPSA-2,PNSA-1,THSA,RPCG,WPSA-3,DPSA-3,PNSA-2,nHBAcc,RPCS,PNSA-3
OC=Nc1scc(n1)c1ccc(o1)N(=O)=O, , , , , 1.0, , , , , , , , , , , 26.821964263916, 13.5580348968506, , , , , , , , , , , , , , 3.0, , 
Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C, , , , , 1.0, , , , , , , , , , , 50.0694465637207, 28.4305534362793, , , , , , , , , , , , , , 3.0, , 
COCCl, 0.882828772068024, 0.366902142763138, 0.633097887039185, 179.42008972168, 0.0, -0.185207009315491, 0.319578856229782, 90.5687255859375, 29.4680004119873, -0.078037902712822, 0.037920605391264, 10.7467088699341, -14.8750305175781, -6.2676682472229, 33.206356048584, 9.83596515655518, 7.80203485488892, 0.717675685882568, 50.8476943969727, 75.4399337768555, 0.117171235382557, 23.8313941955566, 25.6671981811523, 143.056442260742, 103.980155944824, 250.193893432617, 0.29079881310463, 3.04561972618103, 32.8626670837402, -52.4877128601074, 1.0, 1.15229904651642, -22.1159591674805
CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)CCC(OC1=O)[C@@H]23, , , , , 2.0, , , , , , , , , , , 55.0638236999512, 35.3561744689941, , , , , , , , , , , , , , 6.0, , 
OC(CN(CC=C)N=O)CO, 0.749786734580994, 0.351746797561646, 0.648253202438354, 252.591583251953, 2.0, -0.438044220209122, 0.807295322418213, 314.562286376953, 53.4045867919922, -0.0792604237794876, 0.0513610169291496, 20.0127983093262, -66.5068435668945, -12.0338563919067, 97.4954986572266, 23.167516708374, 14.7364835739136, 0.315609008073807, 98.4221954345703, 115.533584594727, 0.250213295221329, 7.84668684005737, 122.569053649902, 485.246002197266, 137.057998657227, 292.154083251953, 0.168862283229828, 7.79797792434692, 50.8965911865234, -170.683731079102, 3.0, 2.48042464256287, -30.8837909698486
ClC=C(C)C, 1.0, 0.367375284433365, 0.632624745368958, 219.780166625977, 0.0, -0.103861831128597, 0.178851336240768, 62.1347465515137, 44.3398895263672, -0.0357677228748798, 0.0223738569766283, 7.77290153503418, -12.5354709625244, -4.31693935394287, 0.0, 13.8875513076782, 8.07244873046875, 0.491586685180664, 76.3538284301758, 92.1503067016602, 0.0, 35.2691802978516, 21.5862331390381, 98.2173919677734, 127.629852294922, 347.410003662109, 0.290856301784515, 2.70038390159607, 20.1989669799805, -36.0826416015625, 0.0, 7.43165969848633, -12.4260654449463
[O-]C(=O)O.[K+], , , , , 1.0, , , , , , , , , , , 48.2327919006348, 3.00920701026917, , , , , , , , , , , , , , 3.0, , 
O=NN(c1ccccc1)c1ccccc1, 1.0, 0.39017790555954, 0.60982209444046, 284.672912597656, 0.0, -0.297215193510056, 0.464527577161789, 216.847518920898, 85.0253829956055, -0.0285172313451767, 0.0359249264001846, 16.7702236175537, -64.7674713134766, -6.21431541442871, 0.0, 30.7899303436279, 12.55006980896, 0.169691041111946, 132.889022827148, 102.532775878906, 0.0, 7.42771863937378, 101.227249145508, 355.591430664062, 182.140121459961, 466.813018798828, 0.0836502313613892, 7.82855892181396, 30.0824394226074, -138.743927001953, 1.0, 1.1621230840683, -13.3122148513794
OC1=NC(=O)N(/N=C/c2ccc(o2)N(=O)=O)C1, 0.716198801994324, 0.525184988975525, 0.474815011024475, 207.749069213867, 1.0, -0.86152172088623, 0.778894007205963, 340.794830322266, 100.540634155273, -0.0936994850635529, 0.0538956969976425, 23.581356048584, -164.928436279297, -17.9376888275146, 124.173492431641, 26.490758895874, 13.9892416000366, 0.211434304714203, 90.8978805541992, -22.0387306213379, 0.283801198005676, 7.41837596893311, 149.110305786133, 717.742370605469, 229.787796020508, 313.363372802734, 0.209901332855225, 10.3177127838135, 64.5783309936523, -376.947509765625, 5.0, 0.752526998519897, -40.9969787597656
O=N(=O)c1ccc2ccc3cccc4ccc1C2C34, 1.0, 0.533232390880585, 0.466767638921738, 238.381790161133, 0.0, -0.410547584295273, 0.35937488079071, 183.535507202148, 139.078887939453, -0.040566761046648, 0.0299597308039665, 15.3006639480591, -107.079963684082, -10.5807161331177, 0.0, 36.8651351928711, 11.0948629379272, 0.164554670453072, 121.74340057373, -33.9440498352051, 0.0, 7.03418159484863, 93.7329788208008, 393.205291748047, 272.325836181641, 510.707641601562, 0.17430254817009, 7.8141655921936, 36.0184173583984, -209.669784545898, 0.0, 1.77603185176849, -20.7177543640137
O=N(=O)c1ccc(s1)c1nc2ccccc2c(n1)N1CCOCC1, 0.931009292602539, 0.401520103216171, 0.598479926586151, 392.787170410156, 0.0, -0.666061341762543, 0.992788016796112, 651.574768066406, 172.950866699219, -0.0501370020210743, 0.0354491695761681, 23.2655754089355, -286.899444580078, -21.5960254669189, 45.2791519165039, 47.8678932189941, 26.4701042175293, 0.227870553731918, 257.789398193359, 129.266311645508, 0.0689906999468803, 5.425217628479, 427.633758544922, 1088.71618652344, 263.520874023438, 611.028869628906, 0.101270936429501, 15.2693843841553, 56.1708946228027, -437.141418457031, 4.0, 0.990483522415161, -32.9053192138672
OCCCN(N=O)C(=N)O, 0.651084184646606, 0.351673901081085, 0.648326098918915, 237.560455322266, 3.0, -0.433828085660934, 0.79978084564209, 293.056701660156, 47.2173385620117, -0.0860157385468483, 0.0616318881511688, 22.5832347869873, -58.247730255127, -11.5488634109497, 127.850166320801, 18.7471370697021, 11.4568634033203, 0.320731967687607, 87.0472030639648, 108.699661254883, 0.348915785551071, 3.83631467819214, 107.382209777832, 452.020538330078, 128.860794067383, 238.571090698242, 0.189187541604042, 8.27497673034668, 54.1012306213379, -158.963836669922, 4.0, 3.09384059906006, -31.5179958343506
N=c1[nH]c(=N)[nH]c(n1)c1ccc(o1)N(=O)=O, , , , , 5.0, , , , , , , , , , , 26.660343170166, 13.8976564407349, , , , , , , , , , , , , , 5.0, , 
Nc1ccc(O)c(c1)N(=O)=O, 0.812748849391937, 0.524349689483643, 0.475650310516357, 157.854202270508, 2.0, -0.521435737609863, 0.473007023334503, 156.976974487305, 57.7507629394531, -0.0892933234572411, 0.0466584675014019, 15.4845581054688, -57.4298286437988, -9.8345775604248, 62.1430931091309, 19.1667575836182, 7.15524196624756, 0.360040187835693, 52.3871154785156, -16.1618747711182, 0.187251150608063, 12.017144203186, 52.0959892272949, 330.026000976562, 174.016067504883, 269.727172851562, 0.219104617834091, 5.13886451721191, 45.1183586120605, -173.049026489258, 1.0, 1.91458201408386, -29.6338005065918
CC=C1CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23, 0.781741082668304, 0.281341165304184, 0.718658804893494, 433.367004394531, 2.0, -0.716542601585388, 1.83033883571625, 1103.734375, 102.305610656738, -0.0612692721188068, 0.0402325801551342, 24.2611255645752, -260.560272216797, -22.2796764373779, 131.61491394043, 52.9282379150391, 32.8717613220215, 0.153866082429886, 261.329772949219, 263.712097167969, 0.218258932232857, 4.77630519866943, 665.575988769531, 1535.82531738281, 169.654891967773, 471.406982421875, 0.11800279468298, 14.6299896240234, 61.207836151123, -432.090881347656, 7.0, 0.0, -36.9467124938965
O=NN1CCCC1, 1.0, 0.261242657899857, 0.738757371902466, 233.549133300781, 0.0, -0.0958849042654037, 0.271148979663849, 85.7204437255859, 26.1094055175781, -0.0281396694481373, 0.0254232008010149, 8.03723526000977, -9.58303642272949, -2.8123664855957, 0.0, 15.3763437271118, 10.3636560440063, 0.443878471851349, 73.8337173461914, 150.96044921875, 0.0, 4.44492197036743, 27.0994758605957, 116.03328704834, 82.5886840820312, 316.137817382812, 0.122495785355568, 2.54087424278259, 16.9332485198975, -30.3128452301025, 1.0, 2.75592517852783, -8.8960132598877
N=c1ccc2nc3c(C)cccn3c2[nH]1, 0.89655202627182, 0.165909692645073, 0.834090292453766, 364.519439697266, 3.0, -0.216988533735275, 1.09088277816772, 476.744567871094, 31.6874313354492, -0.0327368304133415, 0.0439853258430958, 19.2227458953857, -41.4430847167969, -6.25247383117676, 45.2094802856445, 37.0958595275879, 25.1641407012939, 0.225942447781563, 159.304611206055, 292.012542724609, 0.103447951376438, 0.512400686740875, 208.349945068359, 571.574279785156, 72.5069122314453, 391.81689453125, 0.143753379583359, 8.40084648132324, 33.5296020507812, -94.8297119140625, 4.0, 3.07835555076599, -14.3068571090698
C=CCN(N=O)CC=C, 1.0, 0.303220003843307, 0.69677996635437, 268.7685546875, 0.0, -0.19387723505497, 0.445517390966415, 171.849166870117, 45.1152534484863, -0.0340681187808514, 0.0339641831815243, 13.1009845733643, -28.8464508056641, -5.06889963150024, 0.0, 20.2299308776855, 12.55006980896, 0.243063971400261, 103.671943664551, 151.807678222656, 0.0, 1.45324146747589, 66.2872848510742, 246.633331298828, 116.960884094238, 385.729431152344, 0.0909933969378471, 5.05343532562256, 26.2420616149902, -74.7841567993164, 1.0, 1.1312837600708, -13.1410760879517
CC(=NCc1onc(n1)c1ccc(o1)N(=O)=O)O, , , , , 1.0, , , , , , , , , , , 29.5843448638916, 16.4736557006836, , , , , , , , , , , , , , 3.0, , 
Nc1ccc2c(c1)oc1ccccc21, 0.869007766246796, 0.351531565189362, 0.648468434810638, 288.786468505859, 1.0, -0.323471665382385, 0.596706509590149, 265.734985351562, 69.7172546386719, -0.0497294925153255, 0.0489202812314034, 21.7859706878662, -64.1522979736328, -9.86256694793701, 58.335578918457, 29.023136138916, 11.0948629379272, 0.335337489843369, 128.607055664062, 132.236740112305, 0.130992233753204, 7.02882289886475, 118.341407775879, 409.788635253906, 156.549713134766, 387.000579833984, 0.134866386651993, 9.70208072662354, 43.9323120117188, -144.053634643555, 1.0, 3.99791789054871, -22.1463413238525
CC(=Nc1nc(N=C(C)O)nc(n1)c1ccc(o1)N(=O)=O)O, , , , , 2.0, , , , , , , , , , , 36.6379318237305, 20.7040691375732, , , , , , , , , , , , , , 7.0, , 
CC(C)N=N(=O)C(C)C, 1.0, 0.167847990989685, 0.832152009010315, 297.851257324219, 0.0, -0.0953472927212715, 0.472710072994232, 169.196594238281, 21.5035266876221, -0.018033167347312, 0.0237180776894093, 8.4893856048584, -12.2152376174927, -2.31028509140015, 0.0, 22.897102355957, 16.9228973388672, 0.304534643888474, 106.609573364258, 237.77360534668, 0.0, 0.215262845158577, 60.5603523254395, 203.324157714844, 60.0776481628418, 357.928894042969, 0.149585291743279, 3.03859663009644, 14.9439783096313, -34.1275520324707, 1.0, 0.0, -6.45459222793579
OCCN(N=O)C(=NCCCl)O, 0.699743211269379, 0.422666639089584, 0.577333390712738, 234.116073608398, 2.0, -0.57854813337326, 0.79025673866272, 320.459197998047, 69.5035629272461, -0.0911525264382362, 0.0560517981648445, 22.7297210693359, -95.1368103027344, -14.9891777038574, 121.757972717285, 23.3539295196533, 14.2900695800781, 0.288075983524323, 94.9370574951172, 62.7193450927734, 0.300256788730621, 5.63620090484619, 129.950302124023, 555.06787109375, 171.396728515625, 283.754821777344, 0.172683864831924, 9.21719264984131, 59.6932373046875, -234.608657836914, 4.0, 0.456176668405533, -36.9635162353516
O=C1N(SC(Cl)(Cl)C(Cl)Cl)C(=O)C2CC=CCC12, 0.855962514877319, 0.616827189922333, 0.383172810077667, 196.746826171875, 0.0, -0.883908689022064, 0.549083709716797, 281.936676025391, 162.625869750977, -0.09075578302145, 0.0213978551328182, 10.9871053695679, -233.041625976562, -23.9276695251465, 73.9585723876953, 37.9251365661621, 17.6948623657227, 0.194431900978088, 101.023124694824, -119.973968505859, 0.144037470221519, 4.73984336853027, 144.765365600586, 735.795166015625, 316.720794677734, 439.509033203125, 0.188113421201706, 5.6415228843689, 57.5872611999512, -453.858459472656, 3.0, 0.0, -46.600154876709
Nc1ccc2ccccc2c1, 0.946765840053558, 0.38620337843895, 0.613796591758728, 229.22346496582, 1.0, -0.270771622657776, 0.430339843034744, 160.711196899414, 53.8623428344727, -0.0329840555787086, 0.0469988882541656, 17.5518207550049, -37.7635078430176, -4.60016298294067, 19.8803901672363, 24.7011375427246, 9.17886257171631, 0.431352555751801, 85.6039199829102, 84.9951019287109, 0.0532341524958611, 8.57545757293701, 60.0178909301758, 261.831359863281, 144.228363037109, 353.571441650391, 0.177004963159561, 6.55475950241089, 29.8697776794434, -101.120155334473, 1.0, 5.31753730773926, -12.3179559707642
Oc1ccc2ccccc2c1/N=N/c1ccccc1, 0.874275147914886, 0.393664062023163, 0.606335937976837, 331.670562744141, 1.0, -0.484453231096268, 0.746172726154327, 408.162414550781, 117.79125213623, -0.0444120578467846, 0.0488205328583717, 26.7052192687988, -144.956985473633, -13.2888736724854, 68.7724914550781, 39.163516998291, 14.4384841918945, 0.291004806756973, 181.42643737793, 116.333190917969, 0.125724852085114, 11.1549577713013, 223.268081665039, 673.162170410156, 215.337371826172, 478.235443115234, 0.177052527666092, 14.607967376709, 50.9989700317383, -264.999755859375, 2.0, 5.3894681930542, -24.2937488555908
COP(=O)(OC)N1CCOCC1, 0.837042272090912, 0.162957742810249, 0.837042272090912, 320.303100585938, 0.0, -0.22954523563385, 1.17907285690308, 451.184753417969, 23.8617649078369, -0.048316229134798, 0.0439344011247158, 16.8119640350342, -33.6121139526367, -7.0749044418335, 62.3575134277344, 27.833101272583, 31.4708976745605, 0.268623769283295, 122.5673828125, 257.945587158203, 0.162957742810249, 6.26543235778809, 172.650634765625, 539.022644042969, 62.3575134277344, 320.303100585938, 0.276905447244644, 6.43327665328979, 35.3006820678711, -87.8379211425781, 5.0, 0.0, -18.4887180328369
OCCN1CCN(/N=C\c2ccc(o2)N(=O)=O)C1=O, 0.765653312206268, 0.397728472948074, 0.602271556854248, 323.512542724609, 1.0, -0.700454711914062, 1.06068336963654, 569.750244140625, 114.758331298828, -0.0684537589550018, 0.0511392243206501, 27.4696350097656, -202.105255126953, -19.7512626647949, 125.880256652832, 34.0115165710449, 21.2084846496582, 0.223942279815674, 173.77604675293, 109.871124267578, 0.234346702694893, 4.73219537734985, 306.043579101562, 946.002258300781, 213.641418457031, 411.273712158203, 0.168795615434647, 14.7554235458374, 64.2398452758789, -376.252014160156, 5.0, 1.08291244506836, -36.7702102661133
c1ccc2ccoc2c1, 0.927993953227997, 0.33664134144783, 0.663358628749847, 218.285842895508, 0.0, -0.191882759332657, 0.378108888864517, 124.421112060547, 36.4520378112793, -0.0351893790066242, 0.036895327270031, 12.1408348083496, -20.7773571014404, -3.81035947799683, 23.6944160461426, 20.216344833374, 10.6616563796997, 0.604933142662048, 71.8294830322266, 107.510108947754, 0.0720060244202614, 14.3335371017456, 40.9422073364258, 187.562347412109, 110.775733947754, 305.367156982422, 0.138233885169029, 3.99508213996887, 23.7203063964844, -63.141242980957, 0.0, 0.908579349517822, -11.5794725418091
COc1cc2OC3OC=CC3c2c2oc3cccc(O)c3c(=O)c12, 0.733171343803406, 0.32941198348999, 0.67058801651001, 381.533813476562, 1.0, -0.693738758563995, 1.41225242614746, 803.506896972656, 106.633560180664, -0.0724948048591614, 0.0521312206983566, 29.6602745056152, -224.5693359375, -23.4672069549561, 151.813262939453, 44.4935150146484, 21.7404842376709, 0.170732736587524, 217.075256347656, 194.113525390625, 0.266828656196594, 4.79420232772827, 457.158569335938, 1198.21240234375, 187.420303344727, 417.140869140625, 0.103427432477474, 16.8753356933594, 70.906494140625, -394.705535888672, 2.0, 2.2468421459198, -41.2462196350098
O=NN(C)CCCC(=O)c1cccnc1, 0.867529213428497, 0.28093609213829, 0.719063937664032, 352.434478759766, 0.0, -0.274247646331787, 0.701944708824158, 344.043823242188, 67.4884262084961, -0.0532411709427834, 0.0325545594096184, 15.9559507369995, -65.8816833496094, -12.7899646759033, 64.927848815918, 31.1723098754883, 18.1076908111572, 0.300791144371033, 172.738540649414, 214.739395141602, 0.132470801472664, 11.2731065750122, 168.626052856445, 478.460723876953, 137.695068359375, 425.201690673828, 0.168137207627296, 7.82048273086548, 42.0510215759277, -134.416885375977, 3.0, 0.660961091518402, -26.0950698852539
CCN(CC)C(=S)SCC(=C)Cl, 1.0, 0.441392540931702, 0.558607459068298, 254.985168457031, 0.0, -0.314023435115814, 0.397414565086365, 181.406143188477, 91.9689865112305, -0.0361659824848175, 0.020087867975235, 9.16942405700684, -65.4302291870117, -7.53557968139648, 0.0, 32.4951019287109, 21.1248989105225, 0.370579421520233, 116.391998291016, 53.5045967102051, 0.0, 0.0, 82.8056945800781, 324.7470703125, 201.480575561523, 456.465759277344, 0.136465519666672, 4.18552827835083, 25.6779556274414, -143.340942382812, 1.0, 0.0514998771250248, -16.5085315704346
Cl.Cl.Nc1ccc(C)c(N)c1, , , , , 2.0, , , , , , , , , , , 26.8815155029297, 12.6384840011597, , , , , , , , , , , , , , 2.0, , 
[Na+].[Na+].[Na+].[O-]c1ccc2cc(cc(c2c1/N=N/c1ccc(c2ccccc12)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-], , , , , 1.0, , , , , , , , , , , 132.254730224609, 35.6472778320312, , , , , , , , , , , , , , 11.0, , 
CCO, 0.788130581378937, 0.279175788164139, 0.720824182033539, 215.817398071289, 1.0, -0.122227624058723, 0.315588355064392, 94.4883041381836, 25.026029586792, -0.0538201928138733, 0.041725505143404, 12.4927682876587, -10.9567956924438, -4.8245792388916, 63.4344749450684, 8.32275772094727, 6.559241771698, 0.904455125331879, 64.6165161132812, 132.231155395508, 0.211869403719902, 32.2230758666992, 28.2901439666748, 131.083709716797, 83.5862503051758, 235.969177246094, 0.478992462158203, 3.74038052558899, 28.6067314147949, -36.5953979492188, 1.0, 13.3195419311523, -16.1139621734619
Cl.Cl.Nc1ccc(cc1)Cc1ccc(N)cc1, , , , , 2.0, , , , , , , , , , , 40.1086883544922, 17.0113124847412, , , , , , , , , , , , , , 2.0, , 
[Na+].[Na+].[Na+].[Na+].Nc1cc(cc2cc(c(/N=N/c3ccc(cc3)c3ccc(cc3)/N=N\c3c([O-])c4c(N)cc(cc4cc3S(=O)(=O)O)S(=O)(=O)[O-])c([O-])c12)S(=O)(=O)O)S(=O)(=O)[O-], , , , , 4.0, , , , , , , , , , , 193.483856201172, 52.9201393127441, , , , , , , , , , , , , , 18.0, , 
ClCCN(C)CCCl, 0.983329176902771, 0.42659455537796, 0.57340544462204, 194.503662109375, 0.0, -0.281417012214661, 0.378265589475632, 128.310684204102, 49.0848236083984, -0.0725718513131142, 0.0262573920190334, 8.90671539306641, -32.3804054260254, -8.35026264190674, 5.65486669540405, 21.5947227478027, 14.8452768325806, 0.458673775196075, 65.977180480957, 49.7994155883789, 0.0166707988828421, 2.59373903274536, 43.523998260498, 223.769546508789, 144.704238891602, 333.553039550781, 0.0936203524470329, 3.02122807502747, 33.5236625671387, -95.458869934082, 1.0, 0.194319427013397, -24.6169452667236
CCN(CC)C(=O)C, 0.894607245922089, 0.206372201442719, 0.793627798557281, 267.431823730469, 0.0, -0.130122289061546, 0.500400066375732, 168.62174987793, 23.4338512420654, -0.0346865504980087, 0.0260500889271498, 8.77819919586182, -14.7755670547485, -3.9387059211731, 35.5145988464355, 21.1303081512451, 17.1496906280518, 0.445871531963348, 90.117546081543, 197.889801025391, 0.10539273917675, 15.0470294952393, 56.8211250305176, 212.46955871582, 69.5420379638672, 301.459289550781, 0.315970867872238, 2.9580237865448, 20.4666595458984, -43.8478126525879, 2.0, 1.31166529655457, -11.6884613037109
CC(O)c1ccccc1, 0.870717942714691, 0.315183728933334, 0.684816241264343, 244.619125366211, 1.0, -0.23335936665535, 0.507032155990601, 181.113922119141, 40.2157821655273, -0.0388539396226406, 0.0434662252664566, 15.5263109207153, -29.7754230499268, -4.95755767822266, 46.1800765991211, 21.5499305725098, 10.9320697784424, 0.524178326129913, 87.3789367675781, 132.034225463867, 0.12928207218647, 12.4947395324707, 64.6946258544922, 264.470825195312, 112.584907531738, 311.023956298828, 0.284417122602463, 5.54606103897095, 29.4050960540771, -83.3569030761719, 1.0, 6.35480833053589, -13.8787841796875
ClCOCCl, 0.924769461154938, 0.523719727993011, 0.476280242204666, 151.991302490234, 0.0, -0.325918287038803, 0.296396017074585, 94.5863571166992, 53.3348731994629, -0.089259959757328, 0.0502697341144085, 16.0421562194824, -33.1910514831543, -9.09010696411133, 24.007682800293, 11.3491716384888, 7.12882804870605, 0.542313277721405, 48.5037002563477, -15.1389665603638, 0.0752305239439011, 13.0196857452393, 30.1845455169678, 198.593902587891, 167.130264282227, 295.113891601562, 0.240013495087624, 5.11939811706543, 44.5269355773926, -104.007553100586, 1.0, 0.996349334716797, -28.4847793579102
O=Nc1ccc(cc1)Nc1ccccc1, 0.988217830657959, 0.492849916219711, 0.507150113582611, 235.800323486328, 1.0, -0.418913513422012, 0.431068390607834, 200.426010131836, 106.544357299805, -0.0336453281342983, 0.0338232666254044, 15.7261877059937, -90.5607757568359, -7.27345132827759, 5.47815227508545, 30.7899303436279, 12.55006980896, 0.30444672703743, 109.635772705078, 6.64889430999756, 0.0117821954190731, 1.6678055524826, 93.1884231567383, 395.200561523438, 229.151428222656, 459.473602294922, 0.157541796565056, 7.31191825866699, 31.3696403503418, -194.774566650391, 1.0, 2.20609831809998, -15.6434535980225
CN(CCCO)N=O, 0.782966256141663, 0.245769262313843, 0.754230737686157, 258.730407714844, 1.0, -0.173641622066498, 0.532881319522858, 182.798965454102, 28.9210510253906, -0.0592696331441402, 0.0498956851661205, 17.1161556243896, -20.433385848999, -6.97459077835083, 74.4510040283203, 17.5119304656982, 12.55006980896, 0.560007393360138, 88.7545700073242, 174.422012329102, 0.217033758759499, 19.8397769927979, 62.7071380615234, 242.364776611328, 84.3083953857422, 268.587799072266, 0.296840280294418, 5.87150573730469, 37.447940826416, -59.5658111572266, 2.0, 11.5836849212646, -20.3317832946777
O=NN(CC(=O)C)CC(=O)C, 0.765896677970886, 0.400056421756744, 0.599943578243256, 213.55012512207, 0.0, -0.353346347808838, 0.529894948005676, 188.616287231445, 50.6874084472656, -0.0853760540485382, 0.0246435645967722, 8.77188491821289, -44.7692108154297, -10.8172016143799, 83.3291549682617, 21.8339290618896, 14.4660701751709, 0.337355077266693, 76.0132369995117, 71.14990234375, 0.234103322029114, 12.7683534622192, 67.1380310058594, 314.390045166016, 142.40022277832, 272.621185302734, 0.164832636713982, 3.12235546112061, 39.1615219116211, -125.77375793457, 3.0, 0.4924575984478, -30.3896369934082
[Na+].[Na+].[Na+].[O-]c1c(/N=N/c2ccc(c3ccccc23)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-], , , , , 1.0, , , , , , , , , , , 132.254730224609, 35.6472778320312, , , , , , , , , , , , , , 11.0, , 
O=C1OC(O)C(=C1Cl)C(Cl)Cl, 0.602043092250824, 0.748275101184845, 0.251724898815155, 91.5619506835938, 1.0, -0.97379344701767, 0.327590852975845, 119.157279968262, 99.000846862793, -0.141514956951141, 0.043072197586298, 15.6669998168945, -128.838150024414, -18.7231960296631, 144.752090454102, 19.7463798522949, 7.4136209487915, 0.279274672269821, 33.3045692443848, -180.614227294922, 0.397956907749176, 6.89562034606934, 43.3420448303223, 473.363067626953, 272.176177978516, 218.986022949219, 0.2411278039217, 5.69868516921997, 67.1413879394531, -354.205810546875, 3.0, 2.17636251449585, -51.4743881225586
N=c1scc([nH]1)c1ccc(o1)N(=O)=O, , , , , 2.0, , , , , , , , , , , 25.5935516357422, 13.7644491195679, , , , , , , , , , , , , , 2.0, , 
COc1ccc(N)c(C)c1, 0.877004981040955, 0.234440669417381, 0.765559315681458, 330.096649169922, 1.0, -0.191921964287758, 0.626715660095215, 270.229553222656, 43.5870552062988, -0.0447519682347775, 0.0435447581112385, 18.7757873535156, -35.6820030212402, -8.32025623321533, 53.033447265625, 23.316722869873, 13.2812767028809, 0.425884425640106, 142.332290649414, 229.009674072266, 0.122995033860207, 15.1730098724365, 116.518562316895, 352.983154296875, 101.086982727051, 378.150207519531, 0.151603564620018, 8.09581279754639, 38.0721054077148, -82.7536087036133, 1.0, 3.57177710533142, -19.2963180541992
CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1, 0.926829874515533, 0.261757493019104, 0.738242506980896, 346.782653808594, 3.0, -0.380075335502625, 1.07193791866302, 503.532989501953, 57.758472442627, -0.0392408892512321, 0.0354865230619907, 16.6694679260254, -83.8660659790039, -8.65875434875488, 34.3709869384766, 32.4286880493164, 22.5313129425049, 0.18077327311039, 162.897964477539, 223.824462890625, 0.0731701105833054, 2.28941130638123, 236.529998779297, 682.069885253906, 122.95817565918, 435.369842529297, 0.120288386940956, 7.83032941818237, 35.1025161743164, -178.536895751953, 5.0, 0.0, -18.4330463409424
CN(C)N=C(O)CCC(=O)O, 0.635812401771545, 0.305134236812592, 0.694865763187408, 253.314468383789, 2.0, -0.405027449131012, 0.922347187995911, 336.243194580078, 40.5517044067383, -0.0878439247608185, 0.0456493087112904, 16.6415328979492, -53.8273010253906, -11.6742744445801, 132.765182495117, 23.167516708374, 16.0564842224121, 0.261501520872116, 92.3462142944336, 142.077270507812, 0.364187568426132, 8.90693092346191, 122.578018188477, 483.896636962891, 111.237190246582, 231.786483764648, 0.195351764559746, 6.06669807434082, 48.6651802062988, -147.653427124023, 5.0, 1.17341792583466, -32.0236473083496
OCCn1c(C)ncc1N(=O)=O, 0.817153871059418, 0.31586828827858, 0.684131741523743, 264.763122558594, 2.0, -0.394371151924133, 0.854159295558929, 330.564819335938, 47.3087577819824, -0.0659486204385757, 0.046664297580719, 18.0593662261963, -59.0664253234863, -9.87736797332764, 70.7625503540039, 24.9343090057373, 18.1076908111572, 0.315897226333618, 102.46492767334, 142.52018737793, 0.18284609913826, 10.0129861831665, 127.930587768555, 483.188842773438, 122.242935180664, 316.243499755859, 0.168025285005569, 6.98908376693726, 43.5818786621094, -152.6240234375, 3.0, 4.6686315536499, -25.5225143432617
O=NN(C)CC(=O)C, 0.855629026889801, 0.316709995269775, 0.683290004730225, 221.724548339844, 0.0, -0.187287241220474, 0.40406522154808, 131.11735534668, 33.3487205505371, -0.0620354078710079, 0.0256723314523697, 8.33055686950684, -19.7208499908447, -6.53216361999512, 46.8477325439453, 16.1783447265625, 11.3216562271118, 0.503872752189636, 71.9486236572266, 118.953567504883, 0.144370973110199, 23.6052951812744, 42.5469970703125, 191.891235351562, 102.770980834961, 277.647796630859, 0.246145218610764, 2.70322847366333, 28.4607677459717, -60.7738723754883, 2.0, 0.828280091285706, -20.1302108764648
ON=O.CCN=C(O)N(N=O)CCN(C)C, , , , , 2.0, , , , , , , , , , , 32.3634796142578, 23.1405181884766, , , , , , , , , , , , , , 4.0, , 
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O, 0.804766058921814, 0.409543603658676, 0.590456426143646, 261.670654296875, 1.0, -0.501903653144836, 0.723615825176239, 320.682464599609, 80.4330444335938, -0.0674693807959557, 0.0472095534205437, 20.9217052459717, -98.5722579956055, -13.250768661499, 86.5211791992188, 33.3451385498047, 11.0948629379272, 0.246772617101669, 115.963729858398, 80.1745376586914, 0.195233911275864, 4.69516229629517, 142.115814208984, 543.109497070312, 181.496109008789, 356.645568847656, 0.158551320433617, 9.271803855896, 50.821891784668, -222.427017211914, 3.0, 1.2515424489975, -29.9001865386963
O=NN1CCSCC1, 1.0, 0.309879690408707, 0.690120279788971, 222.598693847656, 0.0, -0.139421507716179, 0.310499876737595, 100.151908874512, 32.2395324707031, -0.0450202040374279, 0.0265676714479923, 8.56941699981689, -14.5052547454834, -4.68385124206543, 0.0, 18.2763442993164, 12.6436557769775, 0.358532518148422, 71.7993316650391, 122.646820068359, 0.0, 2.39704155921936, 32.3040542602539, 145.12239074707, 99.9518737792969, 322.550567626953, 0.101787149906158, 2.76407027244568, 23.0907096862793, -44.9704856872559, 1.0, 1.7248330116272, -14.5212926864624
O=N(=O)c1ccc(o1)c1cnc2ccccn12, 0.891436994075775, 0.478123635053635, 0.521876394748688, 249.228530883789, 0.0, -0.582376658916473, 0.635669529438019, 303.571868896484, 109.043678283691, -0.0546002462506294, 0.0395911335945129, 18.9072380065918, -132.820236206055, -12.4524526596069, 51.8456153869629, 29.7335510253906, 14.1244487762451, 0.244399026036263, 119.022178649902, 20.8946590423584, 0.108563013374805, 0.518266439437866, 144.974517822266, 581.693054199219, 228.333877563477, 425.716796875, 0.193092212080956, 9.02938556671143, 44.9822616577148, -278.121215820312, 2.0, 1.48775994777679, -26.0750255584717
Clc1cc(ccc1N)c1ccc(N)c(Cl)c1, 0.920279026031494, 0.521704435348511, 0.478295534849167, 226.18034362793, 2.0, -0.592293262481689, 0.543010950088501, 256.783477783203, 116.665260314941, -0.06522186845541, 0.0434709340333939, 20.5568943023682, -132.450561523438, -14.5851278305054, 37.6991119384766, 34.3479309082031, 10.4520702362061, 0.264956295490265, 106.958023071289, -20.5275592803955, 0.0797209739685059, 4.99430847167969, 121.429893493652, 536.872009277344, 246.707901000977, 435.189117431641, 0.10936301201582, 9.72111320495605, 51.3995475769043, -280.088531494141, 2.0, 2.45804333686829, -30.8426532745361
c1ccccc1, 1.0, 0.354385256767273, 0.645614743232727, 167.065704345703, 0.0, -0.13131707906723, 0.239231839776039, 61.9060173034668, 23.7303104400635, -0.0218861792236567, 0.0398719720542431, 10.3176698684692, -8.79324054718018, -1.46554017066956, 0.0, 14.5607576370239, 6.559241771698, 0.16666667163372, 43.2315902709961, 75.361442565918, 0.0, 2.26430296897888, 16.0194187164307, 95.8869323730469, 91.7042694091797, 258.769989013672, 0.16666667163372, 2.66990303993225, 15.9811553955078, -33.9809150695801, 0.0, 5.38303184509277, -5.66348600387573
Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1, 0.832205712795258, 0.287531971931458, 0.712468028068542, 331.402038574219, 2.0, -0.380307644605637, 0.942354381084442, 438.332885742188, 62.2107925415039, -0.0457586608827114, 0.0532933063805103, 24.7891960144043, -82.2838516235352, -9.90040397644043, 78.048942565918, 32.1947212219238, 17.3052768707275, 0.210286468267441, 154.150497436523, 197.657516479492, 0.167794317007065, 6.89330720901489, 203.889022827148, 615.231689453125, 133.744506835938, 387.097595214844, 0.143205851316452, 11.5306091308594, 46.0736808776855, -176.898773193359, 5.0, 5.55351591110229, -21.2844829559326
N=N[N][C@H]1C[C@@H](OC1CO)n1cc(C)c(O)nc1=O, 0.636542916297913, 0.360246390104294, 0.639753580093384, 353.157653808594, 4.0, -0.817111611366272, 1.45109045505524, 801.032958984375, 109.777015686035, -0.0928352847695351, 0.0562413968145847, 31.0464534759521, -248.996459960938, -28.2894725799561, 200.636093139648, 38.3102722167969, 25.1917266845703, 0.17326432466507, 194.950576782227, 154.2939453125, 0.36345711350441, 5.16628694534302, 442.187286376953, 1252.09594726562, 198.863708496094, 351.385284423828, 0.122939802706242, 17.1383056640625, 82.2935180664062, -451.063079833984, 9.0, 0.556745886802673, -51.2470626831055
Clc1ccc(Oc2ccc(cc2)N(=O)=O)c(Cl)c1, 0.961513459682465, 0.602276384830475, 0.397723585367203, 241.034439086914, 0.0, -0.606067836284637, 0.400227338075638, 242.551803588867, 221.203170776367, -0.0651031211018562, 0.0286235734820366, 17.3468894958496, -222.595687866211, -23.9109783172607, 23.3241901397705, 33.6535491943359, 11.6644487380981, 0.305923640727997, 146.075317382812, -123.966178894043, 0.0384865365922451, 7.13542079925537, 146.994903564453, 609.850158691406, 365.000610351562, 582.710876464844, 0.125786408782005, 10.5128231048584, 56.8016662597656, -367.298370361328, 0.0, 0.78325092792511, -39.454776763916
N=c1[nH]nc(s1)c1ccc(o1)N(=O)=O, 0.813855409622192, 0.575493812561035, 0.424506217241287, 176.011428833008, 3.0, -0.779816389083862, 0.575222373008728, 238.502304077148, 98.9359817504883, -0.0809497833251953, 0.0534376390278339, 22.1566486358643, -134.062088012695, -13.9164772033691, 77.1804428100586, 24.2667579650879, 12.0112419128418, 0.213544145226479, 72.9789581298828, -62.6034164428711, 0.186144590377808, 1.15548408031464, 98.8893203735352, 561.834655761719, 238.614837646484, 337.445831298828, 0.173348411917686, 9.18672847747803, 55.7205543518066, -323.332366943359, 3.0, 1.27021670341492, -33.563907623291
O=NN(CC(C)C)C(=N)O, 0.784992873668671, 0.324454218149185, 0.675545752048492, 244.817611694336, 2.0, -0.317256808280945, 0.660560071468353, 239.386795043945, 42.6117286682129, -0.0583337545394897, 0.0420321226119995, 15.2324295043945, -41.6664695739746, -7.66118001937866, 77.9185256958008, 21.0387229919434, 13.6432771682739, 0.342060387134552, 88.7218322753906, 127.235481262207, 0.215007126331329, 5.36756181716919, 86.7537078857422, 354.360565185547, 117.582122802734, 284.481201171875, 0.238686218857765, 5.52022838592529, 36.3725662231445, -114.973785400391, 3.0, 0.983333110809326, -21.14013671875
C#CC(OC(=N)O)(c1ccc(Cl)cc1)c1ccccc1, 0.822999060153961, 0.509170413017273, 0.490829586982727, 301.898468017578, 2.0, -0.837259411811829, 0.807100474834442, 496.429748535156, 192.629837036133, -0.066175103187561, 0.0500349998474121, 30.775426864624, -316.752777099609, -25.0354290008545, 108.86939239502, 41.0455169677734, 15.4544839859009, 0.198138728737831, 185.691116333008, -11.2810497283936, 0.177000939846039, 1.55176067352295, 305.343017578125, 1011.40960693359, 313.179534912109, 506.208618164062, 0.168767645955086, 18.9292888641357, 71.4782791137695, -514.979858398438, 3.0, 0.668746888637543, -40.7028541564941
Cl.Cl.Cc1cc(ccc1N)c1ccc(N)c(C)c1, , , , , 2.0, , , , , , , , , , , 43.2022743225098, 19.1977252960205, , , , , , , , , , , , , , 2.0, , 
OCCN(N=O)CC=C, 0.85961127281189, 0.294434607028961, 0.705565392971039, 267.362945556641, 1.0, -0.252696543931961, 0.605546772480011, 229.462463378906, 42.2782287597656, -0.0530655533075333, 0.045664981007576, 17.3040294647217, -36.2850074768066, -7.61974859237671, 53.1981010437012, 19.2719306945801, 12.55006980896, 0.459469020366669, 101.313003540039, 155.791564941406, 0.140388712286949, 11.7373847961426, 86.9512023925781, 325.217864990234, 111.571388244629, 325.736236572266, 0.244436547160149, 6.55709075927734, 37.4123916625977, -95.7553939819336, 2.0, 6.75929641723633, -20.1083602905273
OCC1O[C@H](O)C(N=C(O)N(C)N=O)[C@@H](O)[C@@H]1O, 0.421157449483871, 0.427998572587967, 0.572001397609711, 304.427795410156, 5.0, -1.14417552947998, 1.5291405916214, 813.831726074219, 121.231842041016, -0.13204899430275, 0.0705879330635071, 37.5679626464844, -324.091033935547, -37.403263092041, 308.068725585938, 32.9958953857422, 21.2521057128906, 0.147000581026077, 162.021057128906, 76.6404876708984, 0.578842520713806, 2.83001279830933, 433.133514404297, 1422.77917480469, 227.787307739258, 224.146347045898, 0.088468462228775, 19.9942359924316, 107.84642791748, -608.947448730469, 8.0, 1.00159704685211, -70.2784652709961
CCCCCCCCCCCN(C)N=O, 1.0, 0.108900383114815, 0.891099631786346, 509.395477294922, 0.0, -0.090052030980587, 0.736869156360626, 421.229888916016, 35.5866432189941, -0.0133614484220743, 0.0260405335575342, 14.8860235214233, -29.4273490905762, -4.36627626419067, 0.0, 41.4586181640625, 30.0413818359375, 0.200716927647591, 291.194976806641, 447.142761230469, 0.0, 1.61977887153625, 240.795303344727, 472.707977294922, 62.2527046203613, 571.648193359375, 0.0543557703495026, 8.5095682144165, 22.5240707397461, -51.4780769348145, 1.0, 1.0930370092392, -7.63804769515991
COc1cc(O)c2c(oc3c4c(OC5OC=CC45)cc(OC)c3c2=O)c1OC, 0.7283815741539, 0.245747670531273, 0.754252314567566, 483.660583496094, 1.0, -0.657160818576813, 2.01696753501892, 1293.37048339844, 101.050277709961, -0.071992352604866, 0.0542773976922035, 34.8051147460938, -270.221405029297, -29.6029148101807, 174.173965454102, 52.2846870422363, 29.9453125, 0.134424090385437, 310.144989013672, 326.076110839844, 0.271618396043777, 4.37185621261597, 829.367492675781, 1714.77160644531, 157.584487915039, 467.071105957031, 0.0814542099833488, 22.3186073303223, 80.969856262207, -421.401153564453, 2.0, 1.78932046890259, -46.1647453308105
CC(=O)O.N=c1[nH]c(C)c2c(c1)[nH]c1ccccc21, , , , , 3.0, , , , , , , , , , , 40.2126884460449, 20.4293117523193, , , , , , , , , , , , , , 5.0, , 
O=Nc1ccccc1C, 1.0, 0.469807744026184, 0.530192255973816, 181.603500366211, 0.0, -0.209064304828644, 0.235935404896736, 80.8134994506836, 55.1190567016602, -0.0338723883032799, 0.0263980720192194, 9.04196929931641, -24.5279636383057, -3.97399592399597, 0.0, 18.8895511627197, 8.61044883728027, 0.323617517948151, 62.2035255432129, 20.683141708374, 0.0, 15.5478296279907, 27.6805515289307, 152.423004150391, 160.920349121094, 342.523834228516, 0.248024508357048, 3.09709000587463, 20.6440696716309, -71.6095123291016, 0.0, 1.57560729980469, -11.6021003723145
O=NOCC(C)C, 0.94858193397522, 0.309274196624756, 0.690725803375244, 219.978698730469, 0.0, -0.146915912628174, 0.328118592500687, 104.49747467041, 31.3684864044189, -0.039111502468586, 0.0280097611248493, 8.92040061950684, -14.9011144638062, -3.96692895889282, 16.3753471374512, 15.7451372146606, 11.3928632736206, 0.455862015485764, 70.0576553344727, 121.482696533203, 0.0514180473983288, 7.46489906311035, 33.2798042297363, 151.286483764648, 98.4960098266602, 302.099365234375, 0.215010657906532, 2.84092211723328, 21.3764247894287, -46.7890014648438, 0.0, 6.09828090667725, -12.4560251235962
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1, 0.743030190467834, 0.408026397228241, 0.591973602771759, 398.388671875, 1.0, -0.772567987442017, 1.12085855007172, 754.319641113281, 184.798110961914, -0.0723696649074554, 0.0444794036448002, 29.9339179992676, -349.901641845703, -32.7767448425293, 172.936538696289, 51.9302749633789, 25.909725189209, 0.184134274721146, 268.109130859375, 123.793502807617, 0.256969809532166, 3.60782742500305, 507.644927978516, 1274.24536132812, 274.595153808594, 500.047302246094, 0.137058079242706, 20.1450443267822, 78.6375350952148, -519.92578125, 4.0, 1.93101072311401, -48.70361328125
CCN=c1[nH]c(nc(Cl)n1)NC(C)(C)C#N, 0.835628390312195, 0.354260861873627, 0.645739138126373, 317.262664794922, 4.0, -0.623063743114471, 1.13570725917816, 557.992370605469, 85.5159072875977, -0.0610741637647152, 0.0328691229224205, 16.1491603851318, -150.402893066406, -14.7428436279297, 80.7585678100586, 35.9554824829102, 23.6245193481445, 0.154014647006989, 155.876571655273, 143.208251953125, 0.164371579885483, 0.571549355983734, 274.151184082031, 864.1142578125, 174.054412841797, 410.558502197266, 0.0970291495323181, 7.93435859680176, 46.1559410095215, -306.121856689453, 6.0, 0.0366172306239605, -30.0067806243896
C1COC1=O, 0.573858976364136, 0.280699729919434, 0.719300270080566, 233.456069946289, 0.0, -0.16301254928112, 0.41772386431694, 135.576446533203, 29.5686740875244, -0.0798606649041176, 0.069536566734314, 22.5687866210938, -17.1716060638428, -8.41245555877686, 138.308319091797, 9.55117225646973, 7.24682807922363, 0.542436063289642, 75.7704925537109, 142.352188110352, 0.426141023635864, 18.8310680389404, 44.0026817321777, 188.483779907227, 91.103889465332, 186.251647949219, 0.454169511795044, 7.32492399215698, 48.4883575439453, -52.9073448181152, 2.0, 21.4388103485107, -25.9195728302002
O=NN1CCCCC1c1cccnc1, 0.936500549316406, 0.233478084206581, 0.76652193069458, 336.330932617188, 0.0, -0.181309789419174, 0.595250368118286, 261.181213378906, 44.9500923156738, -0.0332253202795982, 0.0324717499315739, 14.2478036880493, -34.9064521789551, -6.39666509628296, 27.8619995117188, 30.3703098297119, 17.1496906280518, 0.339541614055634, 147.573715209961, 233.886489868164, 0.0634994655847549, 9.46030807495117, 114.599876403809, 340.735473632812, 102.444435119629, 410.913360595703, 0.107928685843945, 6.25158500671387, 28.8262538909912, -79.5542678833008, 2.0, 1.28691840171814, -14.5784511566162
N=c1ccc2nc3ccccn3c2[nH]1, 0.88727867603302, 0.158748045563698, 0.841251969337463, 374.770629882812, 3.0, -0.200086817145348, 1.06031811237335, 472.362731933594, 31.5055694580078, -0.0342537388205528, 0.0484775044023991, 21.5963172912598, -39.709774017334, -6.7980899810791, 50.2163963317871, 34.0022735595703, 22.977725982666, 0.234623789787292, 166.957153320312, 304.049713134766, 0.112721316516399, 2.14908504486084, 210.433609008789, 561.499755859375, 70.7209167480469, 395.275146484375, 0.149167090654373, 9.6209774017334, 36.8560676574707, -89.1369857788086, 4.0, 5.70879507064819, -15.2597503662109
NCC(=O)O, 0.504451096057892, 0.369411826133728, 0.630588173866272, 166.098846435547, 2.0, -0.338755756616592, 0.578258097171783, 152.314956665039, 25.6302223205566, -0.109323494136333, 0.0737263783812523, 19.4197521209717, -23.5032691955566, -7.58499145507812, 130.529098510742, 9.55796527862549, 5.76403522491455, 0.360448062419891, 43.7509422302246, 68.7946548461914, 0.495548903942108, 10.0085220336914, 40.1202239990234, 241.544250488281, 97.30419921875, 132.873962402344, 0.297341287136078, 5.11522197723389, 48.2158966064453, -89.2293014526367, 3.0, 2.63697695732117, -28.796142578125
CN(C)/N=N/c1ccccc1, 1.0, 0.233550384640694, 0.766449630260468, 287.780731201172, 0.0, -0.156426936388016, 0.513351202011108, 192.749237060547, 32.9258308410645, -0.0171174053102732, 0.0378421284258366, 14.2086763381958, -22.0530014038086, -2.41320419311523, 0.0, 24.7147235870361, 14.0052766799927, 0.279443323612213, 108.053733825684, 200.088989257812, 0.0, 1.82712340354919, 72.3720245361328, 251.48323059082, 87.6917343139648, 375.472442626953, 0.130058914422989, 5.3349666595459, 20.6357917785645, -58.7340049743652, 3.0, 0.441739171743393, -6.42711400985718
NCC1(CCCCC1)CC(=O)O, 0.711482048034668, 0.267713010311127, 0.732286989688873, 275.467742919922, 2.0, -0.317617058753967, 0.868791699409485, 326.817321777344, 37.8833465576172, -0.0733679309487343, 0.0420996844768524, 15.8368301391602, -44.9451370239258, -10.382098197937, 108.533126831055, 29.8794803619385, 18.8825187683105, 0.279419660568237, 103.623954772949, 174.76091003418, 0.288517981767654, 8.18832302093506, 122.940368652344, 446.296813964844, 100.706825256348, 267.641448974609, 0.218680948019028, 5.95741271972656, 43.4359817504883, -119.479461669922, 3.0, 0.825266480445862, -27.5991497039795
OCCN(N=O)CC(C)O, 0.721575260162354, 0.316543519496918, 0.683456480503082, 244.223251342773, 2.0, -0.351831912994385, 0.759648442268372, 271.449371337891, 40.4190139770508, -0.083143562078476, 0.0475043244659901, 16.9749813079834, -44.9249420166016, -10.6164894104004, 99.4910507202148, 21.4075164794922, 14.7364835739136, 0.354784846305847, 87.2696380615234, 131.111022949219, 0.278424769639969, 11.0031137466431, 96.9984893798828, 397.17138671875, 113.112236022949, 257.844451904297, 0.189088404178619, 6.06576347351074, 46.6851272583008, -125.722030639648, 3.0, 2.72733068466187, -29.7101459503174
CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)[C@@H]23, 0.779126286506653, 0.251256138086319, 0.748743832111359, 465.296905517578, 2.0, -0.628648579120636, 1.87337410449982, 1164.18334960938, 97.0309906005859, -0.0551882609724998, 0.0418283045291901, 25.9936428070068, -242.773742675781, -21.3127994537354, 137.259017944336, 54.2618255615234, 35.0581741333008, 0.156761556863785, 289.152557373047, 309.157104492188, 0.220873683691025, 4.64743137359619, 723.466247558594, 1554.8486328125, 156.139785766602, 484.177673339844, 0.118500828742981, 16.1534042358398, 60.2896537780762, -390.665283203125, 7.0, 0.0, -34.2960090637207
ClCCN(CCCl)c1ccc(cc1)C[C@H](N)C(=O)O, 0.830385982990265, 0.387755513191223, 0.612244486808777, 380.855072021484, 2.0, -0.689892053604126, 1.08930134773254, 677.614868164062, 150.047149658203, -0.075014740228653, 0.0446872152388096, 27.7982959747314, -266.962890625, -29.0279502868652, 105.510726928711, 43.046272277832, 22.795726776123, 0.185648679733276, 236.916137695312, 139.646438598633, 0.169614017009735, 4.42527198791504, 421.519622802734, 1106.77172851562, 241.208648681641, 516.552978515625, 0.155233219265938, 17.2923126220703, 74.4622421264648, -429.156829833984, 4.0, 0.673698782920837, -46.663948059082
OCCN(N=O)CC(=O)C, 0.723374783992767, 0.350900620222092, 0.649099409580231, 223.322052001953, 1.0, -0.344117105007172, 0.636551201343536, 219.004852294922, 41.5360221862793, -0.0810587480664253, 0.0424459651112556, 14.6034955978394, -40.7330627441406, -9.59490489959717, 95.1726455688477, 20.0739307403564, 13.5080699920654, 0.402441173791885, 76.833740234375, 102.595016479492, 0.27662518620491, 8.49265098571777, 75.3484191894531, 337.398040771484, 120.727027893066, 248.876434326172, 0.21408998966217, 5.02431917190552, 42.4916839599609, -118.393173217773, 3.0, 5.94381713867188, -27.8881874084473
O=NN(C)C(=Nc1nc2ccccc2s1)O, 0.909998416900635, 0.429356336593628, 0.570643663406372, 274.504150390625, 2.0, -0.526871979236603, 0.700248539447784, 336.849670410156, 99.3540878295898, -0.0449505709111691, 0.0398218743503094, 19.1560344696045, -121.91943359375, -10.4016704559326, 43.2946395874023, 30.7451362609863, 15.7168626785278, 0.272187381982803, 132.048309326172, 67.9652709960938, 0.0900015980005264, 5.88345527648926, 162.039184570312, 590.297729492188, 206.538879394531, 437.748382568359, 0.197726115584373, 9.21487712860107, 40.7791938781738, -253.448089599609, 4.0, 1.56077313423157, -21.6231594085693
CC1CO1, 0.833146154880524, 0.198491886258125, 0.801508128643036, 180.853073120117, 0.0, -0.0812219530344009, 0.327973395586014, 74.0042343139648, 10.1059865951538, -0.0633468180894852, 0.036294873803854, 8.18961048126221, -4.13532257080078, -3.22523045539856, 37.6490592956543, 10.0827579498291, 8.47524166107178, 0.910916030406952, 40.8078651428223, 136.065170288086, 0.166853815317154, 34.2951316833496, 16.6983890533447, 92.3312377929688, 44.7879028320312, 187.991928100586, 0.192297324538231, 1.8479118347168, 22.483247756958, -18.3270015716553, 1.0, 0.507989287376404, -14.2936382293701
Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl, , , , , 0.0, , , , , , , , , , , 34.1111717224121, 9.88482761383057, , , , , , , , , , , , , , 0.0, , 
CCN(CC)c1ccc(/N=N/c2ccn(=O)cc2)cc1, 0.997913241386414, 0.267462223768234, 0.732537746429443, 434.239898681641, 0.0, -0.32581028342247, 0.892344057559967, 528.971252441406, 93.985725402832, -0.0261980853974819, 0.0358725972473621, 21.2648582458496, -114.489120483398, -9.20595741271973, 1.23700213432312, 44.271068572998, 25.6889324188232, 0.22601293027401, 257.412384033203, 275.691375732422, 0.00208675139583647, 0.279578477144241, 313.568023681641, 722.107788085938, 158.548522949219, 591.551391601562, 0.0705091059207916, 12.605562210083, 36.7947807312012, -193.136566162109, 3.0, 0.993402481079102, -15.5299215316772
O=N(=O)c1ccc(N)c(O)c1, 0.811862468719482, 0.452630877494812, 0.547369122505188, 200.20361328125, 2.0, -0.444283783435822, 0.537274956703186, 196.511611938477, 60.5518531799316, -0.0776741057634354, 0.0518545620143414, 18.9661235809326, -59.4351997375488, -10.3910522460938, 68.8124465942383, 19.1667575836182, 7.15524196624756, 0.365456938743591, 73.2257080078125, 34.6510963439941, 0.188137501478195, 10.2204580307007, 71.8753280639648, 359.011138916016, 165.552520751953, 296.943695068359, 0.221953719854355, 6.93697643280029, 47.375904083252, -162.499526977539, 1.0, 4.8757004737854, -28.4097805023193
CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O, , , , , 4.0, , , , , , , , , , , 88.5073394775391, 47.2186584472656, , , , , , , , , , , , , , 8.0, , 
[Na+].[Na+].CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)Cc2cccc(c2)S(=O)(=O)[O-])c2ccc(cc2)S(=O)(=O)[O-])C=C1)Cc1cccc(c1)S(=O)(=O)[O-], , , , , 0.0, , , , , , , , , , , 153.108963012695, 63.431037902832, , , , , , , , , , , , , , 10.0, , 
CCNC(=NCC)S, 0.95703911781311, 0.254431694746017, 0.74556827545166, 324.059326171875, 1.0, -0.189780473709106, 0.556118965148926, 241.715682983398, 48.0668258666992, -0.0298473313450813, 0.0387192964553833, 16.8292427062988, -35.8530197143555, -5.6387095451355, 18.6728420257568, 21.9015159606934, 17.3784847259521, 0.35941955447197, 140.8515625, 213.471252441406, 0.0429608933627605, 2.46648669242859, 105.061096191406, 324.203277587891, 110.588088989258, 415.974578857422, 0.177689522504807, 7.3147873878479, 29.8023090362549, -82.4875946044922, 2.0, 2.80522418022156, -12.9730653762817
ClCCl, 1.0, 0.56639438867569, 0.433605581521988, 141.455963134766, 0.0, -0.168700754642487, 0.129149556159973, 42.1327056884766, 60.2797927856445, -0.0843503773212433, 0.0444391779601574, 14.4974765777588, -17.9543552398682, -8.97717761993408, 0.0, 7.45358610153198, 3.0264139175415, 0.5, 46.1474456787109, -43.3199462890625, 0.0, 41.0836524963379, 13.7450313568115, 97.1682662963867, 184.775909423828, 326.231872558594, 0.500762104988098, 4.7295389175415, 42.0152587890625, -55.0355644226074, 0.0, 26.646110534668, -27.5177822113037
CCCCCCCCCCN(C)N=O, 1.0, 0.164707258343697, 0.835292756557465, 452.821899414062, 0.0, -0.127440094947815, 0.646296858787537, 350.365051269531, 48.4049911499023, -0.0160494856536388, 0.0246639382094145, 13.3706073760986, -37.4527320861816, -4.71670293807983, 0.0, 38.3650321960449, 27.8549671173096, 0.214513570070267, 245.480010986328, 363.532196044922, 0.0, 0.78974324464798, 189.936965942383, 419.451812744141, 89.2897186279297, 542.111633300781, 0.0580920092761517, 7.24836111068726, 22.0712184906006, -69.0867538452148, 1.0, 0.953554749488831, -8.70061206817627
CC1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@H]1C, 0.64787358045578, 0.38135027885437, 0.61864972114563, 378.930816650391, 2.0, -0.66195148229599, 1.07385814189911, 657.751770019531, 143.071868896484, -0.0875274688005447, 0.0440990887582302, 27.0112533569336, -248.34553527832, -32.8378410339355, 215.681915283203, 36.2251014709473, 19.1368980407715, 0.206675484776497, 232.099945068359, 145.348937988281, 0.35212641954422, 5.49741458892822, 402.881317138672, 1063.20544433594, 233.581893920898, 396.830810546875, 0.171162411570549, 16.544734954834, 80.6229400634766, -405.453704833984, 5.0, 4.70459079742432, -53.611686706543
ClCCCl, 1.0, 0.613016784191132, 0.386983245611191, 92.359619140625, 0.0, -0.210434973239899, 0.13284270465374, 31.7049961090088, 34.9182357788086, -0.105217486619949, 0.0202728249132633, 4.83842754364014, -11.9866514205933, -5.99332571029663, 0.0, 10.5471715927124, 5.21282815933228, 0.5, 22.0430717468262, -53.9464454650879, 0.0, 36.5765151977539, 7.56689453125, 81.9286041259766, 146.306060791016, 238.665679931641, 0.198054999113083, 1.15476655960083, 29.950231552124, -50.2236061096191, 0.0, 0.336342394351959, -25.1118030548096
ClCC(Br)CBr, 1.0, 0.688438355922699, 0.311561644077301, 92.4283752441406, 0.0, -0.309397369623184, 0.140021786093712, 41.5390815734863, 60.5881423950195, -0.102297678589821, 0.0157922860234976, 4.68496465682983, -27.2294731140137, -9.00302314758301, 0.0, 16.8939647674561, 8.46603488922119, 0.3819200694561, 27.4199466705322, -111.804832458496, 0.0, 22.9728851318359, 12.3230495452881, 133.325393676758, 204.233200073242, 296.661590576172, 0.173232227563858, 1.38984894752502, 35.0327568054199, -91.7863159179688, 0.0, 0.0, -30.3477916717529
OC(=N)N/N=C\c1ccc(o1)N(=O)=O, , , , , 3.0, , , , , , , , , , , 22.168758392334, 10.3912420272827, , , , , , , , , , , , , , 4.0, , 
OC1=NC(=O)CN(C1)CC(C)N1CC(=NC(=O)C1)O, 0.532808363437653, 0.445190608501434, 0.554809391498566, 268.637023925781, 2.0, -0.993527591228485, 1.23816275596619, 599.5146484375, 104.373481750488, -0.122639313340187, 0.0476642325520515, 23.07887840271, -232.929290771484, -28.7523860931396, 226.212768554688, 37.6366882324219, 26.0073127746582, 0.155459687113762, 130.0732421875, 53.077075958252, 0.467191606760025, 5.52971696853638, 290.283203125, 1080.57775878906, 215.559951782227, 257.984222412109, 0.117369838058949, 11.1747236251831, 82.4604644775391, -481.063079833984, 8.0, 0.815738201141357, -59.3815879821777
COc1ccc(cc1N)N(=O)=O, 0.919752538204193, 0.409945398569107, 0.590054631233215, 228.945526123047, 1.0, -0.396998524665833, 0.571419537067413, 221.714981079102, 61.7171592712402, -0.0581453330814838, 0.0422242172062397, 16.3833065032959, -59.7680130004883, -8.75376319885254, 31.1366024017334, 22.2603435516357, 11.2576560974121, 0.358369529247284, 88.8325500488281, 69.8836975097656, 0.0802474543452263, 4.26608991622925, 86.0270462036133, 375.753326416016, 159.061828613281, 356.870758056641, 0.132277294993401, 6.35684394836426, 38.9441261291504, -154.038345336914, 1.0, 0.798708975315094, -22.5608177185059
OC1=NN=C(CC1)c1ccc2N=C(O)C(C)(C)c2c1, 0.735846281051636, 0.432777255773544, 0.567222774028778, 290.371978759766, 2.0, -0.633921682834625, 0.83085423707962, 425.329895019531, 113.413963317871, -0.0757680684328079, 0.0393555574119091, 20.1468486785889, -166.126052856445, -19.8558444976807, 135.22526550293, 38.2123107910156, 16.8516902923584, 0.237119242548943, 148.646865844727, 68.8251800537109, 0.264153748750687, 8.00217056274414, 217.734359741211, 749.846313476562, 221.546798706055, 376.693511962891, 0.149858996272087, 10.3135499954224, 58.9339485168457, -324.516418457031, 4.0, 3.28866648674011, -38.7870979309082
BrC(Br)Br, 0.932469367980957, 0.83624655008316, 0.16375344991684, 50.636058807373, 0.0, -0.248822137713432, 0.0487242452800274, 15.0665769577026, 79.9600830078125, -0.0829407125711441, 0.0226424839347601, 7.00153923034668, -23.7918338775635, -7.9306116104126, 20.8819046020508, 11.57679271698, 4.96320676803589, 0.333333343267441, 15.6577501296997, -207.94921875, 0.0675306096673012, 25.6470794677734, 4.65890693664551, 92.0076904296875, 258.585266113281, 288.339416503906, 0.701427280902863, 2.16502523422241, 32.6485786437988, -76.9411163330078, 0.0, 14.6471376419067, -25.6470375061035
COP(=O)(C)OC, 0.808654725551605, 0.186914756894112, 0.81308525800705, 283.074890136719, 0.0, -0.162953302264214, 0.708852112293243, 246.786224365234, 22.6555252075195, -0.0521520860493183, 0.0392056442797184, 13.6494102478027, -19.7512111663818, -6.32123947143555, 66.6166763305664, 17.3171367645264, 22.1088638305664, 0.354584604501724, 98.5522689819336, 218.000686645508, 0.191345259547234, 6.34164905548096, 85.9184036254883, 303.518280029297, 65.0742034912109, 281.532409667969, 0.359123289585114, 4.75202989578247, 31.8061122894287, -56.7320442199707, 3.0, 0.553937911987305, -18.156702041626
ClCCNP1(=O)OCCCN1CCCl, 0.891090571880341, 0.343510001897812, 0.656489968299866, 317.822631835938, 1.0, -0.46659579873085, 0.891722083091736, 431.704193115234, 80.5105590820312, -0.0669021755456924, 0.0370446182787418, 17.9341926574707, -109.358932495117, -15.6802749633789, 52.7256927490234, 34.115894317627, 30.232105255127, 0.222961068153381, 153.865600585938, 151.52116394043, 0.108909450471401, 3.07959389686584, 208.998413085938, 657.594482421875, 166.301483154297, 431.3984375, 0.242115512490273, 8.68237590789795, 50.3231468200684, -225.890289306641, 4.0, 2.32965803146362, -32.3889541625977
ClCCOP(=O)(OCCCl)OCCCl, 0.857586145401001, 0.483827829360962, 0.516172170639038, 260.438140869141, 0.0, -0.764390051364899, 0.815490245819092, 411.461120605469, 123.171684265137, -0.0906511098146439, 0.0443885922431946, 22.3965644836426, -194.59651184082, -23.0777339935303, 71.8558654785156, 31.9395160675049, 28.5644836425781, 0.178247466683388, 131.405822753906, 16.31955909729, 0.142413839697838, 1.03048598766327, 207.605484008789, 797.139282226562, 244.118591308594, 432.700897216797, 0.287396132946014, 11.3003368377686, 68.1351928710938, -385.678161621094, 4.0, 5.43571138381958, -45.7386283874512
[I-].[K+], , , , , 0.0, , , , , , , , , , , 48.75, 0.0, , , , , , , , , , , , , , 0.0, , 
CC(=NO)CC, 0.823848843574524, 0.287025660276413, 0.712974369525909, 228.056259155273, 1.0, -0.146987065672874, 0.365117222070694, 116.788581848145, 29.3668174743652, -0.0387004837393761, 0.0396169126033783, 12.6721038818359, -15.038872718811, -3.95961165428162, 56.3447685241699, 14.9431371688843, 9.83886337280273, 0.520833790302277, 72.9474487304688, 136.246505737305, 0.176151156425476, 14.1949462890625, 37.3566970825195, 163.804748535156, 91.8097457885742, 263.521240234375, 0.483215779066086, 4.05337524414062, 25.0510730743408, -47.0161628723145, 0.0, 14.0569858551025, -12.3789701461792
O=N(=O)c1ccc2c(Cc3ccccc23)c1, 1.0, 0.471872985363007, 0.528127014636993, 237.479995727539, 0.0, -0.32871213555336, 0.36789932847023, 165.431289672852, 95.411865234375, -0.0383141525089741, 0.0309742074459791, 13.9280023574829, -66.4649963378906, -7.74705266952515, 0.0, 31.5851364135742, 11.0948629379272, 0.181901723146439, 106.786331176758, 25.2954502105713, 0.0, 8.26784610748291, 74.3885803222656, 313.241455078125, 212.184539794922, 449.664520263672, 0.181909739971161, 6.26292848587036, 31.1565189361572, -147.810180664062, 0.0, 1.13272154331207, -17.228515625
COc1ccc(C)cc1N, 0.908975541591644, 0.218775168061256, 0.781224846839905, 276.165344238281, 1.0, -0.188422843813896, 0.6728395819664, 237.850830078125, 27.3391036987305, -0.0344923660159111, 0.0461199507117271, 16.3035411834717, -23.5461444854736, -4.31031703948975, 32.177417755127, 23.316722869873, 13.2812767028809, 0.402958989143372, 97.6252822875977, 198.827651977539, 0.0910244509577751, 5.02640676498413, 84.0809860229492, 304.458862304688, 77.3376846313477, 321.325592041016, 0.144185394048691, 5.76335144042969, 28.496696472168, -66.608039855957, 1.0, 2.63148283958435, -12.1931552886963
CCOc1ccc(cc1)N=C(C)O, 0.837100923061371, 0.24827153980732, 0.751728475093842, 318.31591796875, 1.0, -0.270820081233978, 0.820002019405365, 347.226043701172, 44.5165672302246, -0.0466812364757061, 0.0373088866472244, 15.7982740402222, -48.5596580505371, -8.37022399902344, 68.9788589477539, 28.9723091125488, 17.4476909637451, 0.319197446107864, 134.789398193359, 213.186492919922, 0.16289909183979, 9.89942455291748, 147.03125, 461.903564453125, 105.129432678223, 354.466491699219, 0.200870364904404, 6.68970584869385, 35.5652275085449, -114.677505493164, 2.0, 2.31514883041382, -19.7669525146484
ClCCN(CCCl)c1ccc(CCCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)CC23C)cc1, 0.804547905921936, 0.389859825372696, 0.610140204429626, 560.234375, 2.0, -1.30510067939758, 2.04251456260681, 1875.44921875, 328.691711425781, -0.0782977119088173, 0.035176046192646, 32.2988586425781, -1100.33337402344, -66.0129852294922, 179.465286254883, 101.877685546875, 56.804313659668, 0.117232657968998, 514.410583496094, 202.262756347656, 0.195452094078064, 0.794599413871765, 1722.04870605469, 3073.80053710938, 357.971618652344, 738.74072265625, 0.078124113380909, 29.6570072174072, 104.192291259766, -1198.35131835938, 7.0, 0.235862210392952, -71.8934326171875
COC(C)(C)C, 0.933412194252014, 0.114905804395676, 0.885094225406647, 290.344055175781, 0.0, -0.0559989437460899, 0.431347578763962, 141.498168945312, 12.3648509979248, -0.0269444268196821, 0.0307837408035994, 10.098219871521, -6.02596712112427, -2.8994517326355, 21.8432884216309, 17.603515625, 15.0344839096069, 0.77616161108017, 95.2437286376953, 252.650650024414, 0.066587783396244, 16.9539222717285, 46.4167022705078, 159.867919921875, 37.6934089660645, 306.194183349609, 0.123332180082798, 3.3125946521759, 18.9370021820068, -18.3697528839111, 1.0, 0.0, -8.83878135681152
OCCN(N=O)C(=NCC)O, 0.736876606941223, 0.308108121156693, 0.69189190864563, 251.204635620117, 2.0, -0.383515775203705, 0.861228406429291, 312.685516357422, 40.6145782470703, -0.0757803842425346, 0.0458499118685722, 16.6466903686523, -50.554759979248, -9.98931217193604, 95.5319976806641, 21.8407230377197, 14.9632768630981, 0.31678780913353, 91.2046585083008, 139.340072631836, 0.263123393058777, 11.6470890045166, 113.526473999023, 451.928253173828, 111.864562988281, 267.537200927734, 0.1898432970047, 6.04390048980713, 44.160213470459, -139.242767333984, 4.0, 1.25376629829407, -27.5135231018066
OCCN(CCO)c1nc(nc2ccccc12)c1ccc(s1)N(=O)=O, 0.799130082130432, 0.432237148284912, 0.567762851715088, 366.281768798828, 2.0, -0.886664748191833, 1.16467380523682, 751.367858886719, 179.89485168457, -0.0741283223032951, 0.0449716225266457, 29.0126132965088, -369.025238037109, -30.8518218994141, 129.587509155273, 50.0034828186035, 26.7405185699463, 0.192262098193169, 236.299942016602, 87.4319152832031, 0.200869888067245, 7.16730690002441, 484.731170654297, 1323.38330078125, 278.849853515625, 515.544067382812, 0.10226733237505, 18.7169532775879, 76.8351364135742, -572.015441894531, 5.0, 2.07006216049194, -47.8225250244141
CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C, 0.926265954971313, 0.313224762678146, 0.686775267124176, 440.276733398438, 0.0, -0.392687052488327, 0.861003875732422, 551.970947265625, 128.729568481445, -0.0286909528076649, 0.0327507629990578, 20.9958038330078, -161.387084960938, -11.791449546814, 47.2692947387695, 46.2578582763672, 26.7821407318115, 0.229445099830627, 282.251892089844, 239.475128173828, 0.0737340375781059, 8.71026992797852, 353.856628417969, 803.714111328125, 200.801605224609, 593.80908203125, 0.153807818889618, 13.4599552154541, 39.3889541625977, -251.7431640625, 3.0, 0.725557327270508, -18.3931484222412
C1CCCO1, 0.904251098632812, 0.189398676156998, 0.81060129404068, 227.838973999023, 0.0, -0.0824676752090454, 0.352950751781464, 99.2052841186523, 14.9629888534546, -0.0390098094940186, 0.0349855944514275, 9.83354187011719, -6.51516103744507, -3.08187627792358, 26.9125270843506, 13.1763439178467, 10.6616563796997, 0.874144494533539, 64.0396118164062, 174.603912353516, 0.0957488939166069, 23.5254383087158, 27.8840274810791, 122.384803771973, 53.235050201416, 254.161483764648, 0.129341155290604, 2.76395320892334, 20.7981853485107, -23.1795196533203, 1.0, 3.43927240371704, -10.9646434783936
Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)C(Cl)[C@@H](Cl)C1Cl, 1.0, 0.829050660133362, 0.170949354767799, 65.636116027832, 0.0, -0.822722494602203, 0.169644489884377, 65.1351165771484, 122.217079162598, -0.13712041079998, 0.00990836229175329, 3.80432224273682, -121.284194946289, -20.2140331268311, 0.0, 27.6407585144043, 9.07924175262451, 0.16666667163372, 25.2010307312012, -252.678421020508, 0.0, 9.05337142944336, 25.0086708068848, 381.019958496094, 318.314544677734, 383.950653076172, 0.108260042965412, 1.46067202091217, 56.4517974853516, -315.884857177734, 0.0, 0.0, -52.6474761962891
C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4[C@H]3CC[C@]12C, 0.825255215167999, 0.261359632015228, 0.738640367984772, 404.192077636719, 2.0, -0.384030908346176, 1.08532726764679, 593.902954101562, 78.2614669799805, -0.047252468764782, 0.0480529926717281, 26.2951221466064, -114.994132995605, -14.1492691040039, 95.6222534179688, 52.8070335388184, 26.236967086792, 0.256248772144318, 221.178314208984, 261.173248291016, 0.174744784832001, 4.67051124572754, 324.990173339844, 804.048828125, 143.018844604492, 451.588653564453, 0.14821857213974, 14.3889770507812, 52.1521873474121, -210.145904541016, 1.0, 3.1936469078064, -25.8570671081543
OCc1cc(ccc1O)C(O)CNC(C)(C)C, 0.710851907730103, 0.262046635150909, 0.737953364849091, 403.092498779297, 4.0, -0.45576947927475, 1.28349900245667, 701.086059570312, 78.1862106323242, -0.0626463145017624, 0.0547480396926403, 29.9050388336182, -135.98681640625, -18.6916275024414, 157.941467285156, 40.3886528015137, 23.6173477172852, 0.224789306521416, 220.181335449219, 259.954681396484, 0.28914812207222, 7.20196199417114, 382.954437255859, 950.041137695312, 143.137817382812, 388.288848876953, 0.1252251714468, 16.3350391387939, 64.1243515014648, -248.955093383789, 3.0, 4.54041910171509, -34.2193145751953
O=NN(C)C(=O)c1n(C)cnc1N(C)N=O, 0.928505182266235, 0.288995981216431, 0.711004018783569, 299.312347412109, 1.0, -0.392980843782425, 0.966833412647247, 407.009216308594, 51.2149772644043, -0.0461737625300884, 0.0342847891151905, 14.432915687561, -69.6428527832031, -8.18277168273926, 30.0972671508789, 30.6611022949219, 22.1388988494873, 0.209897622466087, 126.001945495605, 177.6533203125, 0.0714948028326035, 0.88402533531189, 171.339233398438, 572.442932128906, 121.659042358398, 390.874145507812, 0.180019900202751, 6.07584476470947, 33.8707504272461, -165.433700561523, 5.0, 0.0, -19.4378337860107
ClCC1CO1, 0.865153193473816, 0.353315025568008, 0.646685004234314, 219.614379882812, 0.0, -0.191231355071068, 0.350017517805099, 118.866027832031, 40.7472305297852, -0.0872506275773048, 0.0437913574278355, 14.8715553283691, -22.0543918609619, -10.0624685287476, 45.7940139770508, 11.595965385437, 7.80203485488892, 0.684822261333466, 74.5810928344727, 99.6285095214844, 0.134846821427345, 31.3607597351074, 40.3669319152832, 183.808242797852, 119.985862731934, 293.806213378906, 0.18534879386425, 5.05038356781006, 44.5018882751465, -64.9422149658203, 1.0, 5.08286190032959, -29.6303329467773
CN=C(S)N(C)C, 0.944974064826965, 0.259094536304474, 0.740905463695526, 232.388229370117, 0.0, -0.169897615909576, 0.485838383436203, 152.385330200195, 25.4894752502441, -0.032875332981348, 0.0367399714887142, 11.5236511230469, -16.7143669128418, -3.23424434661865, 17.2591247558594, 18.8079299926758, 16.5120697021484, 0.412310391664505, 72.8895797729492, 151.122085571289, 0.0550259351730347, 6.7518105506897, 47.7963218688965, 205.674453735352, 81.2661285400391, 296.395233154297, 0.20513291656971, 3.61444330215454, 21.8351440429688, -53.2891273498535, 2.0, 0.464483082294464, -10.3114919662476
C[C@H]1OC(=O)c2c(O)c(cc(Cl)c2C1)C(=N[C@@H](Cc1ccccc1)C(=O)O)O, 0.630934119224548, 0.476738303899765, 0.523261666297913, 333.371856689453, 3.0, -1.26602458953857, 1.38957190513611, 885.301147460938, 193.508514404297, -0.102803699672222, 0.0404409728944302, 25.7650871276855, -513.880493164062, -41.7281150817871, 235.133193969727, 55.2942733764648, 25.2497253417969, 0.135113060474396, 212.392395019531, 29.6402072906494, 0.369065910577774, 2.71274590492249, 564.028503417969, 1691.88989257812, 303.731658935547, 401.970336914062, 0.11162219196558, 16.4150295257568, 91.2616882324219, -806.588684082031, 6.0, 0.547617316246033, -65.4966049194336
O=NN1CCOC1=O, 0.7327521443367, 0.408748030662537, 0.591251969337463, 187.959030151367, 0.0, -0.304441034793854, 0.440372437238693, 139.994430541992, 41.3082542419434, -0.0841997936367989, 0.0390741564333439, 12.4216756820679, -30.7669467926025, -8.50926876068115, 84.9581069946289, 12.5531721115112, 8.86482810974121, 0.402633428573608, 59.7521858215332, 58.0180168151855, 0.2672478556633, 10.5606861114502, 44.5042343139648, 236.776245117188, 129.941024780273, 232.941940307617, 0.48702672123909, 3.9488513469696, 39.1887969970703, -96.7818222045898, 3.0, 4.28857326507568, -26.7671203613281
OCCN(CCO)c1ccc(NC)c(c1)N(=O)=O, 0.802599370479584, 0.351603746414185, 0.648396253585815, 339.40576171875, 3.0, -0.600183129310608, 1.10680413246155, 579.361328125, 96.340950012207, -0.0694306418299675, 0.0456691049039364, 23.9056854248047, -164.452789306641, -19.0242958068848, 103.330207824707, 37.2034797668457, 22.4805183410645, 0.231047660112381, 177.663375854492, 155.357284545898, 0.197400644421577, 7.27745246887207, 303.269134521484, 893.529724121094, 184.048477172852, 420.1240234375, 0.122897759079933, 12.5135326385498, 60.2494468688965, -314.168426513672, 4.0, 1.26693761348724, -36.3437614440918
CCCN(N=O)C(=N)NN(=O)=O, 0.929492175579071, 0.444321125745773, 0.555678904056549, 201.477996826172, 2.0, -0.417729705572128, 0.522422969341278, 189.420074462891, 58.4123153686523, -0.0622893422842026, 0.0339716039597988, 12.3174200057983, -54.9164962768555, -8.18881797790527, 25.5647106170654, 20.9471378326416, 12.0528631210327, 0.293269574642181, 73.051872253418, 40.3760833740234, 0.0705077946186066, 7.49735164642334, 68.6799163818359, 340.880462646484, 161.101913452148, 337.015197753906, 0.206829950213432, 4.46604919433594, 34.9022827148438, -151.460388183594, 3.0, 0.390271365642548, -22.5848636627197
CC=C(C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)C12, 0.820355534553528, 0.204105272889137, 0.795894742012024, 501.342987060547, 2.0, -0.598317861557007, 2.33310008049011, 1469.64575195312, 80.9865417480469, -0.0469010509550571, 0.0371417254209518, 23.3959884643555, -237.405380249023, -18.6097774505615, 113.160049438477, 65.6781692504883, 45.7198295593262, 0.131751582026482, 315.801544189453, 372.774780273438, 0.179644465446472, 2.55895638465881, 925.746276855469, 1846.53283691406, 128.56819152832, 516.751098632812, 0.102167271077633, 14.7373943328857, 52.9394836425781, -376.887084960938, 8.0, 0.0578344129025936, -29.5434970855713
OCN(CO)c1nc(nc(n1)N(CO)CO)N(CO)CO, 0.502736151218414, 0.366789013147354, 0.633211016654968, 346.841613769531, 6.0, -1.25645267963409, 2.1690936088562, 1188.12194824219, 110.047912597656, -0.132655844092369, 0.0717310532927513, 39.2907180786133, -376.974243164062, -39.8008079528809, 272.376525878906, 39.2542724609375, 29.5777263641357, 0.110938206315041, 189.982650756836, 145.932769775391, 0.497263878583908, 2.60650014877319, 650.794372558594, 1876.34460449219, 200.908843994141, 275.373962402344, 0.0621478781104088, 21.5215091705322, 111.953010559082, -688.222595214844, 12.0, 0.234536036849022, -72.6622924804688
[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1C)c1ccc(/N=N/c2c([O-])ccc3cc(cc(c23)S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , , , , 1.0, , , , , , , , , , , 152.110198974609, 56.5097961425781, , , , , , , , , , , , , , 12.0, , 
Cc1c(cccc1C)N=c1cc(Cl)nc(SCC(=NCCO)O)[nH]1, 0.864035427570343, 0.336682796478271, 0.663317203521729, 439.136993408203, 4.0, -0.787014842033386, 1.55054092407227, 1026.50720214844, 147.563339233398, -0.0619554631412029, 0.042703203856945, 28.2708740234375, -344.937530517578, -27.1542091369629, 90.0128402709961, 54.5802383422852, 31.8037605285645, 0.168481737375259, 290.722595214844, 216.242309570312, 0.135964557528496, 6.40075731277466, 679.580261230469, 1547.53601074219, 222.894683837891, 572.018859863281, 0.0937473028898239, 18.716215133667, 69.287353515625, -521.028747558594, 6.0, 0.271678596735001, -41.0164794921875
CCCN(N=O)CCC, 1.0, 0.213307082653046, 0.786692917346954, 291.1181640625, 0.0, -0.107383422553539, 0.396038293838501, 146.555206298828, 29.2101268768311, -0.0244980026036501, 0.0225717481225729, 8.35274600982666, -14.7050123214722, -3.35473966598511, 0.0, 22.897102355957, 16.9228973388672, 0.32366344332695, 107.729187011719, 212.183212280273, 0.0, 0.514764487743378, 54.233211517334, 186.292785644531, 78.9349517822266, 370.053131103516, 0.0892886519432068, 3.09095978736877, 17.4183082580566, -39.7375717163086, 1.0, 1.80735182762146, -9.06556224822998
N=c1[nH]c(=N)[nH]c(=N)[nH]1, 0.572359561920166, 0.427640438079834, 0.572359561920166, 201.354919433594, 6.0, -0.623491287231445, 0.834488987922668, 293.571502685547, 52.9255447387695, -0.114944949746132, 0.0945216938853264, 33.2525367736816, -77.1643981933594, -14.2257919311523, 150.443023681641, 15.8807582855225, 8.53924179077148, 0.190814688801765, 70.8362426757812, 50.9118995666504, 0.427640438079834, 10.3182401657104, 103.277847290039, 512.914428710938, 150.443023681641, 201.354919433594, 0.129911124706268, 11.6981735229492, 73.6899337768555, -219.342956542969, 6.0, 5.05231666564941, -40.4373970031738
CC=O, 0.798932373523712, 0.375027656555176, 0.624972343444824, 181.111862182617, 0.0, -0.117002196609974, 0.194980651140213, 56.5037956237793, 31.4945583343506, -0.0624901913106441, 0.0354555398225784, 10.2747249603271, -9.82576179504395, -5.24788236618042, 58.2677574157715, 6.98917198181152, 5.33082818984985, 0.971684873104095, 52.4847373962402, 72.4319229125977, 0.201067641377449, 56.6179008483887, 16.3743381500244, 90.4100723266602, 108.679946899414, 231.524063110352, 0.373753756284714, 2.97753119468689, 28.3838710784912, -33.9062805175781, 1.0, 11.1781024932861, -18.1091461181641
O=NN1CCOCC1, 0.925250709056854, 0.253798484802246, 0.746201515197754, 233.123260498047, 0.0, -0.169097259640694, 0.497168600559235, 155.322067260742, 24.7712516784668, -0.0521574318408966, 0.035700935870409, 11.1534452438354, -16.5042381286621, -5.0906720161438, 23.352668762207, 16.1783447265625, 12.2796564102173, 0.5671706199646, 72.8307952880859, 153.833251953125, 0.0747492834925652, 13.2449474334717, 48.5246734619141, 208.150299072266, 79.2900085449219, 289.060607910156, 0.092858575284481, 3.48448443412781, 27.4481182098389, -52.8282279968262, 2.0, 0.245303258299828, -16.2946739196777
FCCl, 0.774154186248779, 0.60594230890274, 0.39405769109726, 86.4360427856445, 0.0, -0.219568938016891, 0.142790526151657, 31.3209190368652, 29.1542224884033, -0.102907471358776, 0.048991747200489, 10.7462768554688, -10.5643091201782, -4.95127582550049, 49.538990020752, 5.83058595657349, 3.80941390991211, 0.623035907745361, 18.9596347808838, -46.4766235351562, 0.225845813751221, 30.8645706176758, 6.87020349502563, 79.4830856323242, 132.912673950195, 169.809722900391, 0.522070586681366, 2.35718202590942, 33.3189010620117, -48.1621627807617, 0.0, 16.5990180969238, -22.5726222991943
O=NN(C)C(=O)Oc1ccccc1OC(C)C, 0.906736552715302, 0.334421157836914, 0.665578842163086, 333.596252441406, 0.0, -0.435935795307159, 0.867617428302765, 434.860473632812, 84.0111846923828, -0.0431898012757301, 0.0296780504286289, 14.8750019073486, -109.513053894043, -10.8498706817627, 46.7447891235352, 34.1031036376953, 21.7128982543945, 0.26088547706604, 167.202529907227, 165.980285644531, 0.0932634547352791, 2.75642681121826, 217.957397460938, 653.356811523438, 167.615982055664, 454.467468261719, 0.281941384077072, 7.45553350448608, 36.5222587585449, -218.496353149414, 2.0, 0.798000931739807, -21.6472587585449
C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)O, 0.730309724807739, 0.452521800994873, 0.547478199005127, 316.494903564453, 1.0, -0.74988853931427, 0.90724390745163, 524.473999023438, 151.23046875, -0.0787213891744614, 0.0263026114553213, 15.2054309844971, -250.608901977539, -26.3082847595215, 155.906860351562, 46.0302734375, 29.5117263793945, 0.197710931301117, 182.964416503906, 54.8939170837402, 0.269690304994583, 6.46953964233398, 303.196258544922, 957.981506347656, 261.600982666016, 422.189056396484, 0.176587790250778, 8.79019737243652, 60.7139434814453, -433.507507324219, 5.0, 1.02738785743713, -45.5085144042969
O=N(=O)c1ccccc1C, 1.0, 0.473869979381561, 0.526130020618439, 166.881210327148, 0.0, -0.246618255972862, 0.27381619811058, 86.8507308959961, 47.6746864318848, -0.044189065694809, 0.0262396391481161, 8.32285308837891, -24.8115501403809, -4.44573402404785, 0.0, 19.6915512084961, 8.90844917297363, 0.243461221456528, 52.9324226379395, 16.576171875, 0.0, 11.2392024993896, 27.5478553771973, 165.074645996094, 150.305038452148, 317.186248779297, 0.24844266474247, 2.63989424705505, 22.3390159606934, -78.2239151000977, 0.0, 0.89070326089859, -14.0161638259888
ClC(Cl)C(=O)O, 0.555730998516083, 0.75333571434021, 0.246664300560951, 70.2232360839844, 1.0, -0.646868526935577, 0.211803808808327, 60.2987480163574, 61.0573043823242, -0.14242148399353, 0.0529550202190876, 15.0758457183838, -52.4282188415527, -11.5431566238403, 126.479614257812, 10.8175859451294, 3.98441410064697, 0.382776528596878, 19.9919605255127, -144.245056152344, 0.444268971681595, 13.026743888855, 17.1665420532227, 244.456726074219, 214.468292236328, 158.2119140625, 0.354477733373642, 4.29196548461914, 55.6220359802246, -184.157989501953, 2.0, 8.27170276641846, -40.5461883544922
O=NN(C)CCOS(=O)(=O)c1ccc(C)cc1, 0.996336698532104, 0.385189861059189, 0.614810168743134, 320.519592285156, 0.0, -0.474929541349411, 0.758045673370361, 395.192687988281, 104.689208984375, -0.0454919971525669, 0.0273589342832565, 14.2630605697632, -129.079193115234, -12.3640880584717, 1.90979385375977, 35.2431030273438, 25.3148975372314, 0.21465077996254, 167.096786499023, 119.70817565918, 0.00366330379620194, 0.366780638694763, 206.02619934082, 642.788208007812, 200.811401367188, 519.421203613281, 0.241118758916855, 7.43577527999878, 37.9794464111328, -247.595489501953, 4.0, 0.0484798029065132, -23.7163867950439
[Na+].CCC1(c2ccccc2)C(=NC(=O)N=C1O)[O-], , , , , 1.0, , , , , , , , , , , 56.6607246398926, 16.58127784729, , , , , , , , , , , , , , 5.0, , 
O=NN1CCCCC1, 1.0, 0.250070363283157, 0.749929666519165, 269.965423583984, 0.0, -0.105061776936054, 0.315067082643509, 113.420272827148, 32.4068984985352, -0.0247593354433775, 0.0247220546007156, 8.89963436126709, -13.6150741577148, -3.20859026908875, 0.0, 18.4699306488037, 12.55006980896, 0.387785345315933, 97.1842346191406, 179.94319152832, 0.0, 2.11292600631714, 40.8298988342285, 151.2412109375, 90.0222473144531, 359.987670898438, 0.107013434171677, 3.20375895500183, 17.8126907348633, -37.8209457397461, 1.0, 2.29633569717407, -8.91305541992188
OC=C1CC2(C)[C@@H](CCC3[C@@H]2CCC2(C)[C@H]3CC[C@]2(C)O)CC1=O, 0.774946570396423, 0.189751282334328, 0.810248732566833, 475.305267333984, 2.0, -0.309019714593887, 1.31953155994415, 774.059020996094, 65.297004699707, -0.046993900090456, 0.0417645834386349, 24.4997940063477, -106.33952331543, -16.1714897155762, 132.020050048828, 60.7033767700195, 35.9406242370605, 0.239043235778809, 278.821899414062, 363.994018554688, 0.225053429603577, 2.32141876220703, 454.075775146484, 955.335083007812, 111.311233520508, 454.596435546875, 0.133360251784325, 14.3719835281372, 52.0671920776367, -181.276062011719, 3.0, 3.75560712814331, -27.5673961639404
CCN=C(O)Nc1ncc(s1)N(=O)=O, 0.810813903808594, 0.460307151079178, 0.539692878723145, 236.378768920898, 3.0, -0.63425076007843, 0.743635237216949, 325.702972412109, 88.3021469116211, -0.0692692771553993, 0.0423854067921638, 18.564281463623, -121.670288085938, -13.2881412506104, 82.8611526489258, 26.2671375274658, 16.0148620605469, 0.243494555354118, 103.530960083008, 34.769962310791, 0.189186081290245, 8.32827281951904, 142.653854370117, 603.496887207031, 201.608810424805, 355.126403808594, 0.160020217299461, 8.13092422485352, 48.9033622741699, -277.7939453125, 4.0, 3.83025312423706, -30.3390827178955
Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O, 0.736874341964722, 0.354258686304092, 0.645741283893585, 372.804138183594, 4.0, -0.690894544124603, 1.25935971736908, 727.062866210938, 118.076866149902, -0.0822349488735199, 0.0624696090817451, 36.0654144287109, -230.279922485352, -27.4094753265381, 151.909652709961, 38.6455154418945, 12.3944835662842, 0.154761627316475, 215.230026245117, 168.280883789062, 0.263125658035278, 2.99923372268677, 419.753295898438, 1125.93518066406, 204.523239135742, 425.417724609375, 0.101241655647755, 20.8215522766113, 83.5419006347656, -398.872344970703, 6.0, 1.35316324234009, -47.4764862060547
c1ccc(cc1)NNc1ccccc1, 0.959184288978577, 0.363921880722046, 0.636078119277954, 274.017700195312, 2.0, -0.356952250003815, 0.623896300792694, 268.769866943359, 67.5374298095703, -0.0270703174173832, 0.0450629182159901, 19.4127674102783, -66.2439880371094, -5.02376890182495, 17.583101272583, 31.3215160369873, 13.118483543396, 0.226301282644272, 118.044776916504, 117.242866516113, 0.040815707296133, 1.99287176132202, 115.784049987793, 422.542236328125, 156.774826049805, 413.209442138672, 0.15037402510643, 8.36287498474121, 31.0744590759277, -153.772369384766, 2.0, 2.14897155761719, -11.6616907119751
CCOC(=O)C=C, 0.831911742687225, 0.279806017875671, 0.720193982124329, 260.920257568359, 0.0, -0.197870939970016, 0.509300947189331, 184.515472412109, 36.7260055541992, -0.0507784485816956, 0.035081684589386, 12.7098007202148, -25.9715976715088, -6.6649374961853, 60.8969688415527, 15.7383441925049, 11.6196556091309, 0.441959112882614, 94.5292358398438, 159.548889160156, 0.168088242411613, 4.51855134963989, 66.8484115600586, 256.202453613281, 101.371383666992, 301.394683837891, 0.403482526540756, 4.60465478897095, 31.106409072876, -71.6869888305664, 2.0, 3.32451319694519, -18.3966083526611
CC(=Nc1ccc(cc1)c1ccccc1)O, 0.851845860481262, 0.365131705999374, 0.634868264198303, 344.114807128906, 1.0, -0.395167529582977, 0.68709272146225, 372.421783447266, 107.272644042969, -0.0472221560776234, 0.0397311002016068, 21.535270690918, -116.096923828125, -13.8734750747681, 80.3033142089844, 35.2103080749512, 15.5316905975342, 0.321722656488419, 186.518997192383, 146.204116821289, 0.148154124617577, 13.2120304107666, 201.862106323242, 586.612670898438, 197.910705566406, 461.722198486328, 0.202459469437599, 11.6726655960083, 47.1308822631836, -214.190887451172, 2.0, 4.87295389175415, -25.5956134796143
ClCCN(CCCl)P1(=O)NCCCO1, 0.890580236911774, 0.379494369029999, 0.620505630970001, 308.742004394531, 1.0, -0.515568971633911, 0.842999160289764, 419.447052001953, 93.9518585205078, -0.0726479738950729, 0.0389807187020779, 19.3954486846924, -127.639999389648, -17.9855422973633, 54.4434661865234, 34.115894317627, 30.232105255127, 0.222920119762421, 153.619277954102, 119.918807983398, 0.109419763088226, 2.95840644836426, 208.702270507812, 675.976257324219, 188.823196411133, 443.121734619141, 0.242071062326431, 9.65050029754639, 55.542552947998, -256.529174804688, 4.0, 2.76484966278076, -36.1471061706543
CN=N(=O)C, 1.0, 0.250293582677841, 0.749706387519836, 257.775085449219, 0.0, -0.10516070574522, 0.314988702535629, 108.304046630859, 29.5902824401855, -0.03827303647995, 0.0402622036635876, 13.8435430526733, -12.4323396682739, -4.52472591400146, 0.0, 10.5227575302124, 8.17724227905273, 0.427681505680084, 88.6320114135742, 171.715454101562, 0.0, 13.2512655258179, 37.2386894226074, 144.461944580078, 86.0596160888672, 343.834686279297, 0.163119152188301, 4.75989007949829, 27.0031394958496, -36.1578979492188, 1.0, 7.76150417327881, -13.1595973968506
Cl[H]c1ccccc1N, , , , , 0.0, , , , , , , , , , , 14.5067930221558, 3.26641392707825, , , , , , , , , , , , , , 1.0, , 
O=N(=O)c1ccc(s1)C1Nc2ccccc2C(=N1)O, 0.785549700260162, 0.483489155769348, 0.516510844230652, 287.785888671875, 1.0, -0.647680878639221, 0.691916644573212, 385.517272949219, 150.095199584961, -0.0710867121815681, 0.0505986772477627, 28.1922149658203, -201.067169189453, -22.0682811737061, 119.485916137695, 35.0603446960449, 14.9216556549072, 0.256904035806656, 160.346527099609, 18.3988037109375, 0.214450314640999, 11.5524930953979, 214.7998046875, 746.387512207031, 269.387084960938, 437.687042236328, 0.163838446140289, 15.7079401016235, 67.7998123168945, -360.870269775391, 2.0, 6.87194204330444, -39.607593536377
Cc1ccc(O)c(O)c1, 0.642648756504059, 0.39964485168457, 0.60035514831543, 196.191604614258, 2.0, -0.365776985883713, 0.549478054046631, 179.565368652344, 42.6794319152832, -0.0935213193297386, 0.0484565123915672, 15.8352289199829, -39.0625648498535, -9.98745918273926, 116.779739379883, 19.2583446502686, 8.74565601348877, 0.390879392623901, 64.1139678955078, 65.5906295776367, 0.357351243495941, 14.2709693908691, 58.6806297302246, 299.098571777344, 130.600982666016, 210.012847900391, 0.238082319498062, 5.17483568191528, 46.3973045349121, -119.533210754395, 0.0, 5.13519668579102, -30.5620746612549
Cl.NCCc1ccc([O])c(N=N)c1, , , , , 1.0, , , , , , , , , , , 27.0299301147461, 12.3100700378418, , , , , , , , , , , , , , 3.0, , 
ClC(Cl)Cl, 0.92471981048584, 0.813345789909363, 0.186654224991798, 53.6472778320312, 0.0, -0.29312402009964, 0.0672688558697701, 19.3340969085693, 67.1884994506836, -0.0977080091834068, 0.0308694634586573, 8.87235546112061, -24.2142543792725, -8.07141876220703, 21.6366729736328, 8.96679306030273, 2.35320711135864, 0.333333343267441, 15.4190464019775, -180.120727539062, 0.075280174612999, 23.0551013946533, 5.55691480636597, 103.582420349121, 233.768005371094, 265.778594970703, 0.712559044361115, 2.55005049705505, 36.9551315307617, -84.2483215332031, 0.0, 15.4174060821533, -28.0827751159668
OCCN(N=O)CC(O)CO, 0.653048634529114, 0.305950343608856, 0.694049656391144, 254.089202880859, 3.0, -0.447962373495102, 1.01620447635651, 372.028991699219, 41.0055160522461, -0.0892781838774681, 0.0612491369247437, 22.4230995178223, -60.0389175415039, -11.9656600952148, 127.017707824707, 22.2095165252686, 14.7364835739136, 0.269324749708176, 93.0211868286133, 142.081817626953, 0.346951365470886, 8.49075984954834, 136.198532104492, 536.026489257812, 112.007377624512, 239.078872680664, 0.143624931573868, 8.20901966094971, 55.107536315918, -163.997482299805, 4.0, 2.30034899711609, -32.6844367980957
CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OC/C/2=C/CN(C)CC[C@@H](OC1=O)C2=O, 0.759384274482727, 0.322467237710953, 0.67753279209137, 413.017242431641, 1.0, -0.777442812919617, 1.6334775686264, 995.751647949219, 119.828834533691, -0.0655494630336761, 0.0286246240139008, 17.4492855072021, -288.897766113281, -24.3581829071045, 146.676956176758, 57.355411529541, 38.2025871276855, 0.157188579440117, 251.771194458008, 216.444412231445, 0.240615740418434, 3.18282866477966, 607.000305175781, 1469.67309570312, 196.572814941406, 462.9130859375, 0.121882624924183, 10.6369113922119, 57.4075889587402, -473.921417236328, 7.0, 0.160987854003906, -39.9583015441895
C=CCN=C=S, 0.929558157920837, 0.472414702177048, 0.52758526802063, 168.970825195312, 0.0, -0.221963316202164, 0.247885122895241, 79.3906784057617, 48.4575538635254, -0.0390774644911289, 0.0336383730173111, 10.7734308242798, -22.7677059173584, -4.00833940505981, 22.5605621337891, 14.3739652633667, 7.92603492736816, 0.575069785118103, 54.1166305541992, 17.6695938110352, 0.070441871881485, 12.97389793396, 25.4266147613525, 150.47932434082, 151.301223754883, 297.711486816406, 0.286530375480652, 3.45042872428894, 23.2888507843018, -71.0886459350586, 1.0, 5.2263765335083, -12.515419960022
C=CCc1ccc(OC)c(OC)c1, 0.935589969158173, 0.212992057204247, 0.787007927894592, 359.806213378906, 0.0, -0.222132474184036, 0.820781826972961, 375.247039794922, 44.5187034606934, -0.0324024967849255, 0.0420329198241234, 19.2167148590088, -46.4291915893555, -6.77263355255127, 29.4471454620361, 30.2991027832031, 19.1368980407715, 0.331758260726929, 164.497085571289, 262.429992675781, 0.0644100531935692, 5.1964545249939, 171.556365966797, 476.802093505859, 97.3762359619141, 427.735290527344, 0.101118057966232, 8.78554439544678, 34.0305671691895, -101.555061340332, 0.0, 0.59148496389389, -14.813853263855
NCCCCCCCCCCC(=O)O, 0.805006206035614, 0.208436548709869, 0.791563451290131, 366.044342041016, 2.0, -0.278733372688293, 1.05852437019348, 489.49560546875, 44.5727844238281, -0.0488810539245605, 0.0397621877491474, 18.3873119354248, -59.6053009033203, -10.4528923034668, 90.17138671875, 37.4002380371094, 25.4417610168457, 0.247911497950554, 169.270645141602, 269.656585693359, 0.194993793964386, 7.4767918586731, 226.358474731445, 618.390869140625, 96.3877410888672, 372.260711669922, 0.193568557500839, 8.5028829574585, 40.9914779663086, -128.895248413086, 3.0, 0.840070843696594, -22.6041679382324
O=C=Nc1ccc(C)c(N=C=O)c1, 0.49884694814682, 0.534439444541931, 0.465560555458069, 176.382553100586, 0.0, -0.584705233573914, 0.509348034858704, 192.971923828125, 76.7109680175781, -0.105042442679405, 0.0485693253576756, 18.4010047912598, -83.9258880615234, -15.0773057937622, 189.867156982422, 23.6447582244873, 11.1152420043945, 0.238037869334221, 66.8244094848633, -26.0955085754395, 0.50115305185318, 13.9851760864258, 73.1094665527344, 414.493713378906, 202.478073120117, 188.993469238281, 0.308351367712021, 6.97141647338867, 58.197452545166, -221.52180480957, 4.0, 4.86801195144653, -39.796443939209
[Na+].[O-]/C=C\C=O, , , , , 0.0, , , , , , , , , , , 32.4843788146973, 5.19562101364136, , , , , , , , , , , , , , 2.0, , 
O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O, 1.0, 0.942942678928375, 0.0570573322474957, 19.0557231903076, 0.0, -0.944002211093903, 0.0571214444935322, 19.0771350860596, 105.175170898438, -0.118000276386738, 0.00642390782013535, 2.14542484283447, -105.293350219727, -13.1616687774658, 0.0, 12.576000213623, 5.02400016784668, 0.125, 6.36413526535034, -295.863555908203, 0.0, 4.9161639213562, 6.37128639221191, 334.350280761719, 314.919281005859, 333.975006103516, 0.550157845020294, 0.716518223285675, 41.5545692443848, -315.273132324219, 0.0, 0.0, -39.4091415405273
OC1=NC(=O)N(CC1)N=O, 0.644157469272614, 0.44743025302887, 0.55256974697113, 200.169067382812, 1.0, -0.439694195985794, 0.543015778064728, 196.708129882812, 58.7144622802734, -0.0983852446079254, 0.0517916418612003, 18.7615871429443, -57.6992874145508, -12.9106969833374, 128.904388427734, 16.0799655914307, 9.36203479766846, 0.353954076766968, 72.5114898681641, 38.0869026184082, 0.355842500925064, 12.7817068099976, 71.2577667236328, 355.987884521484, 162.082153320312, 233.34684753418, 0.35262069106102, 6.79640769958496, 54.4017601013184, -159.279754638672, 4.0, 2.66146683692932, -35.6401748657227
OC(=O)C(C)(C)Oc1ccc(cc1)C1CCCc2ccccc12, 0.857219159603119, 0.292804837226868, 0.707195162773132, 452.794036865234, 1.0, -0.476093083620071, 1.14988088607788, 736.231384277344, 120.033134460449, -0.0389534682035446, 0.0375216826796532, 24.0239124298096, -195.170761108398, -15.9686803817749, 91.4179153442383, 52.275447845459, 26.9245548248291, 0.2025196403265, 289.909301757812, 265.320617675781, 0.14278082549572, 0.686335980892181, 471.384979248047, 1041.05822753906, 187.473419189453, 548.849548339844, 0.179089859127998, 15.3817300796509, 48.9645538330078, -304.826904296875, 2.0, 0.304135262966156, -24.9406394958496
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1, 0.853532373905182, 0.328743427991867, 0.671256542205811, 469.162994384766, 0.0, -0.60009503364563, 1.22532558441162, 856.419799804688, 160.593338012695, -0.0445614531636238, 0.0385147966444492, 26.9192409515381, -293.150390625, -21.7685623168945, 102.370971679688, 49.9838600158691, 27.6121406555176, 0.170793071389198, 327.913238525391, 239.393539428711, 0.146467626094818, 2.18393278121948, 598.57958984375, 1275.845703125, 229.769454956055, 596.561462402344, 0.161237567663193, 18.8147296905518, 58.0646858215332, -419.425903320312, 4.0, 1.88123118877411, -31.1454448699951
Cc1ccccc1S(=O)(=O)N, 0.741162598133087, 0.432312995195389, 0.567687034606934, 193.995498657227, 1.0, -0.401905030012131, 0.527757167816162, 180.350296020508, 50.4851531982422, -0.0630505383014679, 0.0386819951236248, 13.2187852859497, -46.934139251709, -7.3629903793335, 88.4524230957031, 23.9251365661621, 15.6548633575439, 0.241771131753922, 66.2940216064453, 46.2613258361816, 0.258837401866913, 3.87368679046631, 61.6310501098633, 317.693176269531, 147.734176635742, 253.277267456055, 0.256616741418839, 4.51725149154663, 34.7650260925293, -137.342880249023, 3.0, 0.257979303598404, -21.5462417602539
[Na+].[Na+].Nc1ccc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2c(N)c3c(cc2S(=O)(=O)[O-])cc(c(/N=N/c2ccccc2)c3[O-])S(=O)(=O)O)c(N)c1, , , , , 4.0, , , , , , , , , , , 145.023818969727, 44.1781768798828, , , , , , , , , , , , , , 15.0, , 
CC(=NNc1ncc(s1)c1ccc(o1)N(=O)=O)C, 0.926138162612915, 0.418610006570816, 0.581389963626862, 317.014312744141, 2.0, -0.541901051998138, 0.752623736858368, 410.382904052734, 124.460716247559, -0.0446807853877544, 0.0327981747686863, 17.8838481903076, -161.117477416992, -13.2844467163086, 40.2746200561523, 34.6407241821289, 18.7972774505615, 0.221177265048027, 172.858291625977, 88.7589721679688, 0.073861837387085, 2.86598920822144, 223.769348144531, 705.865112304688, 228.255340576172, 504.995056152344, 0.181659206748009, 9.75152015686035, 42.2469253540039, -295.482208251953, 3.0, 1.47393774986267, -24.3630771636963
Cl.COc1ccccc1N, , , , , 1.0, , , , , , , , , , , 23.0699291229248, 12.6080703735352, , , , , , , , , , , , , , 1.0, , 
O=NN1CCCN(N=O)C1, 1.0, 0.324794709682465, 0.675205290317535, 230.476196289062, 0.0, -0.18734610080719, 0.389467805624008, 132.941879272461, 37.8433380126953, -0.0422335565090179, 0.027541559189558, 9.40110206604004, -21.8285636901855, -4.92082786560059, 0.0, 18.3783435821533, 11.9816560745239, 0.254487782716751, 78.6713027954102, 119.609992980957, 0.0, 1.84383988380432, 45.3787002563477, 196.891052246094, 110.8662109375, 341.342407226562, 0.170945376157761, 3.20899486541748, 23.8172054290771, -63.9491691589355, 2.0, 0.2849280834198, -14.4161043167114
ClC(=C(Cl)Cl)Cl, 0.955759048461914, 0.955759048461914, 0.044240977615118, 12.2649736404419, 0.0, -0.40477529168129, 0.0187365785241127, 5.1943621635437, 73.4568405151367, -0.101193822920322, 0.00936828926205635, 2.59718108177185, -31.1098442077637, -7.77746105194092, 12.2649736404419, 12.2399997711182, 1.67999994754791, 0.25, 3.4002320766449, -252.701141357422, 0.044240977615118, 16.4284343719482, 1.44003856182098, 117.410652160645, 264.966125488281, 264.966125488281, 0.5, 0.720019280910492, 30.651252746582, -112.216293334961, 0.0, 2.64168667793274, -28.0540733337402
O=C=Nc1ccc(cc1OC)c1ccc(N=C=O)c(OC)c1, 0.629344940185547, 0.440767914056778, 0.559232115745544, 341.393096923828, 0.0, -0.821002304553986, 1.04166126251221, 635.900512695312, 164.261306762695, -0.0844428762793541, 0.0503409467637539, 30.7315196990967, -305.963531494141, -31.4693908691406, 226.272933959961, 41.5695152282715, 21.5064830780029, 0.185992956161499, 208.409454345703, 72.3185653686523, 0.370655059814453, 1.90157556533813, 388.196685791016, 1137.09582519531, 269.074554443359, 384.194732666016, 0.181154012680054, 18.7605991363525, 82.2811660766602, -501.195343017578, 4.0, 3.37835049629211, -51.5496444702148
Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1, , , , , 0.0, , , , , , , , , , , 53.2782402038574, 29.8797607421875, , , , , , , , , , , , , , 1.0, , 
c1ccc2ccccc2c1, 1.0, 0.418697983026505, 0.581302046775818, 200.757583618164, 0.0, -0.207905307412148, 0.288646668195724, 99.6865844726562, 49.9391479492188, -0.0231663528829813, 0.0360590294003487, 12.4532918930054, -24.797384262085, -2.76310849189758, 0.0, 22.9343433380127, 8.74565601348877, 0.123182572424412, 69.3333358764648, 56.1566886901855, 0.0, 1.73939263820648, 34.4276084899902, 171.48844909668, 144.60090637207, 345.358489990234, 0.125589475035667, 4.30084991455078, 20.4539890289307, -71.8018646240234, 0.0, 2.72550868988037, -8.00069618225098
O1CC1, 0.778895616531372, 0.221104368567467, 0.778895616531372, 153.595962524414, 0.0, -0.0831281170248985, 0.292839676141739, 57.7471351623535, 8.59801864624023, -0.0831281170248985, 0.0475897826254368, 9.38456726074219, -3.23257827758789, -3.23257827758789, 43.6011428833008, 6.98917198181152, 6.28882789611816, 1.0, 30.2886810302734, 109.994827270508, 0.221104368567467, 43.6011428833008, 11.3875684738159, 74.139762878418, 43.6011428833008, 153.595962524414, 0.187773495912552, 1.85060954093933, 25.777193069458, -16.3926258087158, 1.0, 2.78726530075073, -16.3926258087158
CCC1CO1, 0.873582005500793, 0.158783257007599, 0.841216742992401, 258.295959472656, 0.0, -0.073451429605484, 0.389137834310532, 119.484939575195, 14.9700794219971, -0.0487918369472027, 0.0384110920131207, 11.7941417694092, -6.92499828338623, -4.60009241104126, 38.8166923522949, 13.1763439178467, 10.6616563796997, 0.805164992809296, 79.3098831176758, 209.541488647461, 0.126417979598045, 31.2538433074951, 36.6879005432129, 142.038238525391, 48.754467010498, 268.233734130859, 0.17561212182045, 3.62139630317688, 26.7756958007812, -22.5532932281494, 1.0, 3.07617974281311, -14.9815540313721
CN(CC(C)O)N=O, 0.868843793869019, 0.253479719161987, 0.746520280838013, 241.999755859375, 1.0, -0.183127358555794, 0.539326369762421, 174.833618164062, 26.637279510498, -0.0563681982457638, 0.0327572859823704, 10.6189413070679, -19.2441997528076, -5.92353296279907, 42.5169486999512, 17.5119304656982, 12.55006980896, 0.541738331317902, 78.4491500854492, 159.829147338867, 0.131156176328659, 16.8011932373047, 56.6758804321289, 234.198089599609, 82.1706161499023, 281.653411865234, 0.290908664464951, 3.4423463344574, 28.8918418884277, -59.3644638061523, 2.0, 3.34645771980286, -18.2728996276855
C=CCN(N=O)CC(=O)C, 0.889449834823608, 0.398221015930176, 0.601778984069824, 248.349243164062, 0.0, -0.303331673145294, 0.458385229110718, 189.171829223633, 67.8228225708008, -0.0617618709802628, 0.0285129752010107, 11.7670707702637, -51.6617889404297, -10.5189428329468, 45.6231422424316, 21.0319309234619, 13.5080699920654, 0.391176760196686, 102.49169921875, 84.006706237793, 0.11055015027523, 17.8467121124268, 78.0696563720703, 314.354309082031, 164.342544555664, 367.068664550781, 0.191126838326454, 4.85617351531982, 37.255687713623, -125.182495117188, 2.0, 0.649153590202332, -25.4886169433594
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1, 0.944017767906189, 0.333702087402344, 0.666297912597656, 376.9169921875, 0.0, -0.419664204120636, 0.83793717622757, 474.011352539062, 106.785789489746, -0.0371029190719128, 0.028669610619545, 16.2180652618408, -134.293960571289, -11.8730592727661, 31.6684970855713, 35.707893371582, 21.6081047058105, 0.26183408498764, 213.217575073242, 188.145599365234, 0.0559822283685207, 1.15579438209534, 268.142730712891, 711.410522460938, 188.771392822266, 534.019897460938, 0.233604103326797, 9.17437171936035, 37.2067565917969, -237.399169921875, 2.0, 0.0, -20.9886913299561
ClC=C, 1.0, 0.468122899532318, 0.531877100467682, 172.799209594727, 0.0, -0.10342712700367, 0.117512986063957, 38.1782760620117, 49.4106826782227, -0.0531090907752514, 0.0273593403398991, 8.88865566253662, -10.9168014526367, -5.60569953918457, 0.0, 7.70037889480591, 3.69962096214294, 0.631549954414368, 56.1399765014648, 20.7128143310547, 0.0, 52.9509315490723, 12.4035730361938, 71.7802658081055, 152.086395263672, 324.885620117188, 0.369666755199432, 2.88779640197754, 26.1430358886719, -33.6019859313965, 0.0, 10.2631206512451, -17.2543792724609
O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1, 0.850438416004181, 0.142020061612129, 0.857979953289032, 425.763122558594, 0.0, -0.195419877767563, 1.18058216571808, 585.850952148438, 34.9728889465332, -0.0400286987423897, 0.0443538837134838, 22.0101280212402, -48.1227684020996, -9.85719394683838, 74.2182846069336, 34.692310333252, 22.0676918029785, 0.208648279309273, 211.280288696289, 355.287231445312, 0.149561569094658, 8.9606351852417, 290.722106933594, 682.825927734375, 70.4758987426758, 422.020751953125, 0.157172471284866, 10.9222850799561, 41.8739318847656, -96.9749755859375, 5.0, 0.588200628757477, -19.8638019561768
Cc1cccc(/N=N/c2ccc(cc2)N(C)C)c1, 0.993335843086243, 0.324217230081558, 0.675782799720764, 447.996459960938, 0.0, -0.330762892961502, 0.689426243305206, 457.041107177734, 142.485595703125, -0.0194225367158651, 0.0340520814061165, 22.5741329193115, -145.362258911133, -8.53573417663574, 4.41786479949951, 41.0354804992676, 21.8845195770264, 0.275143414735794, 296.990142822266, 233.063232421875, 0.00666415318846703, 1.21554636955261, 302.986114501953, 676.313659667969, 214.933212280273, 658.511779785156, 0.0844603478908539, 14.9650621414185, 35.4499092102051, -219.272521972656, 3.0, 0.889814913272858, -12.8757762908936
C=CC(OC(=O)C)c1ccc2OCOc2c1, 0.759409129619598, 0.354136824607849, 0.645863175392151, 309.647674560547, 0.0, -0.522448360919952, 0.952824294567108, 456.814758300781, 81.4002456665039, -0.075266495347023, 0.046414315700531, 22.2525234222412, -120.087554931641, -17.3004055023193, 115.347023010254, 32.329517364502, 19.82448387146, 0.213877692818642, 148.455108642578, 139.863037109375, 0.240590840578079, 5.57935047149658, 219.011764526367, 707.293395996094, 169.784637451172, 364.085296630859, 0.175697669386864, 10.6685791015625, 58.3377113342285, -250.478637695312, 2.0, 0.861970901489258, -36.0851898193359
C=O, 0.624959826469421, 0.375040143728256, 0.624959826469421, 182.233520507812, 0.0, -0.114957742393017, 0.191563427448273, 55.8584289550781, 31.8882026672363, -0.114957742393017, 0.064277395606041, 18.7427959442139, -9.77440929412842, -9.77440929412842, 109.358840942383, 3.89558601379395, 3.14441394805908, 1.0, 53.1379013061523, 72.8746719360352, 0.375040143728256, 109.358840942383, 16.2878913879395, 89.3792266845703, 109.358840942383, 182.233520507812, 0.347584366798401, 5.46525621414185, 52.2635955810547, -33.5208015441895, 1.0, 27.6555805206299, -33.5208015441895
BrC=C, 1.0, 0.489789545536041, 0.510210454463959, 168.585556030273, 0.0, -0.0955788344144821, 0.099563829600811, 32.8982353210449, 53.4750862121582, -0.0487036220729351, 0.0228631850332022, 7.55453491210938, -10.4352712631226, -5.31744813919067, 0.0, 8.57037925720215, 4.56962108612061, 0.561984598636627, 55.7046356201172, 6.74755191802979, 0.0, 52.4925842285156, 10.8703508377075, 64.4797286987305, 161.837997436523, 330.423553466797, 0.394191086292267, 2.49619626998901, 23.6473598480225, -31.5814990997314, 0.0, 10.8393507003784, -16.0928249359131
ClC(Cl)C(F)(F)F, 0.902622401714325, 0.830540239810944, 0.169459730386734, 54.3996238708496, 0.0, -0.64059454202652, 0.130704060196877, 41.9583511352539, 85.5892868041992, -0.12517061829567, 0.0389955900609493, 12.5182857513428, -66.0149002075195, -12.8991508483887, 31.2599601745605, 10.2177934646606, 5.54220676422119, 0.216338753700256, 17.4632568359375, -212.218734741211, 0.097377598285675, 8.29987907409668, 13.4693851470947, 247.600723266602, 266.618347167969, 289.758026123047, 0.557038903236389, 4.01859474182129, 52.7003059387207, -205.642364501953, 0.0, 8.07585430145264, -40.1820182800293
NNc1scc(n1)c1ccc(o1)N(=O)=O, , , , , 2.0, , , , , , , , , , , 26.0267581939697, 12.0112419128418, , , , , , , , , , , , , , 3.0, , 
OCCN=C(O)N(CC)N=O, 0.710569620132446, 0.342924237251282, 0.657075762748718, 233.499206542969, 2.0, -0.428190588951111, 0.820454239845276, 291.557556152344, 43.305004119873, -0.0866488814353943, 0.0425334125757217, 15.1147232055664, -54.0725708007812, -10.9421548843384, 102.852325439453, 21.8407230377197, 14.9632768630981, 0.315409749746323, 82.9765472412109, 111.637245178223, 0.289430409669876, 9.23402118682861, 103.608238220215, 443.719879150391, 121.861953735352, 252.508834838867, 0.189249560236931, 5.37118530273438, 45.9063682556152, -152.162292480469, 4.0, 0.464228183031082, -30.7916469573975
OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl, 0.56871110200882, 0.843747138977051, 0.156252831220627, 78.5398483276367, 2.0, -1.71630322933197, 0.317840754985809, 159.761367797852, 213.175186157227, -0.164044469594955, 0.031960591673851, 16.0648612976074, -433.629028320312, -41.4463157653809, 216.785598754883, 34.7951736450195, 8.80882835388184, 0.162827834486961, 39.4777336120605, -345.566223144531, 0.431288868188858, 5.04985809326172, 80.3033981323242, 1022.45416259766, 424.106079101562, 285.860321044922, 0.13060587644577, 8.07493686676025, 98.5211486816406, -862.692810058594, 4.0, 1.49919319152832, -82.4562835693359
CCSCCC(N)C(=O)O, 0.732404053211212 0.732404053211212, 0.386696308851242 0.386696308851242, 0.61330372095108 0.61330372095108, 250.491943359375 250.491943359375, 2.0 2.0, -0.450485557317734 -0.450485557317734, 0.714474022388458 0.714474022388458, 291.81298828125 291.81298828125, 64.5069351196289 64.5069351196289, -0.0790537521243095 -0.0790537521243095, 0.0403979644179344 0.0403979644179344, 16.4997615814209 16.4997615814209, -75.1479644775391 -75.1479644775391, -13.1873893737793 -13.1873893737793, 109.29434967041 109.29434967041, 24.8323097229004 24.8323097229004, 16.7896919250488 16.7896919250488, 0.283540487289429 0.283540487289429, 102.308555603027 102.308555603027, 92.5533752441406 92.5533752441406, 0.267595946788788 0.267595946788788, 7.43699312210083 7.43699312210083, 119.185325622559 119.185325622559, 475.805023193359 475.805023193359, 157.938568115234 157.938568115234, 299.136169433594 299.136169433594, 0.236818790435791 0.236818790435791, 6.73900604248047 6.73900604248047, 48.7877235412598 48.7877235412598, -183.992050170898 -183.992050170898, 3.0 3.0, 0.983087360858917 0.983087360858917, -32.2879638671875 -32.2879638671875
CC(=N)S, 0.875958979129791, 0.416635185480118, 0.583364844322205, 177.298889160156, 1.0, -0.185164570808411, 0.25926399230957, 78.7966918945312, 38.4846458435059, -0.0641539841890335, 0.0432039648294449, 13.130744934082, -17.1036758422852, -5.92591190338135, 37.6991119384766, 10.853964805603, 7.74603509902954, 0.671462893486023, 53.8854827880859, 50.6732368469238, 0.124041020870209, 25.3135547637939, 23.9482479095459, 135.07275390625, 126.62565612793, 266.225433349609, 0.421717315912247, 3.9907557964325, 32.6287155151367, -56.2760581970215, 1.0, 14.8335084915161, -19.4979705810547
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O, 0.880518794059753, 0.319296777248383, 0.680703222751617, 434.880615234375, 0.0, -0.500161945819855, 1.066286444664, 681.218078613281, 130.322387695312, -0.0382915437221527, 0.0369807295501232, 23.6258640289307, -204.143295288086, -15.6288614273071, 76.3329162597656, 50.5798606872559, 26.4201393127441, 0.177294686436653, 277.83203125, 230.891616821289, 0.119481205940247, 5.13498687744141, 435.209533691406, 1000.75634765625, 203.989013671875, 562.536743164062, 0.149024114012718, 15.0938472747803, 48.089168548584, -319.538269042969, 4.0, 0.309316098690033, -24.4633026123047
COc1ccc2c(c1)[nH]c1[C@H]3CC4[C@H](CC(OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21, 0.860166072845459, 0.185403689742088, 0.81459629535675, 735.318481445312, 1.0, -0.699751198291779, 3.07445192337036, 2775.24145507812, 151.072174072266, -0.0422245934605598, 0.0420134700834751, 37.9246520996094, -570.177124023438, -34.4057960510254, 126.225074768066, 95.503303527832, 63.8826942443848, 0.0999284163117409, 663.756103515625, 567.958557128906, 0.139833942055702, 0.916363000869751, 2505.150390625, 3406.8916015625, 167.359909057617, 776.453308105469, 0.0778286159038544, 34.2337646484375, 76.0398864746094, -631.650329589844, 7.0, 0.364693135023117, -38.1152305603027
ClC(Cl)Br, 0.928811132907867, 0.821040749549866, 0.178959220647812, 52.494312286377, 0.0, -0.278718292713165, 0.0607511959969997, 17.8202171325684, 70.6449356079102, -0.0915818884968758, 0.0277641210705042, 8.14408111572266, -23.9818000793457, -7.87999439239502, 20.8819046020508, 9.83679294586182, 3.22320699691772, 0.36738058924675, 15.3982152938843, -188.342498779297, 0.0711888447403908, 24.9667930603027, 5.22722434997559, 99.5769653320312, 240.836822509766, 272.44921875, 0.710292398929596, 2.38891243934631, 35.0079002380371, -81.7567520141602, 0.0, 14.8322582244873, -26.8638191223145
C=CCN(N=O)CC(C)O, 0.899127006530762, 0.350557684898376, 0.649442315101624, 268.620819091797, 1.0, -0.312926322221756, 0.579726576805115, 239.78515625, 59.9732666015625, -0.0575092546641827, 0.0340091325342655, 14.0667791366577, -53.5353088378906, -9.83866024017334, 41.7228469848633, 22.3655166625977, 14.7364835739136, 0.438446432352066, 111.106330871582, 123.623970031738, 0.100872971117496, 13.2980766296387, 99.1793823242188, 369.217041015625, 144.996856689453, 371.894836425781, 0.235442072153091, 5.81826877593994, 37.8536224365234, -129.431869506836, 2.0, 2.68235731124878, -23.78684425354
OCCN(N=O)C(=N)O, 0.603754222393036, 0.385456562042236, 0.614543437957764, 215.545166015625, 3.0, -0.468575090169907, 0.747061491012573, 262.024597167969, 47.4183921813965, -0.0988002717494965, 0.066653698682785, 23.3781394958496, -57.6435356140137, -12.1542882919312, 138.979370117188, 15.6535511016846, 9.27044868469238, 0.324373096227646, 75.6003799438477, 80.3500061035156, 0.396245777606964, 5.73665952682495, 91.902587890625, 426.372772216797, 135.195159912109, 211.760955810547, 0.192047834396362, 8.19965648651123, 58.031379699707, -164.348175048828, 4.0, 3.50903391838074, -34.6532402038574
CN(C)/N=N\c1[nH]cnc1C(=O)N, 0.826285004615784, 0.205809891223907, 0.794190108776093, 329.185180664062, 3.0, -0.321044445037842, 1.23886334896088, 513.49853515625, 35.3588256835938, -0.0519384145736694, 0.0519555285573006, 21.5351333618164, -55.1565017700195, -8.92319297790527, 72.0034027099609, 27.2971019744873, 18.9028987884521, 0.186314940452576, 136.44450378418, 243.878692626953, 0.173714965581894, 2.92479920387268, 212.840850830078, 646.568725585938, 85.3064804077148, 342.488250732422, 0.139759227633476, 8.92613315582275, 43.063175201416, -133.070236206055, 7.0, 0.474685847759247, -21.528039932251
O=S1(=O)CCCO1, 0.850270688533783, 0.364251166582108, 0.635748863220215, 212.505447387695, 0.0, -0.247446984052658, 0.431883662939072, 144.361465454102, 40.6977043151855, -0.0756508037447929, 0.0485109314322472, 16.2152671813965, -27.6471977233887, -8.45244884490967, 50.0485229492188, 14.5867576599121, 14.9512424468994, 0.397013247013092, 71.0320816040039, 90.7508239746094, 0.149729296565056, 9.59920692443848, 48.2542686462402, 227.073104858398, 121.754615783691, 284.211547851562, 0.394151657819748, 5.42011594772339, 41.502311706543, -82.7116394042969, 3.0, 10.1966905593872, -25.2870426177979
Nc1ccc(cc1)c1ccc(N)cc1, 0.90818190574646, 0.315861225128174, 0.684138774871826, 299.330810546875, 2.0, -0.324228346347809, 0.702261567115784, 307.260070800781, 60.4659309387207, -0.0382180288434029, 0.0557970441877842, 24.4128456115723, -62.0676689147949, -7.31615209579468, 40.1731147766113, 31.3215160369873, 11.7984838485718, 0.294637829065323, 130.966033935547, 161.132247924805, 0.0918181017041206, 6.02239322662354, 134.435302734375, 449.119506835938, 138.19856262207, 397.356262207031, 0.120897382497787, 10.6813373565674, 41.1343574523926, -141.859436035156, 2.0, 3.61592102050781, -16.7215118408203
CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@@H](C)[C@@](C)(O)C(=O)OC/C(=C/C1)/C2=O, 0.739251673221588, 0.280638068914413, 0.719361960887909, 424.299530029297, 1.0, -0.749422669410706, 1.92100143432617, 1133.05969238281, 97.6330413818359, -0.0711163133382797, 0.0328838303685188, 19.3957920074463, -260.721618652344, -24.7411251068115, 153.79655456543, 58.1574096679688, 40.1185874938965, 0.141917109489441, 250.263595581055, 258.771453857422, 0.260748326778412, 2.55835700035095, 668.309936523438, 1575.08984375, 165.528091430664, 436.031066894531, 0.111287288367748, 11.4401741027832, 61.3421592712402, -442.030181884766, 8.0, 0.146993070840836, -41.9463653564453
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl, 0.967357277870178, 0.636970698833466, 0.363029301166534, 228.324401855469, 0.0, -1.32245934009552, 0.753710508346558, 474.040252685547, 251.96533203125, -0.11096452921629, 0.0226532462984324, 14.247579574585, -523.122802734375, -43.8940353393555, 20.5303974151611, 45.759895324707, 33.1041069030762, 0.133162572979927, 143.602828979492, -172.293273925781, 0.0326427482068539, 0.0682617425918579, 298.143859863281, 1305.79064941406, 400.61767578125, 608.411682128906, 0.21916376054287, 8.96090316772461, 84.037841796875, -831.750366210938, 4.0, 0.386347621679306, -69.7902603149414
CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O, 0.818665146827698, 0.547285318374634, 0.452714681625366, 213.067794799805, 2.0, -0.81769722700119, 0.676399528980255, 318.343872070312, 121.227249145508, -0.075072705745697, 0.0393280684947968, 18.5095481872559, -181.125228881836, -16.6290912628174, 85.3443069458008, 29.2555503845215, 15.0844488143921, 0.233011990785599, 100.279235839844, -44.5091781616211, 0.181334882974625, 4.99684524536133, 149.826873779297, 703.188781738281, 257.576965332031, 385.300445556641, 0.157428368926048, 8.71142196655273, 53.8421249389648, -384.844909667969, 4.0, 1.21792387962341, -35.332576751709
CN(C)N(=O)=O, 1.0, 0.336425215005875, 0.663574755191803, 190.821868896484, 0.0, -0.127727881073952, 0.251934140920639, 72.4478225708008, 27.8205127716064, -0.0394479818642139, 0.0250945575535297, 7.21635437011719, -10.5623931884766, -3.26213073730469, 0.0, 11.3247575759888, 8.47524166107178, 0.405615746974945, 54.8739776611328, 94.0772476196289, 0.0, 4.21706867218018, 20.8335666656494, 109.178085327148, 96.74462890625, 287.566497802734, 0.281850904226303, 2.07518172264099, 18.5602722167969, -36.7302627563477, 1.0, 1.04595041275024, -11.3439178466797
ClC/C=C/CCl, 1.0, 0.543262422084808, 0.456737607717514, 137.561111450195, 0.0, -0.255463540554047, 0.214776143431664, 64.6866912841797, 49.2796363830566, -0.0868520960211754, 0.0257736630737782, 7.7625617980957, -23.1732406616211, -7.87840223312378, 0.0, 15.4007577896118, 7.39924192428589, 0.359306991100311, 41.4309234619141, -26.0597076416016, 0.0, 26.7178535461426, 19.4824638366699, 141.627700805664, 163.620819091797, 301.181945800781, 0.142974570393562, 2.33794331550598, 33.9208450317383, -76.9410018920898, 0.0, 0.481110244989395, -26.1582832336426
CC/C=C(/CC)\N(=O)=O, 1.0, 0.278528928756714, 0.721471071243286, 268.850830078125, 0.0, -0.13309308886528, 0.34474989771843, 128.468475341797, 38.6772117614746, -0.031094329431653, 0.0222117472440004, 8.27704238891602, -18.4816341400146, -4.31783533096313, 0.0, 20.5987224578857, 13.2812767028809, 0.265893131494522, 100.185256958008, 165.059097290039, 0.0, 10.6012678146362, 47.8728218078613, 178.064636230469, 103.791725158691, 372.642547607422, 0.208365708589554, 3.0843780040741, 19.8641128540039, -49.5961494445801, 0.0, 0.471803069114685, -11.5870695114136
CCN=N(=O)CC, 1.0, 0.199618101119995, 0.800381898880005, 253.115371704102, 0.0, -0.0996767356991768, 0.399660438299179, 126.389915466309, 19.9637641906738, -0.0251977872103453, 0.0288185980170965, 9.11368751525879, -9.96864986419678, -2.52002549171448, 0.0, 16.7099304199219, 12.55006980896, 0.353143751621246, 80.046028137207, 189.987503051758, 0.0, 3.41150903701782, 39.9699554443359, 157.912002563477, 63.1278762817383, 316.243255615234, 0.153868138790131, 2.88214206695557, 17.0823173522949, -31.5220947265625, 1.0, 0.609707117080688, -7.96863031387329
Clc1cc(ccc1N)Cc1ccc(N)c(Cl)c1, 0.924652218818665, 0.484122574329376, 0.515877425670624, 259.119598388672, 2.0, -0.583837985992432, 0.622133433818817, 312.490844726562, 122.141380310059, -0.0619125626981258, 0.0418885685503483, 21.0401706695557, -147.299011230469, -15.6201887130737, 37.8463745117188, 37.4415168762207, 12.6384840011597, 0.249430686235428, 130.152954101562, 15.9501276016235, 0.075347788631916, 4.73838949203491, 156.960739135742, 605.746276855469, 243.169479370117, 464.442718505859, 0.102954588830471, 10.568247795105, 52.1381759643555, -293.255432128906, 2.0, 3.18631529808044, -31.0980052947998
c1ccco1, 0.892882645130157, 0.259776204824448, 0.740223824977875, 202.507553100586, 0.0, -0.109335787594318, 0.31154876947403, 85.232307434082, 19.4426612854004, -0.045983050018549, 0.0397721491754055, 10.8807096481323, -8.18311595916748, -3.44155025482178, 29.3047523498535, 11.8427581787109, 8.47524166107178, 0.838823616504669, 55.4012298583984, 131.438995361328, 0.107117362320423, 24.5815162658691, 23.3175220489502, 115.143966674805, 71.0685577392578, 244.271362304688, 0.210752800107002, 2.97670221328735, 23.4605731964111, -29.9116611480713, 1.0, 6.10759115219116, -12.5798635482788
[K+].[O-][Br](=O)=O, , , , , 0.0, , , , , , , , , , , 48.8559989929199, 6.74399995803833, , , , , , , , , , , , , , 3.0, , 
[O-]N=O.[Na+], , , , , 0.0, , , , , , , , , , , 26.3040008544922, 0.596000015735626, , , , , , , , , , , , , , 0.0, , 
ClC=C(Cl)Cl, 1.0, 0.622637808322906, 0.377362191677094, 146.5947265625, 0.0, -0.21905905008316, 0.132765144109726, 51.5755729675293, 93.9626922607422, -0.0732527673244476, 0.0458859764039516, 17.8254280090332, -33.058349609375, -11.0546245574951, 0.0, 10.7267932891846, 2.35320711135864, 0.384534329175949, 56.9479827880859, -95.2827682495117, 0.0, 32.2919883728027, 20.0356788635254, 136.673934936523, 241.877502441406, 388.472229003906, 0.531400680541992, 6.92468357086182, 46.2820930480957, -85.0983581542969, 0.0, 29.2791347503662, -28.4566669464111
CCCN(N=O)C(=N)O, 0.700008571147919, 0.311167985200882, 0.688831984996796, 238.432739257812, 2.0, -0.288857698440552, 0.639443755149841, 221.337463378906, 37.2820739746094, -0.0653262138366699, 0.0581048652529716, 20.112455368042, -34.6090049743652, -7.82695150375366, 103.839218139648, 17.9451370239258, 11.4568634033203, 0.360305935144424, 82.5312576293945, 130.724853515625, 0.299991428852081, 10.3739757537842, 76.6138916015625, 321.322845458984, 107.707885742188, 242.301406860352, 0.251407712697983, 6.96173810958862, 42.7245101928711, -99.9853897094727, 3.0, 3.11513471603394, -22.6120567321777
[AlH3+3].CCOP(=O)[O-].CCOP(=O)[O-].CCOP(=O)[O-].[H].[H].[H], , , , , 0.0, , , , , , , , , , , 47.4702758789062, 53.6137275695801, , , , , , , , , , , , , , 9.0, , 
COP(=O)(OC)OC=C(Cl)Cl, 0.835238516330719, 0.498194456100464, 0.501805543899536, 219.672317504883, 0.0, -0.627170622348785, 0.631716549396515, 276.542663574219, 95.4725799560547, -0.0770235359668732, 0.0411534793674946, 18.0155048370361, -120.18920135498, -14.7605724334717, 72.1266250610352, 22.9055519104004, 22.6784496307373, 0.227560520172119, 96.1645965576172, 1.58080196380615, 0.164761498570442, 2.9875864982605, 121.060371398926, 551.095275878906, 218.091506958008, 365.63720703125, 0.363705605268478, 7.88653659820557, 51.7336235046387, -274.552612304688, 4.0, 0.7212935090065, -33.7181205749512
CCCCOP(=O)(OCCCC)OCCCC, 0.908822119235992, 0.199936658143997, 0.800063371658325, 510.5634765625, 0.0, -0.303119689226151, 1.21295893192291, 774.054321289062, 81.4222564697266, -0.0282358229160309, 0.0256802085787058, 16.3879222869873, -123.442543029785, -11.4987640380859, 58.1855010986328, 45.9614105224609, 43.7025871276855, 0.186916083097458, 325.818023681641, 382.97314453125, 0.0911778658628464, 0.191633686423302, 493.965728759766, 967.491333007812, 127.590339660645, 579.968322753906, 0.299379050731659, 10.4580154418945, 34.4067192077637, -193.436981201172, 4.0, 0.725660681724548, -18.0187969207764
ON=C1CCCC1, 0.783834159374237, 0.258641213178635, 0.741358757019043, 249.28564453125, 1.0, -0.137553930282593, 0.394279062747955, 132.578323364258, 29.2439079284668, -0.0374988056719303, 0.0515498630702496, 17.3339023590088, -15.5528755187988, -4.23989486694336, 72.6868591308594, 16.7031364440918, 9.83886337280273, 0.501497268676758, 83.8235549926758, 162.316223144531, 0.216165840625763, 13.7536363601685, 44.5801315307617, 178.831527709961, 86.9694213867188, 263.568206787109, 0.46529084444046, 5.82861232757568, 29.9430656433105, -46.2532081604004, 0.0, 21.0598602294922, -12.6091632843018
ClCCN(N=O)C(=NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)O, 0.551247358322144, 0.453271627426147, 0.546728372573853, 297.752044677734, 5.0, -1.28751587867737, 1.55297935009003, 845.763244628906, 134.438842773438, -0.119320422410965, 0.0651542022824287, 35.4834289550781, -381.872894287109, -35.3900375366211, 244.393768310547, 37.6026878356934, 22.7653121948242, 0.138348758220673, 162.157806396484, 50.8971977233887, 0.448752641677856, 3.65239453315735, 460.608459472656, 1546.95324707031, 246.854843139648, 300.213104248047, 0.083375409245491, 19.3245182037354, 100.466148376465, -701.190002441406, 8.0, 0.141590386629105, -64.9827194213867
O=N(=O)c1ccc(C)c(c1)N(=O)=O, 1.0, 0.612014055252075, 0.387985974550247, 153.238540649414, 0.0, -0.398064374923706, 0.252352684736252, 99.6689605712891, 95.4696578979492, -0.0620911046862602, 0.019093532115221, 7.54116201400757, -62.0950927734375, -9.68575286865234, 0.0, 21.7287578582764, 9.0712423324585, 0.194819450378418, 60.5229415893555, -88.4818954467773, 0.0, 8.69408702850342, 39.3651542663574, 256.888061523438, 241.720443725586, 394.958984375, 0.202244848012924, 2.97844982147217, 32.0646018981934, -157.219100952148, 0.0, 0.680555105209351, -24.5234394073486
Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1, 0.687105596065521, 0.429803252220154, 0.570196747779846, 354.526641845703, 2.0, -0.79392808675766, 1.05326151847839, 654.8779296875, 166.15673828125, -0.0746894553303719, 0.0544653236865997, 33.8644638061523, -306.923004150391, -28.8740406036377, 194.545822143555, 47.7431030273438, 18.178897857666, 0.195106759667397, 220.431167602539, 87.2913360595703, 0.312894374132156, 6.88440275192261, 407.178161621094, 1148.51220703125, 267.235290527344, 427.216125488281, 0.159760817885399, 21.0556354522705, 80.3035278320312, -493.63427734375, 2.0, 1.26108980178833, -46.4390640258789
[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1/N=N/c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-])c1ccc(/N=N/c2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)[O-])c(OC)c1, , , , , 4.0, , , , , , , , , , , 201.275024414062, 61.1249694824219, , , , , , , , , , , , , , 18.0, , 
[Mg+2].BrCC(Br)COP(=O)([O-])OCC(Br)CBr.BrCC(Br)COP(=O)([O-])OCC(Br)CBr, , , , , 0.0, , , , , , , , , , , 83.1318588256836, 58.6401405334473, , , , , , , , , , , , , , 8.0, , 
O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl, 0.931282341480255, 0.827904641628265, 0.172095358371735, 124.662452697754, 0.0, -1.50193607807159, 0.31220531463623, 226.155319213867, 434.423492431641, -0.13521870970726, 0.031309325248003, 22.6798515319824, -788.105651855469, -70.9528427124023, 49.7777099609375, 40.2019996643066, 5.15799999237061, 0.161628842353821, 90.3030014038086, -475.05517578125, 0.0687176659703255, 7.71003532409668, 163.822402954102, 1314.1279296875, 599.717651367188, 674.602355957031, 0.125341817736626, 16.4288330078125, 120.629592895508, -1087.97253417969, 1.0, 0.260160833597183, -97.9497375488281
O=N(=O)c1cccc(N(=O)=O)c1C, 1.0, 0.570506155490875, 0.429493874311447, 165.230850219727, 0.0, -0.377350747585297, 0.284080773591995, 109.28889465332, 84.4362030029297, -0.0626127496361732, 0.0221589896827936, 8.52479839324951, -55.8487663269043, -9.2668285369873, 0.0, 21.7287578582764, 9.0712423324585, 0.191561058163643, 63.5660667419434, -54.2489166259766, 0.0, 8.90873622894287, 42.0446014404297, 254.459732055664, 219.479766845703, 384.710632324219, 0.198885351419449, 3.27958059310913, 32.6125869750977, -145.170837402344, 0.0, 0.637976944446564, -24.0877895355225
Nc1ccc(cc1)Oc1ccc(N)cc1, 0.873791456222534, 0.323941737413406, 0.676058292388916, 302.250762939453, 2.0, -0.388896077871323, 0.81161642074585, 362.855804443359, 64.7490539550781, -0.0457137227058411, 0.0562754459679127, 25.1595115661621, -77.732048034668, -9.13720035552979, 56.425048828125, 32.1235160827637, 13.7144842147827, 0.258128225803375, 135.129653930664, 157.423553466797, 0.126208513975143, 3.6020872592926, 162.224838256836, 536.722717285156, 144.827209472656, 390.652923583984, 0.103372484445572, 11.2482633590698, 45.597110748291, -173.86686706543, 2.0, 3.1192102432251, -20.4375991821289
N[C@@H](COC(=CN=N)[O])C(=O)O, 0.363451808691025, 0.521299719810486, 0.478700280189514, 171.74772644043, 3.0, -0.961072444915771, 0.882535755634308, 316.635528564453, 67.1030349731445, -0.138548657298088, 0.0669423714280128, 24.0175342559814, -123.711700439453, -17.8343353271484, 228.380279541016, 20.6423435211182, 11.9176559448242, 0.179131656885147, 61.6195220947266, -15.2837991714478, 0.636548161506653, 5.31062650680542, 113.602256774902, 661.448364257812, 187.031524658203, 130.398971557617, 0.166107952594757, 8.61699295043945, 73.7259140014648, -344.812866210938, 7.0, 0.658207774162292, -49.708381652832
O=C1OC2CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@H]23, 0.767835378646851, 0.241498380899429, 0.758501648902893, 400.146331787109, 2.0, -0.581911206245422, 1.82767510414124, 964.187133789062, 67.2107696533203, -0.0601615868508816, 0.0379990674555302, 20.0463485717773, -161.950149536133, -16.7434101104736, 122.478065490723, 49.4082374572754, 32.8717613220215, 0.159876197576523, 211.096557617188, 272.744232177734, 0.232164606451988, 3.59239029884338, 508.655395507812, 1271.17346191406, 127.402084350586, 405.070343017578, 0.123063117265701, 10.5754194259644, 51.784496307373, -306.986328125, 7.0, 0.0232210140675306, -31.7381496429443
CCOCCc1c([nH]c(=N)n2ncnc12)c1ccccc1, 0.879815399646759, 0.274224460124969, 0.725775539875031, 447.414367675781, 4.0, -0.54662960767746, 1.44673609733582, 891.860473632812, 104.212867736816, -0.0439728982746601, 0.0467999503016472, 28.8504753112793, -207.734375, -16.7109184265137, 74.0894470214844, 48.0382385253906, 29.6997604370117, 0.191077455878258, 275.814758300781, 278.364929199219, 0.12018458545208, 2.54125928878784, 549.799743652344, 1228.837890625, 169.049453735352, 542.374389648438, 0.0950322076678276, 17.7852745056152, 55.9581756591797, -336.977386474609, 6.0, 2.03923797607422, -27.107702255249
CCN(N=O)C(=NCC(=O)C)O, 0.777878701686859, 0.372699439525604, 0.627300560474396, 252.261352539062, 1.0, -0.428998470306396, 0.722059011459351, 290.367309570312, 60.2710571289062, -0.0684204548597336, 0.0332831665873528, 13.3844242095947, -69.3754501342773, -11.0646085739136, 89.3233947753906, 23.6007232666016, 15.9212770462036, 0.290560126304626, 101.443855285645, 102.384765625, 0.222121298313141, 4.85732078552246, 116.767707824707, 462.883850097656, 149.876586914062, 312.814544677734, 0.205271109938622, 5.38238477706909, 40.8988838195801, -172.516555786133, 4.0, 0.542261958122253, -27.5144596099854
CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O, 0.690655589103699, 0.29848700761795, 0.70151299238205, 712.842712402344, 8.0, -1.69740235805511, 3.9892852306366, 4053.7138671875, 308.206237792969, -0.079820804297924, 0.0361238121986389, 36.7072257995605, -1752.67260742188, -82.4199066162109, 314.340454101562, 112.31078338623, 73.4192123413086, 0.0690142884850502, 724.355407714844, 409.535034179688, 0.309344410896301, 1.10458207130432, 4119.18310546875, 5778.52978515625, 303.307708740234, 701.809997558594, 0.0462505519390106, 37.3000640869141, 117.817169189453, -1724.81604003906, 16.0, 0.0, -81.1099472045898
O=NN1CCCCCCC1, 1.0, 0.138036116957664, 0.861963868141174, 310.774658203125, 0.0, -0.0726754367351532, 0.453820407390594, 163.621566772461, 17.9434432983398, -0.0168490596115589, 0.0272863116115332, 9.83787631988525, -9.44714832305908, -2.19022488594055, 0.0, 24.6571025848389, 16.9228973388672, 0.309441804885864, 112.047485351562, 261.006774902344, 0.0, 0.0, 58.9925384521484, 189.824157714844, 49.7678909301758, 360.542541503906, 0.0853937044739723, 3.54697299003601, 15.9126796722412, -26.2025890350342, 1.0, 1.59060835838318, -6.07480335235596
COc1cc2OC3OC=C[C@H]3c2c2oc(=O)c3[C@H](O)CCc3c12, 0.73100221157074, 0.298698008060455, 0.701301991939545, 427.689697265625, 1.0, -0.608088314533234, 1.42770802974701, 870.689086914062, 111.091217041016, -0.0734772458672523, 0.0434159114956856, 26.4772338867188, -226.159088134766, -27.327522277832, 164.048538208008, 45.4006881713867, 26.1133117675781, 0.192374989390373, 260.826965332031, 245.528411865234, 0.268997758626938, 5.11155366897583, 530.990539550781, 1241.53234863281, 182.161270141602, 445.802398681641, 0.133995652198792, 16.1471672058105, 71.2873992919922, -370.843231201172, 3.0, 0.379258424043655, -44.8101654052734
CCCCCN(N=O)CCCCC, 1.0, 0.161365821957588, 0.838634192943573, 403.259033203125, 0.0, -0.115633428096771, 0.600958347320557, 288.972106933594, 37.3108062744141, -0.0158052705228329, 0.0236934907734394, 11.3930654525757, -26.7366180419922, -3.65447497367859, 0.0, 35.2714462280273, 25.6685543060303, 0.227353751659393, 193.907958984375, 325.665924072266, 0.0, 0.0, 138.952850341797, 344.574676513672, 77.5931015014648, 480.852111816406, 0.0627406388521194, 5.47837972640991, 18.9930629730225, -55.6025810241699, 1.0, 0.548240840435028, -7.59999752044678
O=N(=O)c1ccc2CCc3cccc1c23, 1.0, 0.348529368638992, 0.65147066116333, 276.345611572266, 0.0, -0.230456829071045, 0.430769622325897, 182.727035522461, 62.7126045227051, -0.0334394909441471, 0.029814837500453, 12.6470775604248, -41.4672317504883, -6.01693201065063, 0.0, 31.1587238311768, 13.2812767028809, 0.1916214376688, 117.222320556641, 128.503860473633, 0.0, 7.44356775283813, 77.510498046875, 280.483917236328, 147.841751098633, 424.187377929688, 0.196880087256432, 5.36473035812378, 26.8316860198975, -97.7568740844727, 0.0, 1.11449038982391, -14.184609413147
BrCCBr, 1.0, 0.615630447864532, 0.38436958193779, 109.916374206543, 0.0, -0.174617379903793, 0.109022557735443, 31.1766738891602, 50.3438987731934, -0.0873086899518967, 0.0181178562343121, 5.18107891082764, -14.279541015625, -7.1397705078125, 0.0, 12.2871723175049, 6.95282793045044, 0.5, 31.4322738647461, -66.1325836181641, 0.0, 44.6537132263184, 8.91544818878174, 81.1111907958984, 176.048965454102, 285.96533203125, 0.168603703379631, 1.48160898685455, 30.1483364105225, -49.9345169067383, 0.0, 0.535538256168365, -24.9672584533691
O.O.O.O.O.O.O.[Co+2].[O-]S(=O)(=O)[O-], , , , , 7.0, , , , , , , , , , , 28.5571022033691, 10.2848978042603, , , , , , , , , , , , , , 11.0, , 
O=C1c2ccccc2C(=O)c2ccc(C)c(N(=O)=O)c12, 0.888773262500763, 0.473239600658417, 0.526760399341583, 266.779815673828, 0.0, -0.574712455272675, 0.639709293842316, 323.983215332031, 121.383811950684, -0.0624939538538456, 0.0360700488090515, 18.2678146362305, -147.411148071289, -16.0294170379639, 56.3311958312988, 36.7091369628906, 13.0108633041382, 0.236823976039886, 135.111663818359, 27.1058254241943, 0.111226715147495, 8.42385292053223, 164.082550048828, 615.048522949219, 239.67399597168, 450.122619628906, 0.161840945482254, 9.25180435180664, 49.9181175231934, -291.065307617188, 2.0, 1.0077565908432, -31.6503028869629
[Na+].CC[N+](=C1C=CC(=C(c2ccccc2)c2ccc(cc2)N(CC)Cc2cccc(c2)S(=O)(=O)[O-])C=C1)Cc1cccc(c1)S(=O)(=O)[O-], , , , , 0.0, , , , , , , , , , , 124.869758605957, 57.0902442932129, , , , , , , , , , , , , , 7.0, , 
COc1ccc(OC)c(/C=C/c2ccc(N)cc2)c1, 0.904625654220581, 0.229454159736633, 0.770545840263367, 486.894348144531, 1.0, -0.322115004062653, 1.08171665668488, 683.517700195312, 91.6153869628906, -0.0371787585318089, 0.0499480701982975, 31.5613040924072, -128.612579345703, -14.8445615768433, 60.2653694152832, 42.1994819641113, 21.756519317627, 0.248343825340271, 307.659942626953, 341.906311035156, 0.0953743457794189, 7.05840492248535, 431.902770996094, 887.056457519531, 144.988037109375, 571.617004394531, 0.0884008780121803, 19.9430313110352, 55.0539054870605, -203.538787841797, 1.0, 2.71438455581665, -23.492603302002
CC(=O)O.N=c1[nH]c(C)c2c3ccccc3[nH]c2c1C, , , , , 3.0, , , , , , , , , , , 43.3062744140625, 22.6157264709473, , , , , , , , , , , , , , 5.0, , 
CC(=C)C, 1.0, 0.206027641892433, 0.793972373008728, 210.756759643555, 0.0, -0.0559073574841022, 0.215451166033745, 57.1906433105469, 14.5170288085938, -0.0159716699272394, 0.0279656816273928, 7.42337703704834, -3.93931937217712, -1.12538862228394, 0.0, 12.3743438720703, 8.74565601348877, 0.368415772914886, 55.9445304870605, 156.06755065918, 0.0, 9.29211521148682, 15.1810245513916, 72.0310211181641, 54.6892051696777, 265.445953369141, 0.196872562170029, 1.97050547599792, 11.662992477417, -14.8403816223145, 0.0, 6.20183944702148, -4.23961496353149
OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1, 0.677713751792908, 0.435579031705856, 0.564420998096466, 276.422790527344, 3.0, -0.795808792114258, 1.03120481967926, 505.028167724609, 104.474029541016, -0.0904435440897942, 0.0552304238080978, 27.0488662719727, -190.875473022461, -21.6929664611816, 157.838333129883, 34.4011001586914, 18.178897857666, 0.199670165777206, 135.376892089844, 63.099796295166, 0.322286278009415, 6.65875053405762, 247.335403442383, 894.772155761719, 213.322982788086, 331.907440185547, 0.131513312458992, 13.2470674514771, 71.3432083129883, -389.743988037109, 4.0, 2.37401580810547, -44.2943420410156
c1ccc2cc3ccc4cccc5ccc(c2c1)c3c45, 1.0, 0.480120986700058, 0.51987898349762, 284.511657714844, 0.0, -0.358803927898407, 0.3885158598423, 212.621200561523, 143.795822143555, -0.0215975791215897, 0.0323457643389702, 17.7017097473145, -107.461463928223, -6.46845626831055, 0.0, 43.2015151977539, 13.118483543396, 0.0818469971418381, 155.703323364258, 21.7581806182861, 0.0, 1.09651446342468, 116.360168457031, 408.982086181641, 262.753479003906, 547.26513671875, 0.0842571407556534, 9.68752861022949, 29.5213108062744, -196.360870361328, 0.0, 1.50420010089874, -11.8196020126343
[Ba+2].Cc1cc(/N=N/c2c([O-])ccc3ccccc23)c(cc1Cl)S(=O)(=O)[O-].Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(cc1Cl)S(=O)(=O)O, , , , , 2.0, , , , , , , , , , , 136.519027709961, 44.5849685668945, , , , , , , , , , , , , , 10.0, , 
OC=NNc1scc(n1)c1ccc(o1)N(=O)=O, , , , , 2.0, , , , , , , , , , , 28.5887584686279, 13.9912424087524, , , , , , , , , , , , , , 4.0, , 
Sc1nc2ccccc2s1, 0.980598032474518, 0.43765652179718, 0.56234347820282, 215.118499755859, 1.0, -0.315234631299973, 0.405043959617615, 154.945236206055, 64.0450592041016, -0.0460778474807739, 0.0445313043892384, 17.0349750518799, -46.1302833557129, -6.74286365509033, 7.42201280593872, 23.8875503540039, 12.8724489212036, 0.370110929012299, 82.2912826538086, 47.6976547241211, 0.0194019600749016, 2.74696803092957, 59.2726516723633, 275.534881591797, 167.420837402344, 375.117309570312, 0.180335879325867, 6.51654815673828, 34.661563873291, -120.589645385742, 1.0, 3.8417911529541, -17.6265888214111
COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1ccccc1n2C, , , , , 0.0, , , , , , , , , , , 51.3750686645508, 27.5409336090088, , , , , , , , , , , , , , 2.0, , 
[Na+].[Na+].Cc1cc(C)c(C)cc1/N=N/c1c2ccc(cc2cc(c1[O-])S(=O)(=O)O)S(=O)(=O)[O-], , , , , 1.0, , , , , , , , , , , 104.922691345215, 33.679313659668, , , , , , , , , , , , , , 8.0, , 
OC1=NC(=O)N(C1)N=O, 0.572976529598236, 0.497157484292984, 0.502842485904694, 173.456069946289, 1.0, -0.48354959487915, 0.489078998565674, 168.70832824707, 59.1573944091797, -0.107955068349838, 0.0705372765660286, 24.3319091796875, -57.5381736755371, -12.8457078933716, 147.302200317383, 12.9863786697388, 7.17562103271484, 0.356599539518356, 59.8338584899902, 1.96104919910431, 0.427023440599442, 13.0092601776123, 58.1961250305176, 335.509307861328, 171.495025634766, 197.648880004883, 0.356762915849686, 8.39331912994385, 61.5711250305176, -166.800964355469, 4.0, 13.6095113754272, -37.2392158508301
COC(=O)C(C)(C)Oc1ccc(cc1)c1ccc(Cl)cc1, 0.932844042778015, 0.371127128601074, 0.628872871398926, 368.994171142578, 0.0, -0.545620858669281, 0.924551486968994, 542.484985351562, 127.772079467773, -0.0416990853846073, 0.0311966110020876, 18.304759979248, -187.846984863281, -14.3562097549438, 39.4040870666504, 45.841480255127, 23.7945194244385, 0.223976761102676, 216.509094238281, 151.233551025391, 0.0671559721231461, 0.988683640956879, 318.3056640625, 862.630615234375, 217.760620117188, 547.350708007812, 0.199655324220657, 10.7404050827026, 42.7718963623047, -320.145629882812, 2.0, 0.0376733429729939, -24.4671363830566
Oc1cccc2C(=O)c3ccccc3C(=O)c12, 0.693952143192291, 0.436434596776962, 0.563565373420715, 247.348587036133, 1.0, -0.566440463066101, 0.731441140174866, 321.029174804688, 84.0716171264648, -0.0786268636584282, 0.0527790412306786, 23.1646957397461, -109.115013122559, -15.1461124420166, 134.324249267578, 32.3803443908691, 10.6616563796997, 0.277091830968857, 108.561180114746, 55.7976379394531, 0.306047827005386, 7.45724153518677, 140.899551391602, 569.6396484375, 191.55094909668, 304.575286865234, 0.167824178934097, 10.166974067688, 57.6739883422852, -248.610458374023, 2.0, 6.39312219619751, -34.5092926025391
O=Nc1ccc(cc1)N(C)N=O, 1.0, 0.487545907497406, 0.512454092502594, 179.28434753418, 0.0, -0.283683836460114, 0.298176914453506, 104.31852722168, 59.6747131347656, -0.0455029755830765, 0.0261978283524513, 9.16542720794678, -34.7223739624023, -5.56947946548462, 0.0, 21.8915500640869, 10.2284488677979, 0.247514575719833, 62.7234268188477, 8.71422958374023, 0.0, 11.842209815979, 36.4962997436523, 203.566589355469, 170.570114135742, 349.854461669922, 0.184891924262047, 3.20656538009644, 25.0848445892334, -99.2480545043945, 1.0, 1.18617880344391, -15.9194183349609
COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 0.967026472091675, 0.717985212802887, 0.282014816999435, 122.273765563965, 0.0, -0.698672890663147, 0.274429202079773, 118.984855651855, 134.970306396484, -0.0974945724010468, 0.0225294567644596, 9.76814460754395, -131.339874267578, -18.3274974822998, 14.2963895797729, 26.0223789215088, 7.29562091827393, 0.354042232036591, 53.0144958496094, -189.024612426758, 0.0329734981060028, 5.06152582168579, 51.5885162353516, 421.909942626953, 311.298370361328, 419.275756835938, 0.135009005665779, 4.23519515991211, 52.0390739440918, -302.925079345703, 0.0, 0.560452342033386, -42.2709312438965
Cl.Cn1c(=N)[nH]c2ncc(cc12)c1ccccc1, , , , , 2.0, , , , , , , , , , , 38.1283073425293, 18.5916900634766, , , , , , , , , , , , , , 4.0, , 
CC(=N)O, 0.633582770824432, 0.317274510860443, 0.682725489139557, 170.1796875, 2.0, -0.200360476970673, 0.431144595146179, 107.469337463379, 19.7132568359375, -0.0872416794300079, 0.0699945837259293, 17.4472122192383, -12.4490222930908, -5.42059803009033, 91.3350524902344, 8.75596523284912, 5.46603488922119, 0.552041709423065, 42.4198684692383, 91.0941925048828, 0.366417199373245, 17.9539775848389, 26.7883625030518, 157.412216186523, 79.0854873657227, 157.930114746094, 0.346942931413651, 4.34898233413696, 39.1935234069824, -49.9428863525391, 2.0, 7.62136220932007, -21.7463111877441
[Mn+2].[S-]C(=NCCN=C(S)S)[S-], , , , , 0.0, , , , , , , , , , , 34.2407569885254, 16.0392417907715, , , , , , , , , , , , , , 2.0, , 
NNC(=O)c1ccncc1, 0.72168904542923, 0.352358788251877, 0.647641241550446, 226.226150512695, 2.0, -0.373019069433212, 0.685615122318268, 239.490737915039, 42.9933967590332, -0.076829619705677, 0.0654599741101265, 22.8656826019287, -45.5142784118652, -9.37444019317627, 97.2162017822266, 19.3295516967773, 8.61044883728027, 0.258414387702942, 79.0225677490234, 103.144470214844, 0.27831095457077, 8.54420375823975, 83.6559906005859, 369.789215087891, 123.081687927246, 252.091644287109, 0.230724766850471, 7.9871621131897, 49.7028732299805, -130.298477172852, 4.0, 1.94460344314575, -26.8371887207031
CCCCCN(N=O)C(=O)OCC, 0.903772115707397, 0.235390797257423, 0.764609217643738, 340.200347900391, 0.0, -0.235613197088242, 0.765331566333771, 340.521759033203, 46.5993614196777, -0.0373738408088684, 0.0282873082906008, 12.5859756469727, -46.6433868408203, -7.39874744415283, 42.815013885498, 29.3546886444092, 21.9833126068115, 0.301293849945068, 151.366577148438, 235.467071533203, 0.0962278693914413, 0.566313445568085, 151.509582519531, 445.35400390625, 104.733283996582, 402.118621826172, 0.362270295619965, 5.59992361068726, 29.2148532867432, -104.832237243652, 3.0, 2.11908173561096, -16.6288776397705
O=NN(CC(=O)O)C(=N)O, 0.353070080280304, 0.551035523414612, 0.448964476585388, 157.792221069336, 3.0, -0.776171147823334, 0.632397055625916, 222.261093139648, 68.0654678344727, -0.146030768752098, 0.0734548196196556, 25.8162956237793, -95.8748474121094, -18.0381317138672, 227.368789672852, 15.1219654083252, 8.04203510284424, 0.237448588013649, 55.4573593139648, -35.873706817627, 0.646929919719696, 9.34545135498047, 78.1154708862305, 495.052764892578, 193.665924072266, 124.089347839355, 0.195751592516899, 9.0733470916748, 77.1399917602539, -272.791656494141, 5.0, 5.41738843917847, -51.3236999511719
O=N(=O)c1ccc(O)c(N)c1, 0.79680061340332, 0.535978555679321, 0.464021414518356, 164.094314575195, 2.0, -0.525495827198029, 0.454946041107178, 160.884948730469, 67.0283355712891, -0.0808700248599052, 0.0508265867829323, 17.9740715026855, -65.7173919677734, -10.1134328842163, 71.8584671020508, 19.1667575836182, 7.15524196624756, 0.365949690341949, 58.0295295715332, -25.4465808868408, 0.203199401497841, 10.2133951187134, 56.8945808410645, 346.718780517578, 189.540893554688, 281.776763916016, 0.222205117344856, 6.35626459121704, 46.5725593566895, -185.833847045898, 1.0, 5.34820795059204, -28.5984897613525
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl, 1.0, 0.986108422279358, 0.0138915795832872, 5.03178405761719, 0.0, -0.669580817222595, 0.00943256821483374, 3.41664886474609, 129.379501342773, -0.111314460635185, 0.0026447307318449, 0.957969903945923, -87.8504104614258, -14.6046915054321, 0.0, 20.1200008392334, 2.51999998092651, 0.183313235640526, 1.82260429859161, -352.154724121094, 0.0, 10.3569049835205, 1.2375727891922, 245.951080322266, 357.1865234375, 362.218292236328, 0.289203733205795, 0.34699422121048, 41.2781066894531, -242.534439086914, 0.0, 0.591179370880127, -40.3201370239258
OCC1CO1, 0.583556294441223, 0.252059429883957, 0.747940599918365, 210.166061401367, 1.0, -0.192325323820114, 0.570690453052521, 160.36003112793, 19.9018745422363, -0.0958565101027489, 0.0716309547424316, 20.1277980804443, -15.1854438781738, -7.56854915618896, 117.017776489258, 10.8847579956055, 8.47524166107178, 0.515052974224091, 59.0551948547363, 139.339126586914, 0.416443735361099, 16.3109531402588, 45.0600471496582, 214.402099609375, 70.8269348144531, 163.975234985352, 0.275024473667145, 5.65577030181885, 47.0628089904785, -54.0420722961426, 2.0, 12.7036104202271, -26.9350090026855
OC(=N)C=C, 0.714286386966705, 0.428114801645279, 0.571885168552399, 176.659973144531, 2.0, -0.316166609525681, 0.422342300415039, 130.464965820312, 40.8525199890137, -0.0756545960903168, 0.0679777935147285, 20.9988918304443, -30.1699485778809, -7.21928071975708, 88.2592544555664, 10.515965461731, 5.46603488922119, 0.467325210571289, 54.5716972351074, 44.4118347167969, 0.285713642835617, 12.2574892044067, 40.3016815185547, 228.131378173828, 132.248138427734, 220.648849487305, 0.297137260437012, 6.48672771453857, 44.3692092895508, -97.6664199829102, 2.0, 6.59957838058472, -23.3703174591064
C[As](=O)(C)O, , , , , 1.0, , , , , , , , , , , 14.1015510559082, 18.8104496002197, , , , , , , , , , , , , , 2.0, , 
CN(=O)=O, 1.0, 0.440629988908768, 0.55936998128891, 137.310180664062, 0.0, -0.116916842758656, 0.148423328995705, 36.4339065551758, 26.5510196685791, -0.0584584213793278, 0.0268079321831465, 6.58062124252319, -7.04505205154419, -3.52252602577209, 0.0, 6.46437883377075, 4.53562116622925, 0.5, 33.7059288024902, 29.1474514007568, 0.0, 26.4853439331055, 8.94353675842285, 65.1338272094727, 108.162727355957, 245.472900390625, 0.333176523447037, 1.61536419391632, 20.9305801391602, -28.6999168395996, 0.0, 4.1283130645752, -14.3499584197998
CC(=O)O.N=c1[nH]c2[nH]c3ccccc3c2cc1C, , , , , 3.0, , , , , , , , , , , 40.2126884460449, 20.4293117523193, , , , , , , , , , , , , , 5.0, , 
N=c1nc[nH][nH]1, 0.750259697437286, 0.288755416870117, 0.711244583129883, 192.753173828125, 4.0, -0.277807921171188, 0.684279382228851, 185.445373535156, 21.2077827453613, -0.0732632279396057, 0.0925912335515022, 25.0929927825928, -20.4037380218506, -5.3808536529541, 67.6816864013672, 11.9207582473755, 7.21924209594727, 0.288775503635406, 52.2377052307129, 114.498062133789, 0.249740287661552, 11.3033313751221, 50.2572326660156, 260.733612060547, 78.2551116943359, 203.326599121094, 0.196890890598297, 6.80040836334229, 44.9479331970215, -75.2882461547852, 4.0, 7.81399965286255, -19.8549423217773
O=NN(C)c1ncn(C)c1C(=NC)O, 0.827518463134766, 0.243789076805115, 0.756210923194885, 313.579284667969, 2.0, -0.357979446649551, 1.11041879653931, 460.459259033203, 41.9201736450195, -0.0497537739574909, 0.048115286976099, 19.9520492553711, -61.5555076599121, -8.5552921295166, 71.5232162475586, 29.425895690918, 21.9761047363281, 0.236307725310326, 130.032455444336, 212.486846923828, 0.172481536865234, 4.42819261550903, 190.939437866211, 608.903198242188, 101.092437744141, 343.148498535156, 0.14925642311573, 8.27355098724365, 40.5835304260254, -148.443954467773, 5.0, 3.51317691802979, -20.6314830780029
Cc1cc(ccc1N)/N=N/c1ccccc1C, 0.970132410526276, 0.379049450159073, 0.620950520038605, 372.289947509766, 1.0, -0.397877365350723, 0.651794016361237, 390.782104492188, 136.252502441406, -0.0285063274204731, 0.0358713380992413, 21.5066070556641, -143.020355224609, -10.2468385696411, 17.9070777893066, 37.94189453125, 17.05810546875, 0.287922322750092, 223.205871582031, 145.031433105469, 0.0298676062375307, 5.15584754943848, 234.292816162109, 629.328857421875, 227.258529663086, 581.641418457031, 0.11823546141386, 12.8942537307739, 38.5975341796875, -238.546768188477, 3.0, 3.50491809844971, -17.0909252166748
Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1, , , , , 3.0, , , , , , , , , , , 50.9222755432129, 18.7777252197266, , , , , , , , , , , , , , 3.0, , 
OC(=O)c1ccc(cc1)N(=O)=O, 0.683115124702454, 0.548259496688843, 0.451740473508835, 173.413299560547, 1.0, -0.545912861824036, 0.449806928634644, 172.671051025391, 80.792854309082, -0.087501235306263, 0.0530472509562969, 20.3636798858643, -80.4470443725586, -12.8943948745728, 121.64518737793, 19.9619655609131, 7.68003511428833, 0.329093456268311, 66.5695724487305, -37.0515518188477, 0.316884905099869, 8.96920299530029, 66.2846450805664, 382.235046386719, 210.46484375, 262.232971191406, 0.291860789060593, 7.81717205047607, 53.9534950256348, -209.564010620117, 2.0, 3.96516752243042, -33.5898132324219
N#Cc1c(Cl)c(C#N)c(Cl)c(Cl)c1Cl, 0.766332924365997, 0.768460929393768, 0.231539100408554, 108.623641967773, 0.0, -0.783109784126282, 0.235952839255333, 110.694297790527, 169.130462646484, -0.127611264586449, 0.032226774841547, 15.11878490448, -172.354537963867, -28.0859489440918, 109.621948242188, 25.0, 3.0, 0.25131094455719, 50.9594078063965, -251.890090942383, 0.233667060732841, 13.7745981216431, 51.9308319091797, 478.080383300781, 360.513732910156, 359.515411376953, 0.15365169942379, 7.09278678894043, 74.9860000610352, -367.386077880859, 2.0, 7.05009078979492, -59.8672142028809
NNc1scc(n1)c1ccc(N)cc1, 0.838578581809998, 0.336686670780182, 0.663313329219818, 291.672698974609, 4.0, -0.485653191804886, 0.956795334815979, 420.722839355469, 65.099853515625, -0.0575136877596378, 0.0603887401521206, 26.5541877746582, -93.9031829833984, -11.1205253601074, 70.9803619384766, 32.4751014709473, 16.2648983001709, 0.209673345088959, 128.25456237793, 143.624557495117, 0.161421418190002, 4.57596397399902, 185.000595092773, 634.274658203125, 148.048141479492, 368.740478515625, 0.0993306338787079, 11.6764297485352, 51.8441543579102, -213.551818847656, 4.0, 2.02380275726318, -25.289966583252
Nc1ccc(C)c(N)c1, 0.886488318443298, 0.259410351514816, 0.740589678287506, 247.115097045898, 2.0, -0.208073109388351, 0.594027161598206, 198.211090087891, 28.8822174072266, -0.0402693822979927, 0.0550087243318558, 18.3549499511719, -23.1664352416992, -4.48351097106934, 37.8758277893066, 21.1879291534424, 9.61207008361816, 0.377007991075516, 82.4557418823242, 160.556747436523, 0.11351166665554, 7.77266120910645, 66.1377716064453, 267.639556884766, 86.5583419799805, 295.797607421875, 0.154730126261711, 6.12455940246582, 31.7917747497559, -69.428466796875, 2.0, 3.27918362617493, -13.4368238449097
Cl.Cl.Nc1ccccc1N, , , , , 2.0, , , , , , , , , , , 23.7879295349121, 10.4520702362061, , , , , , , , , , , , , , 2.0, , 
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1, 0.847978234291077, 0.278563290834427, 0.721436738967896, 421.731842041016, 1.0, -0.389092028141022, 1.00768947601318, 589.067199707031, 95.1919403076172, -0.0453646071255207, 0.0287405718117952, 16.8009395599365, -132.962341308594, -15.5022039413452, 88.8676910400391, 43.4754447937012, 26.9245548248291, 0.247099101543427, 246.53271484375, 258.891510009766, 0.152021750807762, 0.752969920635223, 344.352325439453, 816.519592285156, 162.840347290039, 495.704498291016, 0.189398601651192, 9.82136154174805, 43.31982421875, -227.452377319336, 2.0, 0.214427903294563, -26.5188865661621
Cl.Cl.Cl.Cl.Nc1cc(ccc1N)c1ccc(N)c(N)c1, , , , , 4.0, , , , , , , , , , , 46.2422752380371, 18.7177257537842, , , , , , , , , , , , , , 4.0, , 
CN(CC(O)CO)N=O, 0.711178004741669, 0.336439460515976, 0.663560569286346, 228.308044433594, 2.0, -0.361719518899918, 0.713420510292053, 245.463119506836, 39.8279762268066, -0.0861668363213539, 0.050530206412077, 17.3856811523438, -42.8206520080566, -10.2005004882812, 99.3735809326172, 18.3139305114746, 12.55006980896, 0.365571349859238, 78.5528411865234, 112.550956726074, 0.288821995258331, 9.33871841430664, 84.4552993774414, 369.918182373047, 115.75708770752, 244.691543579102, 0.195593938231468, 5.98180675506592, 47.0326843261719, -124.455078125, 3.0, 3.13270354270935, -29.6470031738281
CC(=Nc1ccc(cc1)c1ccc(F)cc1)O, 0.742782354354858, 0.387857109308243, 0.61214292049408, 302.625946044922, 1.0, -0.445828706026077, 0.703637659549713, 347.858367919922, 94.7934799194336, -0.05878921225667, 0.0444692447781563, 21.9843235015869, -108.9619140625, -14.3682661056519, 127.161056518555, 35.1005172729492, 15.6414842605591, 0.302912414073944, 149.609619140625, 110.880493164062, 0.257217645645142, 10.4123077392578, 171.971237182617, 568.263305664062, 191.745468139648, 367.210357666016, 0.190622225403786, 10.8684215545654, 51.0480308532715, -220.404968261719, 2.0, 5.46938943862915, -29.0637073516846
Clc1ccc(N)c(N)c1, 0.898972511291504, 0.426722079515457, 0.57327789068222, 190.023452758789, 2.0, -0.352858573198318, 0.474046289920807, 157.131317138672, 46.8844795227051, -0.0621903538703918, 0.0536097921431065, 17.769947052002, -38.7690048217773, -6.83293056488037, 33.4874153137207, 19.607551574707, 6.75244903564453, 0.364190459251404, 62.9867515563965, 48.5786094665527, 0.101027503609657, 4.75174856185913, 52.0840492248535, 274.092742919922, 141.444839477539, 297.980895996094, 0.150138646364212, 5.89017391204834, 38.3840751647949, -116.961433410645, 2.0, 2.68034934997559, -20.6141300201416
O=NN(C)c1ccc(cc1)C=Cc1ccnc2ccccc12, 0.957232058048248, 0.35387721657753, 0.646122813224792, 380.438079833984, 0.0, -0.389918208122253, 0.711927890777588, 419.184204101562, 122.684692382812, -0.0331318043172359, 0.0366924554109573, 21.6045742034912, -135.179656982422, -11.4863719940186, 25.1818294525146, 45.7838935852051, 19.3361053466797, 0.231967225670815, 224.002502441406, 172.074645996094, 0.0427679419517517, 5.84135913848877, 246.816284179688, 648.768615722656, 208.363418579102, 563.619689941406, 0.0757920667529106, 12.7208051681519, 41.1126289367676, -229.584426879883, 2.0, 2.48651003837585, -19.5080547332764
OC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(c2ccc(F)cc2)c2ccccc2n1C(C)C, 0.706234991550446, 0.357311367988586, 0.642688632011414, 424.325897216797, 3.0, -0.898960947990417, 1.61694264411926, 1067.56298828125, 155.755950927734, -0.0719882473349571, 0.0443076826632023, 29.2535076141357, -391.866943359375, -31.3804683685303, 193.954086303711, 65.7752075195312, 34.7507972717285, 0.155744194984436, 280.155029296875, 188.416213989258, 0.293764978647232, 3.95639276504517, 704.843078613281, 1661.08898925781, 235.90966796875, 466.281463623047, 0.103899396955967, 19.3142070770264, 76.7827072143555, -593.526000976562, 5.0, 0.470519423484802, -47.5292015075684
CC1CN(/N=C/c2ccc(o2)N(=O)=O)C(=N1)O, 0.795948624610901, 0.437723636627197, 0.562276363372803, 270.160766601562, 1.0, -0.661283254623413, 0.849449038505554, 408.140594482422, 101.052001953125, -0.0684792101383209, 0.0431737899780273, 20.7440071105957, -152.662521362305, -15.8089733123779, 98.0419616699219, 30.115930557251, 17.4040699005127, 0.221331477165222, 129.805999755859, 59.8446960449219, 0.20405139029026, 5.16237735748291, 196.102111816406, 725.871887207031, 210.316070556641, 382.434875488281, 0.155670285224915, 9.96701526641846, 53.6466827392578, -317.731292724609, 4.0, 1.43441677093506, -32.9026756286621
ClCC(F)(F)F, 0.942668676376343, 0.760989248752594, 0.239010736346245, 62.8005027770996, 0.0, -0.510435938835144, 0.160317197442055, 42.1236343383789, 52.5375709533691, -0.127154946327209, 0.0347598418593407, 9.13321113586426, -35.2397422790527, -8.77858924865723, 15.0639038085938, 8.70458602905273, 6.21541404724121, 0.251916706562042, 16.5009460449219, -137.150802612305, 0.0573313049972057, 9.8312292098999, 11.0680618286133, 176.241607666016, 199.951309204102, 247.687911987305, 0.607757329940796, 2.39976787567139, 42.5434036254883, -134.117980957031, 0.0, 9.155198097229, -33.4101943969727
O.[Na+].[Na+].[Na+].[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-], , , , , 1.0, , , , , , , , , , , 93.4083404541016, 14.557656288147, , , , , , , , , , , , , , 8.0, , 
NN.OS(=O)(=O)O, , , , , 4.0, , , , , , , , , , , 12.3087577819824, 10.3952417373657, , , , , , , , , , , , , , 6.0, , 
[Na+].[Na+].Cc1ccc(/N=N/c2c3ccc(cc3cc(c2[O-])S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , , , , 1.0, , , , , , , , , , , 101.8291015625, 31.49289894104, , , , , , , , , , , , , , 8.0, , 
OC1=NCCN1N=Cc1ccc(o1)N(=O)=O, , , , , 1.0, , , , , , , , , , , 27.0223445892334, 15.2176561355591, , , , , , , , , , , , , , 4.0, , 
CC(=O)OC=C, 0.777664542198181, 0.301207453012466, 0.698792576789856, 218.167114257812, 0.0, -0.189074531197548, 0.438647419214249, 136.948287963867, 29.3594398498535, -0.0618737787008286, 0.038886796683073, 12.1406850814819, -18.4295654296875, -6.0309910774231, 69.4144287109375, 12.6447582244873, 9.43324184417725, 0.456663727760315, 68.1130447387695, 124.128395080566, 0.222335457801819, 9.11669063568115, 42.7560577392578, 195.978469848633, 94.0387268066406, 242.791412353516, 0.418607264757156, 3.79039287567139, 31.4580402374268, -59.0301742553711, 2.0, 3.08052444458008, -19.3173542022705
CCOc1ccc(cc1)NC(=N)O, 0.744849324226379, 0.317705035209656, 0.682294964790344, 287.768524169922, 3.0, -0.430828779935837, 0.925236582756042, 390.23291015625, 56.5153312683105, -0.0601071119308472, 0.054644625633955, 23.0472202301025, -76.6384887695312, -10.6922245025635, 107.613777160645, 27.6455154418945, 15.694483757019, 0.255200922489166, 121.37084197998, 153.771484375, 0.255150705575943, 2.86352610588074, 164.586791992188, 571.941650390625, 133.997039794922, 314.151763916016, 0.162802949547768, 9.72052383422852, 48.3983306884766, -181.708740234375, 3.0, 3.53310537338257, -25.3511085510254
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C, 0.883278012275696, 0.218990221619606, 0.781009793281555, 502.914886474609, 0.0, -0.331571727991104, 1.18252205848694, 761.460327148438, 90.8031158447266, -0.0349090248346329, 0.0304067470133305, 19.5797882080078, -137.484436035156, -14.4748401641846, 75.1606903076172, 61.661376953125, 37.8566246032715, 0.205830737948418, 323.841522216797, 361.900726318359, 0.116722002625465, 3.29434609413147, 490.326416015625, 974.968994140625, 141.01416015625, 568.768371582031, 0.170805588364601, 12.6079940795898, 42.058723449707, -213.508666992188, 2.0, 1.34827291965485, -22.4789352416992
COc1cccc(O)c1O, 0.678903520107269, 0.393022418022156, 0.606977581977844, 207.202011108398, 2.0, -0.461547821760178, 0.712807178497314, 243.328720092773, 45.7994117736816, -0.0885090380907059, 0.0523392111063004, 17.8668689727783, -53.7847709655762, -10.3140735626221, 109.611686706543, 20.0603446960449, 10.6616563796997, 0.304581612348557, 70.7318878173828, 73.0372009277344, 0.321096509695053, 11.5713005065918, 83.0643463134766, 400.885833740234, 134.164810180664, 231.755126953125, 0.185629159212112, 6.09915637969971, 48.0809173583984, -157.557113647461, 0.0, 2.77599191665649, -30.2140502929688
CN(C)Nc1scc(n1)c1ccc(o1)N(=O)=O, , , , , 1.0, , , , , , , , , , , 32.2139282226562, 19.0240707397461, , , , , , , , , , , , , , 3.0, , 
N.O=[N+]N([O-])c1ccccc1, , , , , 1.0, , , , , , , , , , , 21.4651374816895, 8.45486259460449, , , , , , , , , , , , , , 0.0, , 
Cc1cccc(C)c1, 1.0, 0.268321812152863, 0.731678187847137, 248.607574462891, 0.0, -0.111250884830952, 0.303366482257843, 103.077026367188, 30.977367401123, -0.0145463347434998, 0.0290906745940447, 9.88434886932373, -12.8437547683716, -1.67935335636139, 0.0, 20.7479305267334, 10.9320697784424, 0.147755309939384, 84.47119140625, 157.437942504883, 0.0, 2.0073766708374, 35.0232238769531, 140.877532958984, 91.1696395874023, 339.777221679688, 0.150215804576874, 3.35847640037537, 14.8268623352051, -37.8005180358887, 0.0, 2.30621838569641, -4.94251346588135
[Zn+2].CN(C)C(=S)[S-].CN(C)C(=S)[S-], , , , , 0.0, , , , , , , , , , , 39.4615173339844, 21.6384830474854, , , , , , , , , , , , , , 2.0, , 
CCCCCCCCCCCCN(C)N=O, 1.0, 0.118177816271782, 0.881822168827057, 506.293731689453, 0.0, -0.104008927941322, 0.776096403598785, 445.591827392578, 38.9564170837402, -0.0138499671593308, 0.0256319064646959, 14.7164287567139, -34.2857513427734, -4.56553649902344, 0.0, 44.5522041320801, 32.2277946472168, 0.188587740063667, 290.685974121094, 438.442535400391, 0.0, 0.866481304168701, 255.834289550781, 505.308013916016, 67.8511962890625, 574.144958496094, 0.0510710850358009, 8.44936275482178, 22.6683177947998, -59.7161979675293, 1.0, 0.769391775131226, -7.95188856124878
C=CC#N, 0.805919229984283, 0.344275176525116, 0.655724823474884, 211.853622436523, 0.0, -0.118834175169468, 0.226337909698486, 73.1259613037109, 35.9363708496094, -0.0631393864750862, 0.0525294728577137, 16.9713859558105, -12.4042329788208, -6.59066009521484, 62.7042274475098, 8.38037872314453, 3.93962097167969, 0.745722830295563, 68.4463348388672, 100.624130249023, 0.194080784916878, 46.7599716186523, 23.6257629394531, 111.51927947998, 111.2294921875, 260.37890625, 0.416630834341049, 5.48316860198975, 37.3706588745117, -38.3933181762695, 1.0, 28.2096347808838, -20.3992710113525
O=NN(C)C(=N)NN(=O)=O, 0.902692973613739, 0.493769586086273, 0.506230413913727, 174.214996337891, 2.0, -0.414040505886078, 0.424489259719849, 146.084457397461, 58.4788665771484, -0.0733166635036469, 0.0322495698928833, 11.0984210968018, -49.0362701416016, -8.68314933776855, 33.4874153137207, 14.7599649429321, 7.68003511428833, 0.328821033239365, 59.9546432495117, 4.28828191757202, 0.0973070487380028, 11.0113668441772, 50.273754119873, 288.573059082031, 169.926712036133, 310.654296875, 0.231578692793846, 3.81942963600159, 36.3297424316406, -142.48860168457, 3.0, 0.655455410480499, -25.2313213348389
O=NN1C(C)SC(C)SC1C, 1.0, 0.338555961847305, 0.661444008350372, 235.765670776367, 0.0, -0.216896072030067, 0.42375448346138, 151.043395996094, 43.0135612487793, -0.0392890684306622, 0.0210561100393534, 7.50525760650635, -27.556661605835, -4.99167919158936, 0.0, 27.3635158538818, 19.2964839935303, 0.214725717902184, 84.0365142822266, 115.090484619141, 0.0, 0.0379451662302017, 53.8380393981934, 228.354019165039, 120.675178527832, 356.440826416016, 0.124115839600563, 2.67518043518066, 21.5094871520996, -77.3106155395508, 1.0, 0.0, -14.0042295455933
O=NN(C)CCCC(O)c1cccnc1, 0.845542728900909, 0.286125034093857, 0.713874936103821, 318.274078369141, 1.0, -0.315360248088837, 0.78681606054306, 350.794128417969, 56.8740425109863, -0.0525495558977127, 0.0423253886401653, 18.8703556060791, -62.6852226257324, -10.4454526901245, 68.8632354736328, 32.5058937072754, 19.3361053466797, 0.351813137531281, 141.899337768555, 190.708053588867, 0.154457256197929, 6.95335149765015, 156.398086547852, 491.394378662109, 127.566017150879, 376.976837158203, 0.191071271896362, 8.41316032409668, 42.2990531921387, -140.600234985352, 3.0, 4.02399730682373, -23.4286975860596
CC(=Nc1scc(n1)c1ccc(o1)N(=O)=O)O, , , , , 1.0, , , , , , , , , , , 29.9155502319336, 15.7444486618042, , , , , , , , , , , , , , 3.0, , 
CCN=N(=O)C, 1.0, 0.231972754001617, 0.768027245998383, 218.744384765625, 0.0, -0.106823451817036, 0.353676527738571, 100.731788635254, 18.817310333252, -0.0325775071978569, 0.0322556421160698, 9.18683624267578, -8.66537094116211, -2.64264249801636, 0.0, 13.6163444519043, 10.3636560440063, 0.383498460054398, 62.3013114929199, 152.67546081543, 0.0, 5.60230112075806, 28.689754486084, 131.156524658203, 66.0689315795898, 284.813323974609, 0.148850500583649, 2.61653327941895, 18.4653434753418, -30.4247417449951, 1.0, 1.76947367191315, -9.27850818634033
Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 0.854746580123901, 0.827609181404114, 0.172390818595886, 66.9666137695312, 1.0, -0.813408017158508, 0.16943271458149, 65.817512512207, 124.885986328125, -0.120421901345253, 0.0285115260630846, 11.0755338668823, -122.743034362793, -18.1716289520264, 56.424861907959, 22.9287929534912, 3.19320702552795, 0.362385421991348, 26.0137252807617, -254.524887084961, 0.145253390073776, 10.1861610412598, 25.5673484802246, 381.792449951172, 321.491516113281, 332.033264160156, 0.221260190010071, 4.30238103866577, 57.8543968200684, -315.974945068359, 0.0, 6.26525259017944, -46.778865814209
OCC1O[C@H](C[C@@H]1O)n1cnc2c(S)nc(=N)[nH]c12, 0.73622739315033, 0.309387922286987, 0.690612077713013, 445.378204345703, 6.0, -0.808289706707001, 1.80425477027893, 1163.5703125, 128.674621582031, -0.0846432372927666, 0.0687583014369011, 44.3424758911133, -336.168182373047, -35.2031745910645, 170.107894897461, 41.075065612793, 28.9269332885742, 0.150420859456062, 287.225982666016, 245.852813720703, 0.26377260684967, 5.02063131332397, 750.390625, 1684.83923339844, 199.525375366211, 474.795684814453, 0.0804756805300713, 28.5966186523438, 98.92919921875, -521.268920898438, 8.0, 1.96009576320648, -54.586727142334
O=NN(C)c1ccccn1, 0.966695308685303, 0.317111402750015, 0.682888567447662, 219.819915771484, 0.0, -0.194471031427383, 0.418786704540253, 134.806274414062, 32.8583869934082, -0.0339524783194065, 0.0372848398983479, 12.0018854141235, -20.1506614685059, -3.5180811882019, 10.720685005188, 19.3295516967773, 10.5904493331909, 0.395191729068756, 70.7594146728516, 117.742645263672, 0.0333046838641167, 4.2367262840271, 43.3937606811523, 197.405944824219, 102.077278137207, 311.176513671875, 0.213298976421356, 3.86337327957153, 22.9310932159424, -62.5996780395508, 2.0, 1.40867269039154, -10.9292078018188
CCCCOCCOCCOCc1cc2OCOc2cc1CCC, 0.877361953258514, 0.181138262152672, 0.818861722946167, 543.653442382812, 0.0, -0.390728920698166, 1.76634657382965, 1172.70153808594, 79.8423538208008, -0.0447318255901337, 0.0378257185220718, 25.1130104064941, -172.225997924805, -19.7169513702393, 81.4210739135742, 57.4537887573242, 42.3762092590332, 0.175373822450638, 360.938934326172, 423.393310546875, 0.122638054192066, 1.94283998012543, 778.572570800781, 1432.11181640625, 120.260162353516, 582.492553710938, 0.07382932305336, 16.6728687286377, 54.8110771179199, -259.410247802734, 3.0, 0.359884053468704, -29.6980686187744
O=NN1CCC(O)C1, 0.846145689487457, 0.308278471231461, 0.691721498966217, 214.738586425781, 1.0, -0.213368311524391, 0.478760153055191, 148.626693725586, 29.7098751068115, -0.0677568167448044, 0.0360636077821255, 11.1956157684326, -20.5630512237549, -6.52996110916138, 47.7626647949219, 16.1783447265625, 10.3636560440063, 0.564998209476471, 66.6636199951172, 119.03636932373, 0.153854325413704, 18.761531829834, 46.1397895812988, 214.86491394043, 95.7022247314453, 262.678161621094, 0.303674966096878, 3.47557592391968, 32.230094909668, -66.2382278442383, 2.0, 4.42038631439209, -21.034481048584
C[As](=O)(C)C, , , , , 0.0, , , , , , , , , , , 16.3931369781494, 20.996862411499, , , , , , , , , , , , , , 1.0, , 
CC(=Nc1ccc2c3ccccc3C(=O)c2c1)O, 0.769981622695923, 0.382408827543259, 0.617591202259064, 321.819213867188, 1.0, -0.464895248413086, 0.750806987285614, 391.236358642578, 103.836410522461, -0.0569424666464329, 0.0452509894967079, 23.5797367095947, -126.234161376953, -15.4617290496826, 119.859771728516, 36.4387245178223, 14.303277015686, 0.286408632993698, 167.696060180664, 122.550659179688, 0.230018377304077, 6.78628540039062, 203.86848449707, 633.487609863281, 199.268569946289, 401.22802734375, 0.180236428976059, 12.2871131896973, 53.2517623901367, -242.251235961914, 3.0, 6.46723699569702, -29.6720237731934
O=NN(C)C(C)C(O)c1ccccc1, 0.909997284412384, 0.355948597192764, 0.644051432609558, 269.355316162109, 1.0, -0.369022458791733, 0.667707204818726, 279.248657226562, 62.2583045959473, -0.0512419529259205, 0.0338678359985352, 14.1642141342163, -64.545036315918, -8.9626350402832, 37.6409530639648, 30.7391014099121, 16.9228973388672, 0.372466444969177, 112.649833679199, 120.490417480469, 0.0900027081370354, 10.724102973938, 116.787422180176, 433.581298828125, 148.864898681641, 380.579254150391, 0.203206539154053, 5.92376041412354, 35.5946350097656, -154.332656860352, 2.0, 1.7981379032135, -21.430419921875
O=N(=O)c1ccc(o1)c1csc(n1)N=C(O)C(F)(F)F, , , , , 1.0, , , , , , , , , , , 29.5861721038818, 16.0738277435303, , , , , , , , , , , , , , 3.0, , 
Cl.CC[C@H](OC(=O)C)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1, , , , , 0.0, , , , , , , , , , , 66.7013778686523, 40.2566223144531, , , , , , , , , , , , , , 3.0, , 
OC(=N)N(CCF)N=O, 0.63026362657547, 0.432148605585098, 0.567851364612579, 196.584930419922, 2.0, -0.462249785661697, 0.607404887676239, 210.277984619141, 51.7921829223633, -0.10316264629364, 0.0544505789875984, 18.8502902984619, -55.3997497558594, -12.363844871521, 127.999336242676, 14.7417583465576, 9.38024234771729, 0.312691181898117, 68.0559005737305, 46.9790496826172, 0.36973637342453, 10.9176397323608, 72.7963027954102, 370.304595947266, 149.605880737305, 218.191482543945, 0.218265235424042, 6.52579736709595, 54.5642509460449, -160.026626586914, 3.0, 4.02925443649292, -35.7139625549316
FC=C, 0.814749360084534, 0.410075932741165, 0.589924037456512, 183.521835327148, 0.0, -0.117271468043327, 0.16870354115963, 52.4826583862305, 39.6869316101074, -0.0557728186249733, 0.0412116497755051, 12.8206958770752, -11.3494710922241, -5.39766407012939, 57.6303558349609, 6.07737922668457, 4.48262119293213, 0.752966582775116, 57.0925369262695, 55.9496688842773, 0.185250625014305, 43.3937301635742, 16.3270397186279, 88.9651031494141, 127.572158813477, 253.463623046875, 0.329684108495712, 3.98844146728516, 30.1712856292725, -36.4824485778809, 0.0, 9.68548679351807, -17.3505897521973
COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C, 0.854307293891907, 0.236218854784966, 0.763781130313873, 487.422973632812, 2.0, -0.445995420217514, 1.44206476211548, 920.283935546875, 96.2030181884766, -0.0447971597313881, 0.0437245741486549, 27.9037551879883, -181.637084960938, -18.2441902160645, 92.9768524169922, 52.5286521911621, 33.8073463439941, 0.184827923774719, 311.059204101562, 336.674957275391, 0.145692691206932, 3.68458271026611, 587.298522949219, 1204.9052734375, 150.748016357422, 545.194152832031, 0.0763495489954948, 17.8073673248291, 56.4920043945312, -284.621337890625, 4.0, 0.0, -28.5882472991943
FCC(F)(F)F, 0.822736501693726, 0.700091242790222, 0.299908757209778, 74.5945358276367, 0.0, -0.521190047264099, 0.223270148038864, 55.5326614379883, 43.3102111816406, -0.130459830164909, 0.0326616391539574, 8.12373638153076, -32.2427291870117, -8.07072353363037, 44.0896987915039, 7.08158588409424, 6.99841403961182, 0.322975814342499, 18.5534572601318, -99.5350112915039, 0.177263498306274, 14.2399063110352, 13.812310218811, 185.165176391602, 174.129547119141, 204.634384155273, 0.560049712657928, 2.02056884765625, 40.5722351074219, -129.632522583008, 0.0, 0.0, -32.4485015869141
OC(=O)/C=C/c1ccc(O)c(O)c1, 0.437653481960297, 0.424497902393341, 0.575502097606659, 226.967208862305, 3.0, -0.627788722515106, 0.851108372211456, 335.6611328125, 66.0249328613281, -0.110013112425804, 0.0759759396314621, 29.9634819030762, -97.6440811157227, -17.1110591888428, 221.778900146484, 24.3823432922363, 9.70365619659424, 0.241906017065048, 89.511604309082, 59.5532073974609, 0.562346518039703, 6.76520299911499, 132.378448486328, 583.249206542969, 167.414001464844, 172.602310180664, 0.191587507724762, 11.8170347213745, 73.3505859375, -247.588073730469, 2.0, 2.98848366737366, -43.3871040344238
CC1CN1P(=O)(N1CC1C)N1CC1C, 0.90567022562027, 0.144312560558319, 0.855687439441681, 382.252838134766, 0.0, -0.154896408319473, 0.918443322181702, 410.287170410156, 28.7988567352295, -0.0251395776867867, 0.0280963964760303, 12.5512275695801, -30.9109573364258, -5.01682662963867, 42.1389999389648, 35.5742721557617, 34.0557250976562, 0.24514028429985, 170.760055541992, 317.785522460938, 0.0943297445774078, 5.01258563995361, 183.283554077148, 479.482513427734, 64.4673309326172, 404.581176757812, 0.25693279504776, 5.60688638687134, 23.7815837860107, -69.1953506469727, 4.0, 0.0566159822046757, -11.2303562164307
Brc1c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br, 0.985482394695282, 0.891775786876678, 0.108224220573902, 74.942138671875, 0.0, -1.12691497802734, 0.136760264635086, 94.702522277832, 427.620849609375, -0.0887485146522522, 0.0116663500666618, 8.07860946655273, -540.373840332031, -42.5563430786133, 10.0530395507812, 52.4220008850098, 14.8159999847412, 0.239429712295532, 51.8952560424805, -542.586730957031, 0.0145176323130727, 2.40699625015259, 65.5787506103516, 875.058471679688, 617.528869628906, 682.41796875, 0.100675337016582, 5.59420251846313, 69.5343856811523, -780.35595703125, 0.0, 1.23161435127258, -61.4557723999023
OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl, 0.838307917118073, 0.466298162937164, 0.533701837062836, 325.506774902344, 1.0, -0.685382008552551, 0.78445440530777, 478.441680908203, 173.454803466797, -0.0710064098238945, 0.0328949727118015, 20.0627689361572, -254.950180053711, -26.4131488800049, 98.6166000366211, 38.9811019897461, 19.0188980102539, 0.224032878875732, 198.527801513672, 41.1097602844238, 0.161692067980766, 3.4835901260376, 291.803375244141, 896.458740234375, 284.397003173828, 511.287170410156, 0.198114201426506, 12.2363586425781, 63.3698463439941, -418.017059326172, 2.0, 0.112147636711597, -43.3070755004883
CCC(CC)N(=O)=O, 1.0, 0.349091559648514, 0.650908410549164, 209.486633300781, 0.0, -0.156275227665901, 0.291387349367142, 93.7793273925781, 36.1586494445801, -0.0401595532894135, 0.0177068319171667, 5.69871950149536, -16.1868743896484, -4.15969705581665, 0.0, 18.8387222290039, 13.2812767028809, 0.295080929994583, 67.4206161499023, 97.1359329223633, 0.0, 14.0675754547119, 30.1816883087158, 144.07453918457, 112.350700378418, 321.837341308594, 0.245166033506393, 1.8340607881546, 18.6235637664795, -50.2952041625977, 0.0, 0.0, -12.924843788147
Cl.Cc1cccc(N)c1, , , , , 1.0, , , , , , , , , , , 22.2679290771484, 10.6920700073242, , , , , , , , , , , , , , 1.0, , 
ClCC(Cl)CCl, 1.0, 0.659249424934387, 0.340750575065613, 96.9959182739258, 0.0, -0.335362941026688, 0.173341244459152, 49.3422317504883, 53.4174919128418, -0.111809693276882, 0.0183328203856945, 5.21850538253784, -27.1737022399902, -9.0596866607666, 0.0, 15.1539649963379, 6.72603511810303, 0.336679548025131, 27.6102504730225, -90.6618804931641, 0.0, 21.8762626647949, 14.0454502105713, 144.804534912109, 187.657806396484, 284.653717041016, 0.192337721586227, 1.48546695709229, 37.0455513000488, -95.4623107910156, 0.0, 0.0, -31.8270454406738
C/C=C\C=O, 0.84867662191391, 0.328062295913696, 0.671937704086304, 236.855438232422, 0.0, -0.14942379295826, 0.306050032377243, 107.881446838379, 40.7628974914551, -0.0546107739210129, 0.050227914005518, 17.7051448822021, -18.5664310455322, -6.78558111190796, 53.3409118652344, 11.8427581787109, 7.51724195480347, 0.654359757900238, 83.4906234741211, 121.214744567871, 0.151323407888412, 34.9041481018066, 38.0277938842773, 160.552749633789, 115.640693664551, 299.155212402344, 0.312191158533096, 6.24099540710449, 36.9552307128906, -52.6713066101074, 1.0, 21.2559490203857, -19.2500858306885
Cl.ClCc1cccnc1, , , , , 0.0, , , , , , , , , , , 20.6875514984131, 9.81244945526123, , , , , , , , , , , , , , 1.0, , 
[Zn+2].[S-]C(=NCCN=C(S)S)[S-], , , , , 0.0, , , , , , , , , , , 31.9407577514648, 16.0392417907715, , , , , , , , , , , , , , 2.0, , 
[Na+].[Na+].Cc1cc(C)c(cc1/N=N/c1cc(c2ccccc2c1[O-])S(=O)(=O)O)S(=O)(=O)[O-], , , , , 1.0, , , , , , , , , , , 101.8291015625, 31.49289894104, , , , , , , , , , , , , , 8.0, , 
Oc1cc(O)c2c(c1)oc(c1ccc(O)c(O)c1)c(O)c2=O, , , , , 5.0, , , , , , , , , , , 40.0155143737793, 15.9924840927124, , , , , , , , , , , , , , 2.0, , 
O=NN(C)C(=O)c1ccccc1, 0.883485674858093, 0.407148212194443, 0.59285181760788, 216.060638427734, 0.0, -0.319478452205658, 0.465195149183273, 169.537078857422, 54.0768775939941, -0.0574133060872555, 0.0320406518876553, 11.6769895553589, -42.4326972961426, -7.6255578994751, 42.4628295898438, 23.2183437347412, 11.3216562271118, 0.347589910030365, 78.7417755126953, 67.6783599853516, 0.116514347493649, 13.9179468154907, 61.7865943908691, 285.96875, 148.382293701172, 321.980102539062, 0.325604110956192, 4.25559616088867, 32.6008644104004, -116.431663513184, 2.0, 0.78846538066864, -20.9238739013672
CC1OC(C)OC(C1)OC(=O)C, 0.820716023445129, 0.192615747451782, 0.807384252548218, 342.821319580078, 0.0, -0.245588704943657, 1.02943015098572, 437.103637695312, 34.7269706726074, -0.0483512170612812, 0.0339067466557026, 14.3970556259155, -44.2775421142578, -8.71731090545654, 76.1253128051758, 26.6231021881104, 22.0108985900879, 0.273766398429871, 145.564468383789, 261.035247802734, 0.179284006357193, 2.38574600219727, 185.597442626953, 541.382446289062, 81.7860717773438, 348.482086181641, 0.204412758350372, 6.11309623718262, 34.9273414611816, -104.278785705566, 4.0, 1.42069971561432, -20.5302848815918
OC(=O)CSc1nc(Cl)cc(=Nc2cccc(C)c2C)[nH]1, 0.791504859924316, 0.39369210600853, 0.606307923793793, 368.518188476562, 3.0, -0.758799612522125, 1.1685938835144, 710.279541015625, 145.44140625, -0.0627260506153107, 0.043298676609993, 26.3172378540039, -280.322845458984, -23.1728420257568, 126.724792480469, 46.6262741088867, 25.9757251739502, 0.171673163771629, 223.987930297852, 129.229370117188, 0.208495125174522, 2.81120753288269, 431.712860107422, 1171.48327636719, 239.288818359375, 481.082183837891, 0.139542371034622, 15.9958009719849, 64.4425659179688, -461.203704833984, 5.0, 1.20681536197662, -38.1253318786621
CC1=CC(=O)CC(C)(C)C1, 0.87674218416214, 0.246891498565674, 0.753108501434326, 290.4169921875, 0.0, -0.147133037447929, 0.448809087276459, 173.071716308594, 36.7142868041992, -0.0416117645800114, 0.0235931519418955, 9.09809398651123, -21.8795909881592, -6.18792629241943, 47.5312232971191, 25.9771022796631, 16.2628974914551, 0.49388512969017, 111.991882324219, 195.209625244141, 0.123257830739021, 23.4749660491943, 66.7406768798828, 229.809814453125, 95.2073822021484, 338.093170166016, 0.261582762002945, 3.50844717025757, 25.1446056365967, -56.7380867004395, 1.0, 0.444226950407028, -16.0465126037598
Oc1ccc2OCOc2c1, 0.644112706184387, 0.322425037622452, 0.677574992179871, 237.014770507812, 1.0, -0.33759742975235, 0.709459722042084, 248.168014526367, 39.4516220092773, -0.0841025933623314, 0.0694192722439766, 24.2827644348145, -41.30810546875, -10.290714263916, 124.488876342773, 18.7267570495605, 10.3912420272827, 0.344112575054169, 82.9074325561523, 124.230949401855, 0.355887293815613, 12.1323194503784, 86.8088226318359, 366.259124755859, 112.783821105957, 225.309722900391, 0.207999840378761, 8.4940767288208, 53.7017364501953, -118.091110229492, 0.0, 8.03401374816895, -29.4189701080322
O=NN1CC(C)N(C)C(C)C1, 0.988414883613586, 0.207230255007744, 0.792769730091095, 278.129058837891, 0.0, -0.144356176257133, 0.552241802215576, 193.744125366211, 25.5065536499023, -0.0246885139495134, 0.0280081890523434, 9.82617092132568, -17.7678127288818, -3.03873991966248, 4.06443548202515, 26.4238948822021, 19.9961051940918, 0.427636295557022, 97.5765991210938, 205.426040649414, 0.0115851303562522, 1.73810005187988, 67.9716567993164, 244.388900756836, 72.7030258178711, 346.767639160156, 0.0682967007160187, 3.44733595848083, 18.4876937866211, -50.644775390625, 2.0, 1.22833156585693, -8.66152286529541
COc1ccccc1N(=O)=O, 0.968741595745087, 0.450914710760117, 0.549085319042206, 188.597885131836, 0.0, -0.350176870822906, 0.426415383815765, 146.463653564453, 53.1971588134766, -0.052155677229166, 0.0332440100610256, 11.4185352325439, -41.3125, -6.15312337875366, 10.7365322113037, 20.4935512542725, 10.8244485855103, 0.445908278226852, 64.778938293457, 33.7192878723145, 0.0312584191560745, 4.78750848770142, 50.3068237304688, 266.741180419922, 154.878601074219, 332.739959716797, 0.201315388083458, 3.92199850082397, 29.33278465271, -120.277519226074, 0.0, 0.60778534412384, -17.914249420166
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 1.0, 0.909229695796967, 0.0907703042030334, 34.3104782104492, 0.0, -0.685195922851562, 0.0684045404195786, 25.8563938140869, 129.909103393555, -0.114199325442314, 0.0114007573574781, 4.30939912796021, -97.8995666503906, -16.3165950775146, 0.0, 23.6399993896484, 2.51999998092651, 0.16666667163372, 12.9690980911255, -309.371368408203, 0.0, 9.48900604248047, 9.77351856231689, 284.855194091797, 343.681854248047, 377.992340087891, 0.16666667163372, 1.62891972064972, 47.4758682250977, -258.998809814453, 0.0, 0.843872129917145, -43.1664695739746
CN=C(O)Oc1cccc2ccccc12, 0.817191958427429, 0.368442952632904, 0.631557047367096, 283.651672363281, 1.0, -0.452451288700104, 0.775557816028595, 348.326843261719, 74.3217315673828, -0.0559189952909946, 0.0419005490839481, 18.8188247680664, -91.2677612304688, -11.2798919677734, 82.1047210693359, 31.1587238311768, 15.2612771987915, 0.264996498823166, 127.396690368652, 118.172630310059, 0.182808071374893, 11.3277463912964, 156.444290161133, 551.53662109375, 165.479049682617, 367.026031494141, 0.230691328644753, 8.45211315155029, 43.933765411377, -203.20979309082, 2.0, 0.565884649753571, -25.1149406433105
ClCCN(=O)(C)CCCl, , , , , 0.0, , , , , , , , , , , 22.3967227935791, 15.1432771682739, , , , , , , , , , , , , , 0.0, , 
ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1, 0.752540051937103, 0.429466009140015, 0.570533990859985, 347.862670898438, 1.0, -0.656858623027802, 0.872618973255157, 532.048156738281, 159.654571533203, -0.0847485437989235, 0.0443133115768433, 27.0184555053711, -244.188110351562, -31.5053882598877, 150.879821777344, 44.3730659484863, 24.5489330291748, 0.216754674911499, 212.096801757812, 86.0111541748047, 0.247459918260574, 10.3334798812866, 324.397308349609, 932.544189453125, 261.851501464844, 458.834350585938, 0.169248566031456, 16.4735355377197, 78.6908493041992, -400.496032714844, 3.0, 4.99795818328857, -51.6723899841309
C1C=CCON1N=O, 0.938302099704742, 0.36636346578598, 0.63363653421402, 209.706344604492, 0.0, -0.205575540661812, 0.35554900765419, 117.671379089355, 40.1286849975586, -0.0452778674662113, 0.0367281027138233, 12.1554174423218, -22.5171909332275, -4.95939540863037, 20.4193458557129, 14.8447580337524, 8.77324199676514, 0.481271296739578, 69.4037551879883, 88.4558410644531, 0.0616979077458382, 9.82724475860596, 38.944149017334, 185.708023071289, 121.250503540039, 310.537506103516, 0.159382924437523, 4.02291870117188, 27.140438079834, -68.0366363525391, 0.0, 0.566398739814758, -14.9850206375122
O=C(Nc1ccc2c(c1)Cc1ccccc21)C(F)(F)F, 0.871583759784698, 0.577572286128998, 0.422427743673325, 259.374328613281, 1.0, -0.835425674915314, 0.611017882823944, 375.170349121094, 217.748672485352, -0.063226006925106, 0.0370800867676735, 22.7674999237061, -314.961151123047, -23.836633682251, 78.8486938476562, 36.6409301757812, 16.1590690612793, 0.186718568205833, 159.258117675781, -95.2601089477539, 0.12841622531414, 8.2421760559082, 230.357879638672, 888.129028320312, 354.634460449219, 535.160095214844, 0.322192192077637, 13.9794454574585, 61.5888214111328, -512.958679199219, 2.0, 0.0, -38.8213233947754
OCC(=O)C12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]21C, 0.707373559474945, 0.348456561565399, 0.651543438434601, 430.647491455078, 2.0, -0.936089754104614, 1.75029897689819, 1156.88659667969, 152.231918334961, -0.0787088647484779, 0.0358766578137875, 23.7132186889648, -408.954132080078, -34.385929107666, 193.415863037109, 68.2795867919922, 40.8404159545898, 0.144969746470451, 284.642974853516, 200.329864501953, 0.292626440525055, 1.77941524982452, 764.661682128906, 1775.60925292969, 230.317642211914, 467.549255371094, 0.078361988067627, 15.6736106872559, 75.7370376586914, -618.722717285156, 6.0, 1.34001696109772, -52.0238151550293
Cl.Cl.Cl.Cc1ccc(cn1)Cc1c[nH]c(=NCCSCc2ccc(CN(C)C)o2)nc1O, , , , , 3.0, , , , , , , , , , , 76.1749649047852, 48.5650367736816, , , , , , , , , , , , , , 6.0, , 
Oc1c(O)cc(O)c2C(=O)c3ccccc3C(=O)c12, 0.542288720607758, 0.451331198215485, 0.548668801784515, 254.684722900391, 3.0, -0.84509003162384, 1.02734875679016, 476.881561279297, 97.2479858398438, -0.119256757199764, 0.0579338185489178, 26.8921031951904, -182.090896606445, -25.6961631774902, 212.463455200195, 33.9843444824219, 10.6616563796997, 0.192016020417213, 118.221244812012, 45.1828193664551, 0.45771124958992, 6.48005199432373, 221.362045288086, 869.161071777344, 209.501907348633, 251.723190307617, 0.116388998925686, 12.4829549789429, 82.2494964599609, -392.279479980469, 2.0, 0.785302758216858, -55.3573951721191
COc1cc2OC3OC=CC3c2c2oc(=O)c3C(=O)CCc3c12, 0.710989058017731, 0.348842144012451, 0.651157855987549, 359.034393310547, 0.0, -0.667214274406433, 1.24543952941895, 686.70849609375, 106.054359436035, -0.0859829410910606, 0.0367029048502445, 20.237190246582, -202.845260620117, -26.1403789520264, 159.354400634766, 44.0671005249023, 24.8848972320557, 0.182227268815041, 197.963821411133, 166.690353393555, 0.289010941982269, 1.39600932598114, 378.636260986328, 1054.59606933594, 192.344039916992, 392.024017333984, 0.145022705197334, 11.1583499908447, 67.6463317871094, -367.887542724609, 3.0, 0.460637629032135, -47.4091415405273
c1cc(OCC2OC2)cc(c1)OCC1OC1, 0.813515782356262, 0.293597549200058, 0.70640242099762, 364.196044921875, 0.0, -0.454143345355988, 1.09267926216125, 563.3466796875, 78.0402145385742, -0.0712376311421394, 0.0463549308478832, 23.8989562988281, -120.714370727539, -18.9354438781738, 96.144645690918, 33.6631011962891, 22.9688987731934, 0.239195823669434, 187.766555786133, 212.827560424805, 0.186484217643738, 9.08724212646484, 290.441558837891, 797.486877441406, 151.36848449707, 419.419860839844, 0.0680282711982727, 12.3214540481567, 60.6265525817871, -234.140197753906, 2.0, 0.115527451038361, -36.727596282959
Clc1ccccc1, 1.0, 0.517063617706299, 0.482936352491379, 136.632385253906, 0.0, -0.200049743056297, 0.186846047639847, 52.862491607666, 41.3877143859863, -0.046870943158865, 0.0304862316697836, 8.62516593933105, -16.0127334594727, -3.75172638893127, 0.0, 16.0739650726318, 5.88603496551514, 0.337058454751968, 38.6560401916504, -9.65529251098633, 0.0, 24.0582160949707, 14.9558591842651, 109.460578918457, 146.287673950195, 282.920043945312, 0.187653392553329, 2.44023251533508, 21.8858966827393, -56.5980834960938, 0.0, 0.956034243106842, -13.2607297897339
COc1c2oc(=O)ccc2cc2ccoc12, 0.782859206199646, 0.257508277893066, 0.742491722106934, 332.605651855469, 0.0, -0.339550882577896, 0.979050934314728, 438.574432373047, 51.6734199523926, -0.0606365650892258, 0.0392632149159908, 17.5882987976074, -68.1366653442383, -12.1677589416504, 97.2701034545898, 32.329517364502, 19.82448387146, 0.260506629943848, 148.993606567383, 217.252563476562, 0.217140778899193, 4.25846767425537, 196.463241577148, 590.67919921875, 115.353080749512, 350.688629150391, 0.202409699559212, 7.87883234024048, 44.7509765625, -152.104782104492, 1.0, 1.06940603256226, -27.1626777648926
O=N(=O)c1cccc2cccnc12, 0.961235642433167, 0.49843829870224, 0.50156170129776, 201.20866394043, 0.0, -0.369580209255219, 0.371896147727966, 149.191467285156, 80.215087890625, -0.051547784358263, 0.0320289842784405, 12.8488855361938, -59.4775886535645, -8.29573059082031, 15.5508832931519, 23.6447582244873, 9.1352424621582, 0.341547966003418, 80.7177429199219, 1.25299644470215, 0.0387643724679947, 5.31137275695801, 59.8502960205078, 297.453857421875, 199.955673217773, 385.613464355469, 0.205504924058914, 5.1545147895813, 33.528018951416, -148.262405395508, 1.0, 0.736765205860138, -20.6791343688965
BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr, 0.937182307243347, 0.619526088237762, 0.380473911762238, 258.821838378906, 0.0, -1.17644727230072, 0.722499847412109, 491.488983154297, 286.689392089844, -0.0910608619451523, 0.0261111222207546, 17.7623977661133, -544.408020019531, -42.1389579772949, 42.7324600219727, 50.9798965454102, 38.324104309082, 0.148298472166061, 176.066589355469, -162.618026733398, 0.0628176778554916, 0.836227655410767, 334.341125488281, 1291.78100585938, 421.439880371094, 637.529235839844, 0.239105775952339, 12.0830783843994, 79.7076110839844, -800.2919921875, 4.0, 2.10750961303711, -61.9452171325684
C=Cc1ccccc1, 1.0, 0.436586737632751, 0.563413262367249, 203.124649047852, 0.0, -0.209019914269447, 0.269739270210266, 97.2477874755859, 56.7468376159668, -0.0283708032220602, 0.0334029495716095, 12.0426025390625, -27.1680698394775, -3.68759107589722, 0.0, 19.4143447875977, 8.74565601348877, 0.20497927069664, 73.2315444946289, 45.7241477966309, 0.0, 5.12482595443726, 35.0602722167969, 172.604721069336, 157.400497436523, 360.525146484375, 0.130218967795372, 4.34166097640991, 22.2709903717041, -75.35693359375, 0.0, 2.06546926498413, -10.2283878326416
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(C(C)C)C(=O)N12.CS(=O)(=O)O, , , , , 3.0, , , , , , , , , , , 104.618095397949, 67.1858978271484, , , , , , , , , , , , , , 13.0, , 
Cc1ccc2cc3c4ccccc4ccc3c3CCc1c23, 1.0, 0.371609061956406, 0.628390908241272, 352.581207275391, 0.0, -0.286289125680923, 0.4841148853302, 271.629974365234, 116.98893737793, -0.0157787799835205, 0.0296252779662609, 16.6223220825195, -90.1287536621094, -4.96743202209473, 0.0, 47.6286888122559, 17.4913120269775, 0.0793948397040367, 197.82829284668, 144.076644897461, 0.0, 1.05866885185242, 152.40771484375, 432.262725830078, 208.50456237793, 561.085754394531, 0.0817557126283646, 9.32654762268066, 25.4755706787109, -160.632751464844, 0.0, 1.15750634670258, -8.85324954986572
Cl.CCn1c2ccc(N)cc2c2ccccc12, , , , , 1.0, , , , , , , , , , , 39.0218963623047, 18.1381053924561, , , , , , , , , , , , , , 2.0, , 
C=CCc1ccc2OCOc2c1, 0.867786228656769, 0.326177269220352, 0.67382276058197, 260.674194335938, 0.0, -0.320216327905655, 0.661508500576019, 255.910339355469, 48.8155860900879, -0.0542898811399937, 0.0442736893892288, 17.1276626586914, -47.923469543457, -8.1250057220459, 51.1480407714844, 25.8719291687012, 14.7640695571899, 0.321401596069336, 100.844093322754, 134.489685058594, 0.132213741540909, 8.38428783416748, 99.0011444091797, 379.788818359375, 126.184524536133, 335.710693359375, 0.162219822406769, 6.62598609924316, 38.1301765441895, -123.878479003906, 0.0, 0.64280092716217, -21.002513885498
Nc1ccc(cc1)Oc1ccc(Cl)cc1, 0.93557220697403, 0.42260354757309, 0.57739645242691, 303.684814453125, 1.0, -0.428311109542847, 0.58519458770752, 307.786254882812, 116.904457092285, -0.0454792156815529, 0.0438387431204319, 23.0572242736816, -118.483322143555, -12.5808753967285, 33.8861503601074, 31.869930267334, 12.6080703735352, 0.305756390094757, 159.724670410156, 81.4141616821289, 0.0644278004765511, 4.3363823890686, 161.881866455078, 533.058837890625, 222.270645141602, 492.069305419922, 0.122446238994598, 12.1270732879639, 46.9772644042969, -225.272552490234, 1.0, 3.69475102424622, -23.9200401306152
CCCCN(N=O)CCCCO, 0.878136932849884, 0.174321159720421, 0.825678825378418, 341.960906982422, 1.0, -0.158980399370193, 0.753016710281372, 311.867370605469, 29.9006595611572, -0.0351028777658939, 0.0387015864253044, 16.0285453796387, -27.2693157196045, -6.0210657119751, 50.4704895019531, 29.8862743377686, 21.295726776123, 0.43388843536377, 141.625610351562, 269.764526367188, 0.121863089501858, 9.91003322601318, 129.162155151367, 377.710266113281, 72.1963882446289, 363.686828613281, 0.229960754513741, 6.63833904266357, 30.5666580200195, -65.8428955078125, 2.0, 6.35391664505005, -14.5381135940552
[Na+].[O-]c1ccccc1c1ccccc1, , , , , 0.0, , , , , , , , , , , 51.523136138916, 10.7968626022339, , , , , , , , , , , , , , 0.0, , 
ClC#CCl, 1.0, 0.617014169692993, 0.382985860109329, 113.215148925781, 0.0, -0.0812801495194435, 0.0504512675106525, 14.9139909744263, 53.9186172485352, -0.0406400747597218, 0.0252256337553263, 7.45699548721313, -7.10277557373047, -3.55138778686523, 0.0, 7.88000011444092, 0.839999973773956, 0.5, 33.4677352905273, -69.1815338134766, 0.0, 42.8932113647461, 4.40875244140625, 38.9413642883301, 182.396682739258, 295.61181640625, 0.5, 2.20437622070312, 19.470682144165, -24.0273723602295, 0.0, 12.956844329834, -12.0136861801147
Cc1csc(NN=CO)n1, 0.807070434093475, 0.334400057792664, 0.665599942207336, 256.160217285156, 3.0, -0.393806666135788, 0.783844649791718, 301.667449951172, 49.5294151306152, -0.0678434744477272, 0.0506458841264248, 19.4913787841797, -58.3283805847168, -10.0485849380493, 74.2501220703125, 23.1367225646973, 15.6252765655518, 0.296838998794556, 98.5848388671875, 127.464309692383, 0.192929536104202, 11.7843704223633, 116.098571777344, 453.226348876953, 128.695922851562, 310.606018066406, 0.185866251587868, 7.50137710571289, 45.6013565063477, -151.55891418457, 4.0, 4.06240129470825, -26.1099758148193
Oc1ccccc1c1ccccc1, 0.860708355903625, 0.372370004653931, 0.627629995346069, 262.743377685547, 1.0, -0.324784398078918, 0.547424376010895, 229.167068481445, 65.257568359375, -0.0375254675745964, 0.0524942465126514, 21.9755516052246, -56.9182205200195, -6.57630968093872, 58.3113555908203, 28.5899295806885, 10.9320697784424, 0.412481009960175, 109.991683959961, 106.858924865723, 0.139291644096375, 9.47982120513916, 95.9357147216797, 365.130859375, 155.88444519043, 360.316467285156, 0.249726191163063, 9.19957733154297, 37.684757232666, -135.963775634766, 0.0, 8.82255458831787, -15.7092046737671
[Na+].[O-]C1=NS(=O)(=O)c2ccccc12, , , , , 0.0, , , , , , , , , , , 44.9931716918945, 13.1268281936646, , , , , , , , , , , , , , 4.0, , 
O=NN(C)CCc1ccccc1, 1.0, 0.30091667175293, 0.69908332824707, 266.33642578125, 0.0, -0.198013842105865, 0.460021615028381, 175.258819580078, 43.6766738891602, -0.0278523825109005, 0.0337392091751099, 12.8539485931396, -28.7408008575439, -4.04264545440674, 0.0, 26.8435153961182, 14.7364835739136, 0.251741081476212, 101.468734741211, 151.693344116211, 0.0, 1.72755217552185, 66.7700271606445, 250.698043823242, 114.643096923828, 380.979522705078, 0.0946763977408409, 4.89709138870239, 23.4651355743408, -75.4392242431641, 1.0, 1.69020962715149, -10.6111879348755
O=NN1CCCCCCCCCCCC1, 1.0, 0.170746937394142, 0.829253077507019, 422.851593017578, 0.0, -0.135302737355232, 0.657114028930664, 335.07470703125, 44.3971099853516, -0.0194485522806644, 0.0248097945004702, 12.6509771347046, -35.1810150146484, -5.0569543838501, 0.0, 40.1250305175781, 27.8549671173096, 0.205598652362823, 215.619918823242, 335.784545898438, 0.0, 3.14879775047302, 170.86083984375, 404.068084716797, 87.0670471191406, 509.918640136719, 0.0567370988428593, 6.45096921920776, 22.5681571960449, -68.9933929443359, 1.0, 0.173209428787231, -9.91717910766602
Cl.Nc1ccc(cc1)c1ccccc1, , , , , 1.0, , , , , , , , , , , 32.4015159606934, 12.8784837722778, , , , , , , , , , , , , , 1.0, , 
Cl.Cl.COc1cc(ccc1N)c1ccc(N)c(OC)c1, , , , , 2.0, , , , , , , , , , , 44.8062744140625, 23.0297260284424, , , , , , , , , , , , , , 2.0, , 
OCc1[nH]n(C)c(=NCCCOc2cccc(CN3CCCCC3)c2)n1, 0.860336661338806, 0.225912615656853, 0.774087369441986, 550.925170898438, 3.0, -0.52134096622467, 1.78636968135834, 1271.37585449219, 114.431533813477, -0.0436377339065075, 0.0416707433760166, 29.6574535369873, -264.074859619141, -22.1038246154785, 99.3996734619141, 61.2145843505859, 41.0854187011719, 0.17017275094986, 392.098541259766, 390.141052246094, 0.139663308858871, 3.68320822715759, 904.849975585938, 1642.41906738281, 160.784103393555, 612.3095703125, 0.0909401103854179, 21.1074848175049, 60.7148323059082, -371.043182373047, 6.0, 0.589451968669891, -31.0573787689209
Cc1cc(N)c(C)cc1C, 0.951884388923645, 0.214187979698181, 0.785812020301819, 287.643859863281, 1.0, -0.137351602315903, 0.503915011882782, 184.456405639648, 28.6990814208984, -0.0216790828853846, 0.0378336720168591, 13.8488893508911, -18.4037628173828, -2.90478372573853, 17.6125545501709, 25.6083087921143, 13.5516910552979, 0.471282511949539, 105.291076660156, 209.241073608398, 0.0481155961751938, 8.30048847198486, 67.5196533203125, 234.733505249023, 78.4027938842773, 348.434112548828, 0.19353649020195, 5.06933975219727, 21.78444480896, -50.2770957946777, 1.0, 4.09304094314575, -7.93555593490601
O=NN(C)C(=NCCC[C@H](N)C(=O)O)O, 0.637525677680969, 0.326961815357208, 0.673038184642792, 294.829223632812, 3.0, -0.582685947418213, 1.19943642616272, 525.421752929688, 62.7420387268066, -0.0824249088764191, 0.0610454343259335, 26.7413902282715, -111.813995361328, -15.8168525695801, 158.784484863281, 29.2631015777588, 18.5408973693848, 0.18759723007679, 129.152053833008, 151.60124206543, 0.362474352121353, 4.22596168518066, 230.164764404297, 780.671508789062, 143.227966308594, 279.272674560547, 0.154790803790092, 11.7142581939697, 62.8482131958008, -255.249771118164, 6.0, 2.44371700286865, -36.1068229675293
O=NN(C)c1ccc(F)cc1, 0.859015583992004, 0.437378704547882, 0.562621295452118, 188.467742919922, 0.0, -0.261921614408493, 0.336922377347946, 112.862770080566, 49.0794143676758, -0.0532479882240295, 0.0297102313488722, 9.95237922668457, -29.3909130096436, -5.97509670257568, 47.2271690368652, 20.5465507507324, 10.4734487533569, 0.344434589147568, 63.1332130432129, 41.9539489746094, 0.140984401106834, 16.2666702270508, 37.8069458007812, 200.601669311523, 146.513793945312, 287.754364013672, 0.205658629536629, 3.33386325836182, 27.7894725799561, -87.738899230957, 1.0, 1.55224478244781, -17.8370933532715
CCOC(=O)N(CC)N=O, 0.889184176921844, 0.268855720758438, 0.731144309043884, 260.291107177734, 0.0, -0.225782468914986, 0.614008009433746, 218.589981079102, 34.0746726989746, -0.0424213409423828, 0.0310276877135038, 11.0460147857666, -28.6155853271484, -5.37646532058716, 39.4510078430176, 20.0739307403564, 15.4240703582764, 0.359111726284027, 92.6649551391602, 164.577087402344, 0.110815852880478, 2.1374626159668, 77.8191452026367, 298.969696044922, 95.7140045166016, 316.554077148438, 0.431778222322464, 3.93243765830994, 26.148229598999, -80.3797073364258, 3.0, 2.77008390426636, -15.1022138595581
CN(N=O)C(=N)O, 0.630771934986115, 0.466381579637527, 0.533618450164795, 145.564651489258, 2.0, -0.385562747716904, 0.441148191690445, 120.339889526367, 34.7049598693848, -0.107442297041416, 0.0429893508553505, 11.7269744873047, -28.6909713745117, -7.99512910842896, 100.720947265625, 11.7579650878906, 7.08403491973877, 0.404590845108032, 39.7082748413086, 18.3414039611816, 0.369228065013885, 12.7436504364014, 32.8272666931152, 225.516738891602, 127.223243713379, 172.066940307617, 0.281978189945221, 3.19897675514221, 41.0359344482422, -105.176849365234, 3.0, 1.64054918289185, -29.3089580535889
CC(=Nc1ccc(cc1)/N=N/c1cc(C)ccc1O)O, 0.79083514213562, 0.322961300611496, 0.677038669586182, 398.097900390625, 2.0, -0.506654322147369, 1.06212282180786, 624.526916503906, 111.661460876465, -0.048723790794611, 0.0504979230463505, 29.6927146911621, -175.171936035156, -16.8458862304688, 122.988677978516, 41.3058967590332, 19.0381050109863, 0.228292301297188, 234.081069946289, 208.197067260742, 0.209164872765541, 5.83835220336914, 367.221038818359, 922.43896484375, 189.900848388672, 465.010070800781, 0.139671742916107, 17.4592800140381, 58.3422431945801, -297.912078857422, 4.0, 5.08276224136353, -28.6495265960693
OCCOCCO, 0.577250897884369, 0.235353380441666, 0.764646589756012, 310.516693115234, 2.0, -0.273654192686081, 0.88908326625824, 361.049377441406, 38.8122482299805, -0.0923188552260399, 0.0741597786545753, 30.1156768798828, -45.1284561157227, -15.2243499755859, 171.674911499023, 16.1139297485352, 12.8480701446533, 0.338318467140198, 126.098266601562, 214.941619873047, 0.422749072313309, 12.5639429092407, 146.619186401367, 472.178100585938, 95.5750732421875, 234.416839599609, 0.180464118719101, 12.2297277450562, 67.6056060791016, -111.128715515137, 3.0, 5.73285055160522, -37.4899253845215
Cl.N=c1ccc(/N=N/c2ccccc2)c(N)[nH]1, , , , , 3.0, , , , , , , , , , , 37.7086868286133, 19.2313117980957, , , , , , , , , , , , , , 5.0, , 
Cn1ccnc1S, 0.928041040897369, 0.300283312797546, 0.699716687202454, 219.661437988281, 1.0, -0.218671873211861, 0.509546637535095, 159.961517333984, 29.5933685302734, -0.0506875216960907, 0.0395410880446434, 12.4130983352661, -21.5504379272461, -4.99533033370972, 22.590015411377, 18.8079299926758, 15.8520698547363, 0.40080863237381, 68.958122253418, 125.393760681152, 0.0719589665532112, 6.43360996246338, 50.2165756225586, 228.608978271484, 94.2676773071289, 291.339111328125, 0.170866325497627, 3.89683294296265, 28.3253860473633, -68.6474685668945, 2.0, 2.55900120735168, -15.9122877120972
NN, , , , , 2.0, , , , , , , , , , , 4.86717176437378, 1.7328280210495, , , , , , , , , , , , , , 2.0, , 
FC(=C(F)F)F, 0.802327454090118, 0.802327454090118, 0.197672545909882, 48.3051300048828, 0.0, -0.535825490951538, 0.132013410329819, 32.2600440979004, 47.9121246337891, -0.133956372737885, 0.0660067051649094, 16.1300220489502, -31.9975814819336, -7.9993953704834, 48.3051300048828, 5.7480001449585, 4.81199979782104, 0.25, 11.8042974472046, -147.759185791016, 0.197672545909882, 11.7723903656006, 7.88336896896362, 163.199417114258, 196.064315795898, 196.064315795898, 0.5, 3.94168448448181, 48.8648643493652, -130.939376831055, 0.0, 18.8062934875488, -32.7348442077637
CN(C)c1ccc(/N=N/c2ccccc2)cc1, 0.988833844661713, 0.314751327037811, 0.685248672962189, 334.377349853516, 0.0, -0.314085066318512, 0.683798134326935, 333.669525146484, 74.9453811645508, -0.0259988233447075, 0.0364367552101612, 17.7798595428467, -74.786735534668, -6.19057464599609, 5.44869995117188, 37.94189453125, 19.6981048583984, 0.281293779611588, 163.164428710938, 180.78971862793, 0.0111661702394485, 1.53268539905548, 162.819030761719, 486.932037353516, 153.587615966797, 482.516265869141, 0.0861977115273476, 8.67594909667969, 30.4663753509521, -153.262496948242, 3.0, 0.243972167372704, -12.6865148544312
CN(C)c1ccccc1, 0.984526872634888, 0.252414226531982, 0.747585773468018, 246.178146362305, 0.0, -0.143474906682968, 0.424935668706894, 139.930267333984, 27.3710041046143, -0.0153518477454782, 0.0370104759931564, 12.1874580383301, -15.5579681396484, -1.66470611095428, 5.09527063369751, 22.5147228240967, 14.0052766799927, 0.493833303451538, 81.0658493041992, 163.058776855469, 0.0154731515794992, 2.51621437072754, 46.0786895751953, 187.176193237305, 83.1193771362305, 324.202239990234, 0.11196544021368, 4.01329946517944, 17.2427825927734, -47.2459335327148, 1.0, 1.54063487052917, -5.05532503128052
Clc1cc(Cl)c(O)c(Cl)c1, 0.823316097259521, 0.667796075344086, 0.332203924655914, 129.75373840332, 1.0, -0.508379399776459, 0.252900004386902, 98.7788467407227, 101.876510620117, -0.0956593155860901, 0.0426672697067261, 16.6651782989502, -77.5564880371094, -14.593433380127, 69.0100173950195, 19.9023780822754, 4.53962087631226, 0.46854367852211, 50.6798095703125, -131.077117919922, 0.17668391764164, 13.4903717041016, 38.5814933776855, 297.343994140625, 260.830841064453, 321.574554443359, 0.286295801401138, 6.50916147232056, 54.0282325744629, -198.565155029297, 0.0, 11.5142116546631, -37.3630523681641
C=CC(O)c1ccc2OCOc2c1, 0.759020626544952, 0.355366945266724, 0.644633054733276, 273.705627441406, 1.0, -0.458880662918091, 0.832406222820282, 353.432495117188, 64.0647811889648, -0.0753517895936966, 0.0569613389670849, 24.1852931976318, -82.7260131835938, -13.5842571258545, 102.317764282227, 26.6739292144775, 14.7640695571899, 0.297167658805847, 116.213050842285, 122.819892883301, 0.240979373455048, 8.50531196594238, 150.064376831055, 548.269287109375, 150.8857421875, 322.273620605469, 0.163438007235527, 10.2688665390015, 56.179012298584, -194.836776733398, 1.0, 3.30825901031494, -31.9937191009521
Nc1ccc(cc1)Sc1ccc(N)cc1, 0.884350419044495, 0.399311453104019, 0.600688517093658, 293.715972900391, 2.0, -0.420803368091583, 0.633019030094147, 309.524475097656, 95.4702835083008, -0.0509578734636307, 0.0494238883256912, 24.166576385498, -100.60871887207, -12.1833782196045, 56.5486679077148, 34.2215156555176, 14.078483581543, 0.286995559930801, 143.616973876953, 98.4664459228516, 0.115649610757828, 5.61260414123535, 151.346786499023, 515.282775878906, 195.249526977539, 432.416839599609, 0.117761731147766, 11.8166217803955, 49.0832176208496, -205.758331298828, 2.0, 3.5690290927887, -24.9166412353516
OC(=N)N(CC=C)N=O, 0.707302391529083, 0.377222776412964, 0.622777223587036, 217.899551391602, 2.0, -0.375797986984253, 0.62042498588562, 217.076538085938, 46.179069519043, -0.070881687104702, 0.0644113793969154, 22.5364875793457, -46.0046463012695, -8.67723369598389, 102.410095214844, 16.61155128479, 9.27044868469238, 0.335732817649841, 76.2394866943359, 85.9154815673828, 0.292697578668594, 9.71427059173584, 75.951530456543, 348.562103271484, 131.984069824219, 247.473541259766, 0.23456983268261, 7.88514804840088, 47.3368301391602, -131.485565185547, 3.0, 2.92125415802002, -24.8003425598145
CCN(N=O)CC(F)(F)F, 1.0, 0.51897919178009, 0.481020838022232, 150.45002746582, 0.0, -0.437413722276688, 0.405421078205109, 126.804512023926, 50.7699432373047, -0.0794928967952728, 0.0170107930898666, 5.32050609588623, -42.7906761169434, -7.77651596069336, 0.0, 16.3805503845215, 12.879448890686, 0.200959533452988, 47.0566101074219, -11.8723239898682, 0.0, 7.47756052017212, 39.660945892334, 263.615447998047, 162.322341918945, 312.772369384766, 0.47878760099411, 1.66410732269287, 30.183687210083, -136.810928344727, 1.0, 0.0, -24.8631801605225
Cl.Cc1cc(N)c(C)cc1C, , , , , 1.0, , , , , , , , , , , 28.4551029205322, 15.0648975372314, , , , , , , , , , , , , , 1.0, , 
c1ccc(cc1)OCC1OC1, 0.875562727451324, 0.320895880460739, 0.679104149341583, 258.619842529297, 0.0, -0.307101726531982, 0.649911940097809, 247.502716064453, 46.5387840270996, -0.0554411895573139, 0.0430833548307419, 16.4072189331055, -44.5382537841797, -8.04050731658936, 47.3888320922852, 24.111930847168, 14.7640695571899, 0.386612564325333, 98.488899230957, 136.414657592773, 0.124437287449837, 14.2363014221191, 94.2552261352539, 364.454742431641, 122.205169677734, 333.436187744141, 0.109954178333282, 6.2482795715332, 37.5206108093262, -116.952018737793, 1.0, 0.186727181077003, -21.1133918762207
COc1cc2c(cc1N)oc1ccccc21, 0.878918707370758, 0.332747280597687, 0.667252719402313, 297.414733886719, 1.0, -0.395515441894531, 0.793120682239532, 353.517913818359, 66.1087341308594, -0.0461545921862125, 0.0456421747803688, 20.3441009521484, -78.5792236328125, -9.16978645324707, 53.9695930480957, 32.9187240600586, 15.1972770690918, 0.291956543922424, 132.566757202148, 149.099197387695, 0.121081277728081, 3.59190320968628, 157.573638916016, 529.811096191406, 148.315551757812, 391.760681152344, 0.104474797844887, 9.0679817199707, 40.9165992736816, -176.293212890625, 1.0, 1.85357964038849, -20.5725002288818
O=NN(C)C, 1.0, 0.212371408939362, 0.787628591060638, 214.516906738281, 0.0, -0.0635026842355728, 0.235514432191849, 64.1442337036133, 15.7534675598145, -0.0288418829441071, 0.0279784444719553, 7.62015199661255, -4.7105565071106, -2.1394579410553, 0.0, 10.5227575302124, 8.17724227905273, 0.565301597118378, 58.4253883361816, 156.675872802734, 0.0, 4.87830543518066, 17.4701919555664, 81.4396896362305, 57.8410415649414, 272.357940673828, 0.138189539313316, 2.07540893554688, 15.4754686355591, -17.2954616546631, 1.0, 4.20953845977783, -7.85531616210938
COc1ccc(cc1OC1CCCC1)C(=O)N=c1c(Cl)c[nH]cc1Cl, 0.904617130756378, 0.327742069959641, 0.672257959842682, 467.505767822266, 1.0, -0.670620143413544, 1.37556254863739, 956.602233886719, 158.501815795898, -0.0534986183047295, 0.0340212993323803, 23.6593017578125, -324.323669433594, -25.8728713989258, 66.3317413330078, 55.3154449462891, 31.6605548858643, 0.169092744588852, 325.115753173828, 239.585357666016, 0.0953828692436218, 0.866802513599396, 665.246215820312, 1422.96899414062, 227.92041015625, 629.094421386719, 0.1354059278965, 16.453296661377, 60.863639831543, -466.366790771484, 3.0, 0.689850091934204, -37.2043380737305
Cl.CN(C)CCN(Cc1cccs1)c1ccccn1, , , , , 0.0, , , , , , , , , , , 46.3558616638184, 29.8441390991211, , , , , , , , , , , , , , 3.0, , 
C=C/C/1=C\[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)C23[O-], 0.863389253616333, 0.298669636249542, 0.701330363750458, 493.899688720703, 0.0, -0.807572245597839, 1.8963258266449, 1335.45446777344, 148.123275756836, -0.0468299947679043, 0.030930120497942, 21.7819995880127, -400.510223388672, -23.2250328063965, 96.2057266235352, 61.6774101257324, 41.7365875244141, 0.114223644137383, 347.820251464844, 283.566802978516, 0.136610731482506, 0.250477910041809, 940.470520019531, 1904.17309570312, 210.332885742188, 608.02685546875, 0.109038800001144, 15.3395929336548, 54.7612075805664, -568.718688964844, 7.0, 0.144023180007935, -32.9792060852051
ClC(Cl)(Cl)Cl, 0.846327185630798, 0.846327185630798, 0.153672829270363, 74.2817153930664, 0.0, -0.317169815301895, 0.0575904734432697, 27.8378372192383, 197.746109008789, -0.0792924538254738, 0.0575904734432697, 27.8378372192383, -74.1073913574219, -18.5268478393555, 74.2817153930664, 10.4799995422363, 1.67999994754791, 0.25, 35.9059791564941, -334.812286376953, 0.153672829270363, 23.3985824584961, 13.4561347961426, 181.150024414062, 409.093994140625, 409.093994140625, 1.0, 13.4561347961426, 66.165885925293, -153.312194824219, 0.0, 74.2817153930664, -38.3280487060547
CCOC(=N)O, 0.595943212509155, 0.345220148563385, 0.654779851436615, 175.720626831055, 2.0, -0.322189837694168, 0.611098170280457, 163.997970581055, 24.8628597259521, -0.0931084007024765, 0.0554299168288708, 14.8755044937134, -23.2042083740234, -6.70569467544556, 108.435089111328, 12.6515512466431, 9.56844902038574, 0.349160969257355, 47.1574401855469, 83.0752868652344, 0.404056757688522, 11.6639699935913, 44.011474609375, 250.462753295898, 92.6453475952148, 159.930892944336, 0.295053899288177, 3.99207925796509, 39.8626289367676, -86.4647979736328, 3.0, 2.55173802375793, -24.9871273040771
O=NN(C)c1ccccc1, 1.0, 0.354358285665512, 0.64564174413681, 210.833099365234, 0.0, -0.188298940658569, 0.343081146478653, 112.032508850098, 37.7865295410156, -0.0311382003128529, 0.0328709110617638, 10.7339344024658, -20.0790100097656, -3.32038116455078, 0.0, 20.656343460083, 10.3636560440063, 0.254208505153656, 68.8471527099609, 95.1180648803711, 0.0, 0.793628215789795, 36.5840072631836, 173.521179199219, 115.715034484863, 326.548126220703, 0.119887880980968, 3.50514626502991, 20.9020557403564, -61.4886665344238, 1.0, 1.53825604915619, -10.1681213378906
OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)CC12C, 0.660098850727081, 0.339309722185135, 0.660690248012543, 412.076934814453, 3.0, -0.756142973899841, 1.47233128547668, 918.302856445312, 131.994903564453, -0.0877061933279037, 0.0453184321522713, 28.2654113769531, -294.147216796875, -34.1185913085938, 211.998626708984, 59.6402053833008, 32.5257949829102, 0.176106959581375, 257.015167236328, 200.447189331055, 0.339901149272919, 3.33519196510315, 572.751647949219, 1389.91430664062, 211.629760742188, 411.708068847656, 0.0948407351970673, 17.6293258666992, 82.9683532714844, -471.611450195312, 5.0, 1.49592483043671, -54.702938079834
COc1ccc(O)cc1, 0.762624144554138, 0.365680456161499, 0.634319543838501, 210.195068359375, 1.0, -0.3022381067276, 0.524270713329315, 173.728073120117, 40.1541633605957, -0.0669379383325577, 0.0479737967252731, 15.8971214294434, -33.1877708435059, -7.35023355484009, 78.6594619750977, 19.2583446502686, 10.6616563796997, 0.436047166585922, 69.6525344848633, 89.0191879272461, 0.237375855445862, 16.1311473846436, 57.5684356689453, 273.881011962891, 121.175872802734, 252.711486816406, 0.263501137495041, 5.26784420013428, 38.0784072875977, -100.152931213379, 0.0, 5.71843004226685, -22.1812858581543
Cc1cc(C)nc(n1)c1ccc(o1)N(=O)=O, , , , , 0.0, , , , , , , , , , , 29.3071365356445, 15.6508626937866, , , , , , , , , , , , , , 2.0, , 
O=C1c2ccccc2C(=O)c2c1ccc(C)c2N, 0.843094646930695, 0.390293926000595, 0.609706044197083, 292.642150878906, 1.0, -0.498445242643356, 0.778656959533691, 373.733917236328, 89.9134140014648, -0.0576277747750282, 0.0383001603186131, 18.3830242156982, -114.828620910645, -13.2759170532227, 75.3102493286133, 36.4387245178223, 13.2812767028809, 0.236165687441826, 140.460174560547, 105.311790466309, 0.156905353069305, 3.74909734725952, 179.38200378418, 612.973937988281, 187.330352783203, 404.662231445312, 0.153319329023361, 8.82334518432617, 46.0427703857422, -239.240005493164, 3.0, 1.06559264659882, -27.6597461700439
Cc1ncc(N(=O)=O)n1C, 0.95179146528244, 0.349404484033585, 0.650595486164093, 210.154907226562, 1.0, -0.291249364614487, 0.542309939861298, 175.176574707031, 36.4573822021484, -0.0460689626634121, 0.0366856642067432, 11.8501787185669, -30.3893890380859, -4.80690336227417, 15.5722856521606, 19.0383434295654, 12.641655921936, 0.382344335317612, 67.8840942382812, 97.2905120849609, 0.0482085272669792, 1.67788457870483, 56.5854187011719, 269.255737304688, 112.864402770996, 307.447021484375, 0.249167785048485, 3.82783651351929, 26.7313423156738, -94.0791702270508, 2.0, 0.893302917480469, -14.8811645507812
COc1cc(ccc1c1nc2cnccc2[nH]1)S(=O)C, 0.822012722492218, 0.253696918487549, 0.746303081512451, 410.754150390625, 2.0, -0.389524817466736, 1.1458694934845, 630.669555664062, 76.8508453369141, -0.0490741245448589, 0.0440959297120571, 24.2697448730469, -117.99634552002, -14.8657217025757, 97.9615631103516, 42.4458961486816, 25.3321056365967, 0.227035135030746, 226.072982788086, 271.123107910156, 0.177987277507782, 0.038794219493866, 347.111175537109, 845.058227539062, 139.63102722168, 452.423614501953, 0.0847240909934044, 13.3577070236206, 51.2794151306152, -214.388671875, 4.0, 0.785319268703461, -27.0096702575684
CCN(=O)=NC, 1.0, 0.266055107116699, 0.733944892883301, 232.7822265625, 0.0, -0.122115820646286, 0.336871117353439, 106.84400177002, 26.7635898590088, -0.0316539071500301, 0.0305727794766426, 9.69664096832275, -12.2841377258301, -3.18419790267944, 0.0, 13.6163444519043, 10.3636560440063, 0.390919417142868, 73.83056640625, 148.398635864258, 0.0, 7.01173782348633, 33.887264251709, 145.574966430664, 84.3835906982422, 317.165832519531, 0.167370453476906, 3.07544302940369, 19.736177444458, -38.7309646606445, 1.0, 1.54222750663757, -10.0395364761353
Clc1ccc(Cl)cc1, 1.0, 0.572520077228546, 0.427479922771454, 149.556991577148, 0.0, -0.23011676967144, 0.171819821000099, 60.1124267578125, 70.0765533447266, -0.059131383895874, 0.02847545966506, 9.96234893798828, -28.1663303375244, -7.23769092559814, 0.0, 17.5871715545654, 5.21282815933228, 0.324440598487854, 52.3236122131348, -50.7433662414551, 0.0, 23.2880554199219, 21.0307731628418, 140.620468139648, 200.300354003906, 349.857360839844, 0.180951297283173, 3.48540091514587, 30.6498985290527, -80.5080413818359, 0.0, 0.921889185905457, -20.6875495910645
CCBr, 1.0, 0.42180347442627, 0.57819652557373, 180.321914672852, 0.0, -0.0815272107720375, 0.11175524443388, 34.8530654907227, 41.0257225036621, -0.0465671792626381, 0.0178502630442381, 5.56695413589478, -7.92955255508423, -4.52924728393555, 0.0, 9.90396499633789, 6.75603485107422, 0.74269026517868, 56.2369270324707, 48.7742385864258, 0.0, 63.1781158447266, 10.8696117401123, 60.278923034668, 131.54768371582, 311.869598388672, 0.234540984034538, 1.73616373538971, 20.0898418426514, -25.4258594512939, 0.0, 5.93048620223999, -14.5228881835938
O=NN1CC(C)N(C(C)C1)C(=O)c1ccccc1, 0.944275677204132, 0.321356624364853, 0.678643345832825, 353.16259765625, 0.0, -0.378101050853729, 0.798476696014404, 415.523254394531, 87.0268859863281, -0.039715901017189, 0.0296719670295715, 15.4411430358887, -102.393898010254, -10.755500793457, 28.9986419677734, 39.1194801330566, 23.1405181884766, 0.233412593603134, 183.784042358398, 185.930221557617, 0.0557242929935455, 6.68056201934814, 216.236206054688, 612.28515625, 167.232376098633, 491.396331787109, 0.199045017361641, 8.03549289703369, 36.1091003417969, -196.76188659668, 3.0, 0.0751163735985756, -20.6679553985596
[Cd+2].[O-]S(=O)(=O)[O-], , , , , 0.0, , , , , , , , , , , 13.3079996109009, 8.39200019836426, , , , , , , , , , , , , , 4.0, , 
NNc1scc(n1)c1ccc(cc1)N(=O)=O, 0.900803327560425, 0.486508101224899, 0.513491868972778, 234.179489135742, 3.0, -0.664611399173737, 0.701473534107208, 319.909057617188, 101.186042785645, -0.0660758092999458, 0.0452156886458397, 20.6207485198975, -138.228729248047, -13.7427291870117, 45.2389335632324, 32.7455177307129, 15.9944839477539, 0.20823435485363, 106.798248291016, 12.3060274124146, 0.0991966724395752, 0.147192180156708, 145.895477294922, 623.007080078125, 221.873458862305, 410.814025878906, 0.104883171617985, 9.40415287017822, 50.7548141479492, -303.097991943359, 3.0, 2.46872544288635, -30.1340656280518
[OH-].[OH-].O.O.O.O.O.[Cr].[Cr].[Na+].[Na+], , , , , 5.0, , , , , , , , , , , 84.0155181884766, 1.62248396873474, , , , , , , , , , , , , , 7.0, , 
C=CC=C, 1.0, 0.37813475728035, 0.621865212917328, 173.569595336914, 0.0, -0.127147406339645, 0.209101513028145, 58.3625869750977, 29.4578704833984, -0.0318165570497513, 0.0348384827375412, 9.72381210327148, -9.90517711639404, -2.47860836982727, 0.0, 11.0407581329346, 6.559241771698, 0.293559193611145, 48.4452285766602, 68.0279159545898, 0.0, 7.18252754211426, 16.2896556854248, 93.8508605957031, 105.54167175293, 279.111267089844, 0.181896656751633, 2.71402549743652, 18.6041717529297, -35.4882736206055, 0.0, 4.72006607055664, -8.8803596496582
COc1ccc(cc1)CN(CCN(C)C)c1ccccn1.OC(=O)/C=C\C(=O)O, , , , , 2.0, , , , , , , , , , , 62.2734107971191, 38.628589630127, , , , , , , , , , , , , , 7.0, , 
Cl.Nc1ccc(Cl)cc1, , , , , 1.0, , , , , , , , , , , 20.6875514984131, 7.83244895935059, , , , , , , , , , , , , , 1.0, , 
Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl, , , , , 0.0, , , , , , , , , , , 37.1375846862793, 8.53841400146484, , , , , , , , , , , , , , 0.0, , 
C=CCOC(=O)CC(C)C, 0.860777854919434, 0.268907368183136, 0.731092631816864, 283.309173583984, 0.0, -0.243490040302277, 0.661989212036133, 256.530578613281, 40.3811988830566, -0.0471358448266983, 0.0310934372246265, 12.049165725708, -36.564338684082, -7.07828092575073, 53.950626373291, 25.0191020965576, 18.178897857666, 0.343967795372009, 109.786491394043, 179.103607177734, 0.139222130179405, 3.86934590339661, 99.4093933105469, 350.886566162109, 104.205574035645, 333.564117431641, 0.289350479841232, 4.66922950744629, 30.3150005340576, -94.3559875488281, 2.0, 1.08286213874817, -18.2658348083496
CNN(=O)=O, , , , , 1.0, , , , , , , , , , , 8.23117160797119, 4.96882820129395, , , , , , , , , , , , , , 1.0, , 
[OH-].[OH-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , , , , 0.0, , , , , , , , , , , 40.5239295959473, 10.9320697784424, , , , , , , , , , , , , , 8.0, , 
c1ccc(cc1)C1OC1, 0.900216102600098, 0.326823055744171, 0.673176944255829, 216.144393920898, 0.0, -0.222893580794334, 0.459107249975204, 147.410659790039, 33.693187713623, -0.0499786324799061, 0.0426477529108524, 13.6933870315552, -22.9787826538086, -5.15245008468628, 32.0387229919434, 20.216344833374, 10.6616563796997, 0.538754999637604, 69.3998718261719, 111.207695007324, 0.0997838973999023, 17.261022567749, 47.3307723999023, 218.977569580078, 104.936698913574, 289.042358398438, 0.156108051538467, 4.39668750762939, 29.7405796051025, -71.5669174194336, 1.0, 0.265106946229935, -16.0471935272217
Oc1cc(O)cc(c1)C(O)CNC(C)(C)C, 0.679132223129272, 0.327590346336365, 0.672409653663635, 354.572296142578, 4.0, -0.532417058944702, 1.09283554553986, 576.26953125, 91.0904388427734, -0.0798033848404884, 0.0465667471289635, 24.5553855895996, -148.044967651367, -22.1902904510498, 169.198654174805, 37.2950668334961, 21.4309329986572, 0.237814456224442, 186.971603393555, 181.828704833984, 0.320867747068405, 5.43169403076172, 303.876068115234, 857.021545410156, 172.743591308594, 358.117218017578, 0.134002491831779, 12.9484443664551, 66.6369781494141, -280.751983642578, 2.0, 2.94069409370422, -42.0815925598145
[Na+].[Na+].[Cu+2].[O-]c1ccc(/N=N/c2cc(ccc2[O-])S(=O)(=O)O)c([O-])c1N=Nc1ccc(cc1)c1ccc(N=Nc2ccc([O-])c(c2)C(=O)O)cc1, , , , , 2.0, , , , , , , , , , , 136.580276489258, 34.9037246704102, , , , , , , , , , , , , , 11.0, , 
CCCCCN(N=O)C(=N)O, 0.803090155124664, 0.300857663154602, 0.699142336845398, 294.443054199219, 2.0, -0.311353474855423, 0.723532795906067, 304.715087890625, 53.3620529174805, -0.0566743351519108, 0.0412716828286648, 17.3815250396729, -55.2236557006836, -10.0521249771118, 82.9283752441406, 24.1323089599609, 15.8296909332275, 0.323197364807129, 124.004379272461, 167.737167358398, 0.196909844875336, 9.18588542938232, 128.330429077148, 435.841247558594, 126.70588684082, 338.220581054688, 0.225514903664589, 7.3202109336853, 41.2498626708984, -131.126190185547, 3.0, 1.5248099565506, -23.868335723877
ClC(Cl)(Cl)C(Cl)(Cl)Cl, 1.0, 1.0, 0.0, 0.0, 0.0, -0.662360489368439, 0.0, 0.0, 99.5189056396484, -0.110393412411213, 0.0, 0.0, -65.9173889160156, -10.9862308502197, 0.0, 16.6000003814697, 2.51999998092651, 0.16666667163372, 0.0, -315.466156005859, 0.0, 8.81879997253418, 0.0, 208.95231628418, 315.466156005859, 315.466156005859, 0.5, 0.0, 34.8253860473633, -208.95231628418, 0.0, 0.0, -34.8253860473633
CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12, 0.633591175079346, 0.381400406360626, 0.618599593639374, 302.476409912109, 1.0, -0.738885283470154, 1.19841015338898, 585.986145019531, 91.1895217895508, -0.0943540558218956, 0.0474549122154713, 23.2040100097656, -176.661041259766, -22.559232711792, 179.16276550293, 35.9915161132812, 20.8464832305908, 0.180604815483093, 147.901779174805, 115.983184814453, 0.366408795118332, 0.377666801214218, 286.529418945312, 947.278625488281, 186.493225097656, 309.806854248047, 0.141862466931343, 11.3460559844971, 69.3402786254883, -361.292449951172, 3.0, 0.562134325504303, -46.1362686157227
Oc1nnc(o1)c1ccc(o1)N(=O)=O, , , , , 1.0, , , , , , , , , , , 19.8703784942627, 9.68762111663818, , , , , , , , , , , , , , 2.0, , 
CC(=O)N(O)c1ccc2c(c1)Cc1ccccc21, 0.848669648170471, 0.422433346509933, 0.577566683292389, 327.084899902344, 1.0, -0.481186866760254, 0.65789669752121, 372.577026367188, 135.479904174805, -0.0435743033885956, 0.0381057523190975, 21.5798740386963, -154.322937011719, -13.9748506546021, 85.7006988525391, 37.7723083496094, 15.8296909332275, 0.264260560274124, 185.233200073242, 87.8543930053711, 0.151330336928368, 5.41107940673828, 210.996109008789, 645.08056640625, 239.230499267578, 480.614685058594, 0.209171205759048, 12.2210140228271, 46.2566719055176, -272.503540039062, 1.0, 4.59490442276001, -24.6767978668213
Cc1cc(ccc1N)Cc1ccc(N)c(C)c1, 0.883873581886292, 0.323662161827087, 0.676337838172913, 373.261108398438, 2.0, -0.37043172121048, 0.774069428443909, 427.19775390625, 98.5802764892578, -0.0443463250994682, 0.0397146008908749, 21.9179153442383, -112.825233459473, -13.5069017410278, 64.088493347168, 40.6022758483887, 18.3577251434326, 0.264067322015762, 205.997421264648, 194.636627197266, 0.116126410663128, 7.71520519256592, 235.764282226562, 631.633666992188, 178.624481201172, 487.797088623047, 0.108438834547997, 12.0961809158325, 46.3920135498047, -204.435913085938, 2.0, 1.76318359375, -24.4740982055664
c1cccnc1, 0.887919783592224, 0.306017309427261, 0.693982720375061, 172.517028808594, 0.0, -0.125616475939751, 0.28487166762352, 70.8161926269531, 18.9109191894531, -0.0388828590512276, 0.0439435318112373, 10.9239139556885, -7.76270771026611, -2.40283989906311, 27.8619995117188, 13.2339649200439, 6.78603506088257, 0.643164932727814, 42.8859748840332, 96.4442443847656, 0.112080216407776, 17.9198608398438, 17.6041831970215, 102.043167114258, 76.0727844238281, 220.727813720703, 0.203332528471947, 2.71557378768921, 20.5897979736328, -31.2269744873047, 1.0, 5.70363140106201, -9.66588306427002
O=NN(CC(C)O)CC(C)O, 0.802520990371704, 0.269553273916245, 0.730446696281433, 265.852264404297, 2.0, -0.308878511190414, 0.837011814117432, 304.637542724609, 35.7065849304199, -0.0586869902908802, 0.0420490726828575, 15.3041162490845, -40.915828704834, -7.77401733398438, 71.8741607666016, 24.5011024475098, 16.9228973388672, 0.341551572084427, 96.7591857910156, 167.746063232422, 0.197479009628296, 3.08345937728882, 110.875419616699, 417.056488037109, 98.106201171875, 292.084320068359, 0.183410257101059, 5.57006311416626, 36.6637420654297, -112.418952941895, 3.0, 3.78556418418884, -21.3596267700195
OCC(O)CN(N=O)CC(C)O, 0.705200433731079, 0.305248290300369, 0.694751679897308, 261.143005371094, 3.0, -0.45743802189827, 1.04113876819611, 391.342834472656, 43.1271514892578, -0.079609788954258, 0.0531405508518219, 19.9744491577148, -64.6293487548828, -11.2477073669434, 110.809143066406, 25.3031024932861, 16.9228973388672, 0.262275755405426, 98.1583251953125, 146.406387329102, 0.294799566268921, 6.78960800170898, 147.097793579102, 563.284484863281, 114.736610412598, 265.070465087891, 0.140327051281929, 7.50798797607422, 49.8981437683105, -171.941619873047, 4.0, 0.260763019323349, -29.9236965179443
CCCc1cc(O)nc(S)n1, 0.823128461837769, 0.363670200109482, 0.636329770088196, 240.918792724609, 1.0, -0.363607197999954, 0.636219561100006, 240.877059936523, 52.1296195983887, -0.0675210356712341, 0.0404606126248837, 15.3186635971069, -52.1205902099609, -9.67867565155029, 66.9647750854492, 24.8899307250977, 15.8520698547363, 0.344647526741028, 91.213493347168, 103.230781555176, 0.176871553063393, 12.6713848114014, 91.1976928710938, 378.541229248047, 137.688018798828, 311.642028808594, 0.219496220350266, 5.79975032806396, 40.8825874328613, -137.664169311523, 2.0, 4.73431301116943, -25.5639247894287
CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)C(=O)CC[C@@H]32)C1, 0.846935391426086, 0.17359347641468, 0.826406538486481, 519.056213378906, 0.0, -0.253508150577545, 1.20684707164764, 758.006408691406, 68.4817276000977, -0.0362601391971111, 0.0340566411614418, 21.3905754089355, -100.00764465332, -14.3044366836548, 96.138069152832, 59.3697891235352, 36.6282081604004, 0.213890850543976, 326.013092041016, 410.024169921875, 0.153064593672752, 0.395938962697983, 476.094909667969, 917.231872558594, 109.032012939453, 531.950134277344, 0.17683082818985, 13.4351682662964, 44.1651420593262, -159.225479125977, 3.0, 3.98730230331421, -22.7745666503906
BrC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CBr, 0.643460929393768 0.643460929393768, 0.503844201564789 0.503844201564789, 0.496155798435211 0.496155798435211, 221.901000976562 221.901000976562, 4.0 4.0, -0.922870934009552 -0.922870934009552, 0.908788442611694 0.908788442611694, 406.447021484375 406.447021484375, 100.780982971191 100.780982971191, -0.122886039316654 -0.122886039316654, 0.0506412163376808 0.0506412163376808, 22.6488056182861 22.6488056182861, -184.596435546875 -184.596435546875, -24.5801696777344 -24.5801696777344, 159.458724975586 159.458724975586, 27.8695163726807 27.8695163726807, 15.6984844207764 15.6984844207764, 0.212026298046112 0.212026298046112, 99.2431259155273 99.2431259155273, -3.43855500221252 -3.43855500221252, 0.356539040803909 0.356539040803909, 6.39452600479126 6.39452600479126, 181.779586791992 181.779586791992, 819.192321777344 819.192321777344, 225.339553833008 225.339553833008, 287.781829833984 287.781829833984, 0.114851489663124 0.114851489663124, 10.1294641494751 10.1294641494751, 77.6084213256836 77.6084213256836, -412.745300292969 -412.745300292969, 4.0 4.0, 1.50158333778381 1.50158333778381, -54.9596176147461 -54.9596176147461
CNNCc1ccc(cc1)C(=O)NC(C)C, 0.871301174163818, 0.249493107199669, 0.75050687789917, 385.902313232422, 3.0, -0.345612525939941, 1.03964626789093, 534.574584960938, 65.9635391235352, -0.0389076061546803, 0.0408419221639633, 21.0004634857178, -91.3765716552734, -10.2867908477783, 66.1754989624023, 37.8910675048828, 22.3889331817627, 0.198432177305222, 198.426681518555, 257.61572265625, 0.12869881093502, 8.95703029632568, 274.872314453125, 712.28466796875, 128.286590576172, 448.013397216797, 0.16689071059227, 10.7982044219971, 41.0063209533691, -177.710113525391, 4.0, 0.251927405595779, -20.005859375
CCCCN(N=O)CCCC, 1.0, 0.155340641736984, 0.844659328460693, 337.290924072266, 0.0, -0.0947897881269455, 0.515416145324707, 205.816909790039, 24.7702960968018, -0.0176320914179087, 0.0243018642067909, 9.70426464080811, -15.1149816513062, -2.81157636642456, 0.0, 29.0842742919922, 21.295726776123, 0.266992032527924, 134.687622070312, 275.260009765625, 0.0, 1.12448966503143, 82.1871871948242, 243.668548583984, 62.0309104919434, 399.321807861328, 0.0736788734793663, 3.87512469291687, 16.7451438903809, -37.8516311645508, 1.0, 1.43270635604858, -7.0408787727356
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C, , , , , 3.0, , , , , , , , , , , 40.7378616333008, 23.9021396636963, , , , , , , , , , , , , , 4.0, , 
CC1CC(=O)O1, 0.69554215669632, 0.366542309522629, 0.633457720279694, 186.428756713867, 0.0, -0.225499302148819, 0.38970747590065, 114.692230224609, 31.7478733062744, -0.081667996942997, 0.029091389849782, 8.56169414520264, -19.5315074920654, -7.07363176345825, 89.6029739379883, 12.6447582244873, 9.43324184417725, 0.507070124149323, 54.8666152954102, 78.5541076660156, 0.30445784330368, 13.2999601364136, 33.7543144226074, 181.05744934082, 107.874641418457, 204.700424194336, 0.429584622383118, 2.51973581314087, 32.5968627929688, -66.3652114868164, 2.0, 3.14779686927795, -24.0351676940918
Cc1ccccc1, 1.0, 0.294301688671112, 0.705698311328888, 208.810012817383, 0.0, -0.11554016917944, 0.277050763368607, 81.9769134521484, 25.7666072845459, -0.0171505082398653, 0.0344059467315674, 10.1804218292236, -10.1157360076904, -1.50155568122864, 0.0, 17.6543445587158, 8.74565601348877, 0.157267838716507, 61.7850723266602, 121.728698730469, 0.0, 2.24542117118835, 24.2562580108643, 116.164245605469, 87.0813140869141, 295.891326904297, 0.157976180315018, 3.01229858398438, 15.2551078796387, -34.1873321533203, 0.0, 3.38641929626465, -5.0746865272522
O=NN1CCCCO1, 0.941462993621826, 0.286985456943512, 0.713014543056488, 238.659591674805, 0.0, -0.144262075424194, 0.358418703079224, 119.969589233398, 32.1529579162598, -0.0378330126404762, 0.0315812714397907, 10.570855140686, -16.1626739501953, -4.23869323730469, 19.5934581756592, 16.1783447265625, 10.9596557617188, 0.546015024185181, 79.8839263916016, 142.600067138672, 0.0585370175540447, 10.6983232498169, 40.1561164855957, 168.256866455078, 96.0595245361328, 315.125671386719, 0.141729697585106, 3.5382673740387, 23.2342891693115, -48.2872772216797, 0.0, 0.508121728897095, -12.6634330749512
COC12C3N[C@H]3CN2C2=C(C(=O)C(=C(C)C2=O)N)[C@H]1COC(=N)O, 0.615454494953156, 0.324832022190094, 0.675167977809906, 379.546844482422, 4.0, -0.877400457859039, 1.8236893415451, 1025.19006347656, 102.651641845703, -0.0928421020507812, 0.0562011934816837, 31.5935974121094, -277.271301269531, -29.3394546508789, 216.172927856445, 46.8122749328613, 27.405725479126, 0.133460089564323, 213.362899780273, 196.941955566406, 0.384545534849167, 1.97641170024872, 576.312377929688, 1518.42224121094, 182.604873657227, 345.978790283203, 0.101959869265556, 17.7603950500488, 83.7849426269531, -493.232147216797, 9.0, 0.631680548191071, -52.191349029541
O=C1CCc2ccccc2O1, 0.702096581459045 0.702096581459045, 0.352258801460266 0.352258801460266, 0.647741198539734 0.647741198539734, 233.105026245117 233.105026245117, 0.0 0.0, -0.276034027338028 -0.276034027338028, 0.507577419281006 0.507577419281006, 182.663772583008 182.663772583008, 45.6207160949707 45.6207160949707, -0.0609642378985882 -0.0609642378985882, 0.054149754345417 0.054149754345417, 19.4870738983154 19.4870738983154, -35.7489128112793 -35.7489128112793, -7.89542293548584 -7.89542293548584, 107.207618713379 107.207618713379, 22.7783432006836 22.7783432006836, 11.6196556091309 11.6196556091309, 0.354353904724121 0.354353904724121, 83.8883743286133 83.8883743286133, 106.336349487305 106.336349487305, 0.297903448343277 0.297903448343277, 7.11457538604736 7.11457538604736, 65.7358856201172 65.7358856201172, 282.001159667969 282.001159667969, 126.768676757812 126.768676757812, 252.666091918945 252.666091918945, 0.340491086244583 0.340491086244583, 7.01288557052612 7.01288557052612, 41.4265022277832 41.4265022277832, -99.3373870849609 -99.3373870849609, 1.0 1.0, 12.1642713546753 12.1642713546753, -21.9394264221191 -21.9394264221191
NC(=N)Nc1scc(CSCCNc2nsnc2N)n1, 0.837505877017975, 0.29851371049881, 0.70148628950119, 378.132171630859, 8.0, -0.728415369987488, 1.71172499656677, 922.695556640625, 86.7387542724609, -0.0643869414925575, 0.0509652718901634, 27.4725379943848, -211.654739379883, -18.7088317871094, 87.5915298461914, 48.0094451904297, 32.8705558776855, 0.128129065036774, 203.829986572266, 217.220062255859, 0.162494122982025, 1.83025050163269, 497.373779296875, 1315.34375, 160.912109375, 451.452758789062, 0.0776097401976585, 14.8089141845703, 62.1799507141113, -392.648132324219, 8.0, 1.39582860469818, -34.7074127197266
C=CC(=C)C, 1.0, 0.362316876649857, 0.637683093547821, 231.418746948242, 0.0, -0.130103632807732, 0.228984326124191, 83.0996856689453, 47.7172966003418, -0.0287467129528522, 0.0300636794418097, 10.9102764129639, -17.1347064971924, -3.78595495223999, 0.0, 14.1343441009521, 8.74565601348877, 0.274197518825531, 83.9831466674805, 99.9319381713867, 0.0, 6.50184965133667, 30.1573390960693, 130.315017700195, 131.48681640625, 362.905548095703, 0.171055272221565, 3.95939993858337, 21.3426189422607, -47.21533203125, 0.0, 4.50307083129883, -10.4323425292969
CC1=CC[C@@H](CC1)C(=C)C, 1.0, 0.170247092843056, 0.829752922058105, 330.614013671875, 0.0, -0.0924397557973862, 0.450534284114838, 179.514831542969, 27.0286674499512, -0.0108345244079828, 0.0275735463947058, 10.9866456985474, -14.6758651733398, -1.72010433673859, 0.0, 28.2686882019043, 17.4913120269775, 0.183134391903877, 131.73274230957, 262.779266357422, 0.0, 3.0697226524353, 71.527458190918, 216.34733581543, 67.8347396850586, 398.448760986328, 0.105294242501259, 4.37761497497559, 15.3036479949951, -36.8325042724609, 0.0, 2.15928363800049, -4.31700277328491
Brc1cc(Br)c(Br)cc1c1cc(Br)c(Br)cc1Br, 1.0, 0.751883387565613, 0.248116627335548, 161.877136230469, 0.0, -0.518580496311188, 0.171128183603287, 111.648063659668, 320.044067382812, -0.0688322484493256, 0.0170876458287239, 11.148383140564, -220.737167358398, -29.2988948822021, 0.0, 42.0871734619141, 12.1128282546997, 0.144035592675209, 105.612464904785, -328.669311523438, 0.0, 9.3370361328125, 72.8418273925781, 449.982208251953, 490.546447753906, 652.423583984375, 0.107958346605301, 7.27346801757812, 56.0561637878418, -338.334136962891, 0.0, 3.17106509208679, -44.9077796936035
[Ca+2].CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-], , , , , 0.0, , , , , , , , , , , 74.1717910766602, 36.6282081604004, , , , , , , , , , , , , , 4.0, , 
Fc1ccc(c(F)c1)C(O)(Cn1cncn1)Cn1cncn1, 0.689445912837982, 0.323041379451752, 0.676958620548248, 366.570281982422, 5.0, -0.767973065376282, 1.60934793949127, 871.455261230469, 94.7214660644531, -0.073005810379982, 0.0483014658093452, 26.1550445556641, -225.183334350586, -21.4065990447998, 168.16374206543, 44.731861114502, 28.2301406860352, 0.160570204257965, 198.496292114258, 191.644729614258, 0.310554087162018, 0.905425667762756, 471.889404296875, 1287.30944824219, 174.925567626953, 373.332122802734, 0.0888064578175545, 14.1628475189209, 65.687385559082, -415.854217529297, 7.0, 0.622772097587585, -39.532341003418
CN(CCO)N=O, 0.826679110527039, 0.271767884492874, 0.728232145309448, 203.308883666992, 1.0, -0.186988145112991, 0.501055419445038, 139.885375976562, 21.1822071075439, -0.0555361025035381, 0.0489168390631676, 13.6566734313965, -14.5742807388306, -4.32860994338989, 48.3879699707031, 14.4183435440063, 10.3636560440063, 0.573127329349518, 56.760066986084, 127.436340332031, 0.1733208745718, 11.7192077636719, 39.0533981323242, 192.088989257812, 75.8725433349609, 230.79345703125, 0.304902225732803, 3.81268978118896, 29.1613235473633, -52.2036170959473, 2.0, 8.51901340484619, -15.5046491622925
S=P(N1CC1)(N1CC1)N1CC1, 0.961152076721191, 0.168455079197884, 0.831544935703278, 316.477661132812, 0.0, -0.129668712615967, 0.640083730220795, 243.609466552734, 24.4005031585693, -0.0119022987782955, 0.0333217866718769, 12.6819381713867, -18.7823486328125, -1.72403287887573, 14.785120010376, 28.3915157318115, 25.3984832763672, 0.326152205467224, 120.448226928711, 252.365341186523, 0.0388478972017765, 2.18055653572083, 92.7153167724609, 292.960083007812, 64.1123123168945, 365.804870605469, 0.157511442899704, 4.82661867141724, 17.2118339538574, -49.3506126403809, 3.0, 0.0, -4.52989530563354
Brc1cc(Br)c(N)c2C(=O)c3ccccc3C(=O)c12, 0.860533356666565, 0.565478384494781, 0.434521615505219, 215.117477416992, 1.0, -0.74376255273819, 0.571517765522003, 282.939788818359, 138.594055175781, -0.0760483890771866, 0.0350492186844349, 17.3517246246338, -182.290023803711, -18.6388282775879, 69.0453796386719, 38.1115493774414, 11.4884490966797, 0.228440493345261, 106.49764251709, -64.8324127197266, 0.139466643333435, 4.0234203338623, 140.074249267578, 651.15234375, 279.949890136719, 426.02197265625, 0.148967191576958, 8.59027290344238, 55.0008010864258, -368.212585449219, 3.0, 1.26021587848663, -37.6490745544434
COc1ccc(N)cc1N.OS(=O)(=O)O, , , , , 4.0, , , , , , , , , , , 29.4315166473389, 20.1904830932617, , , , , , , , , , , , , , 6.0, , 
S=[SeH], , , , , 0.0, , , , , , , , , , , 6.67000007629395, 0.870000004768372, , , , , , , , , , , , , , 0.0, , 
[Cl-].[Cl-].[Hg+2], , , , , 0.0, , , , , , , , , , , 10.0600004196167, 0.0, , , , , , , , , , , , , , 0.0, , 
ClCCN(CCCl)c1ccc(cc1)CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)[C@H](C)CCCC(C)C)C1, 0.964886009693146, 0.244771078228951, 0.755228936672211, 632.970153808594, 0.0, -0.625760853290558, 1.93075370788574, 1618.19750976562, 171.93701171875, -0.0367029681801796, 0.0279179308563471, 23.3984909057617, -439.559509277344, -25.7816352844238, 29.4296379089355, 113.044410705566, 66.9135894775391, 0.121911883354187, 530.503051757812, 427.823394775391, 0.0351139977574348, 0.0624944157898426, 1356.23876953125, 2142.658203125, 205.14680480957, 808.687316894531, 0.104098469018936, 19.6106739044189, 54.1598739624023, -524.460815429688, 3.0, 0.294638067483902, -30.761381149292
ON=C(C)C, 0.712980926036835, 0.369661718606949, 0.630338251590729, 255.468063354492, 1.0, -0.170652642846107, 0.290992766618729, 117.935661315918, 60.7198028564453, -0.0610219277441502, 0.0493072718381882, 19.9836082458496, -28.0310192108154, -10.0233240127563, 116.325157165527, 11.8495512008667, 7.65244913101196, 0.577779710292816, 103.537948608398, 105.648880004883, 0.287019044160843, 34.9493827819824, 47.7978172302246, 187.098999023438, 149.819183349609, 288.962097167969, 0.53603196144104, 8.09910106658936, 44.715015411377, -69.1633377075195, 0.0, 29.9299087524414, -24.731409072876
CC(F)(Cl)Cl, 0.870317816734314, 0.576456487178802, 0.42354354262352, 141.331253051758, 0.0, -0.233258813619614, 0.1713837236166, 57.1886367797852, 64.1869659423828, -0.0738902315497398, 0.0477512665092945, 15.934009552002, -25.9727764129639, -8.22748947143555, 43.2733459472656, 10.4373788833618, 5.32262086868286, 0.477623552083969, 47.1604957580566, -51.0251579284668, 0.129682183265686, 23.5952625274658, 19.0831432342529, 135.024230957031, 192.356414794922, 290.414337158203, 0.753620386123657, 5.31698226928711, 40.5902671813965, -77.8355865478516, 0.0, 32.6116714477539, -24.6562595367432
O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12, 0.80561488866806, 0.523874640464783, 0.476125359535217, 215.09228515625, 0.0, -0.633404552936554, 0.575672030448914, 260.063049316406, 106.913948059082, -0.0784631669521332, 0.0270997863262892, 12.2424793243408, -129.267150878906, -16.0130062103271, 87.8145523071289, 33.3183441162109, 16.1816558837891, 0.230439200997353, 97.1691360473633, -21.5709934234619, 0.194385096430779, 7.92767715454102, 117.484931945801, 546.207092285156, 236.663269042969, 363.941009521484, 0.273214757442474, 5.53060817718506, 47.6886520385742, -286.14404296875, 3.0, 0.0, -35.4461708068848
Oc1cc2CC3(O)COc4c(O)c(O)ccc4[C@H]3c2cc1O, 0.480263620615005, 0.395759969949722, 0.604240000247955, 316.113739013672, 5.0, -0.93424129486084, 1.42638468742371, 746.226257324219, 108.317749023438, -0.113897316157818, 0.0714451223611832, 37.3771705627441, -255.697692871094, -31.173189163208, 271.904876708984, 42.3071022033691, 17.2208976745605, 0.163337752223015, 165.377807617188, 109.068252563477, 0.519736349582672, 4.28419160842896, 390.395141601562, 1234.98315429688, 207.045471191406, 251.254333496094, 0.0923461243510246, 19.5542125701904, 96.9636001586914, -488.756927490234, 1.0, 1.73440968990326, -59.5864295959473
O=C1c2cccc(O)c2C(=O)c2c(O)cccc12, 0.676387369632721, 0.458870649337769, 0.541129350662231, 265.957000732422, 2.0, -0.72245591878891, 0.85196578502655, 418.728485107422, 110.843681335449, -0.0923572406172752, 0.0510506257414818, 25.0906200408936, -174.514694213867, -22.309591293335, 159.050765991211, 33.1823425292969, 10.6616563796997, 0.22842188179493, 130.713882446289, 40.4289169311523, 0.323612600564957, 8.28761959075928, 205.798797607422, 773.804748535156, 225.528076171875, 332.434295654297, 0.138346612453461, 12.3316640853882, 70.4828262329102, -355.076293945312, 2.0, 3.89602971076965, -45.392204284668
CC(C)(C)O, 0.819177627563477, 0.283681243658066, 0.716318726539612, 240.458877563477, 1.0, -0.141821295022964, 0.358110547065735, 120.213050842285, 31.9668350219727, -0.0548289157450199, 0.0287605337798595, 9.65453624725342, -15.9812393188477, -6.17843770980835, 60.6997108459473, 14.5099296569824, 10.9320697784424, 0.780284762382507, 80.7189102172852, 145.230773925781, 0.180822357535362, 32.932445526123, 40.3539581298828, 167.820617675781, 95.2281036376953, 274.987274169922, 0.421008199453354, 3.24090218544006, 28.0598907470703, -47.6075630187988, 1.0, 7.78613948822021, -18.4053535461426
CC(=O)N(C(=O)C)c1cccc2c1Cc1ccccc21, 0.855923175811768, 0.392892301082611, 0.607107698917389, 320.289581298828, 0.0, -0.464591503143311, 0.717899203300476, 378.739471435547, 109.352241516113, -0.0532120354473591, 0.0285346321761608, 15.0539121627808, -129.308013916016, -14.8103065490723, 76.0100860595703, 42.6258964538574, 20.2941055297852, 0.23662705719471, 168.974014282227, 113.012832641602, 0.144076839089394, 9.23225212097168, 199.810195922852, 623.84228515625, 207.276763916016, 451.556274414062, 0.178123235702515, 7.94193744659424, 43.1267929077148, -245.102844238281, 3.0, 0.0, -28.0728797912598
CCCCCCN(N=O)C(=N)O, 0.784394979476929, 0.29864165186882, 0.701358318328857, 290.92822265625, 2.0, -0.324943214654922, 0.763127386569977, 316.550476074219, 51.3856925964355, -0.0644653514027596, 0.0369553565979004, 15.3293352127075, -55.9112586975098, -11.092212677002, 89.434440612793, 27.2258949279785, 18.0161056518555, 0.307399660348892, 120.679023742676, 167.04963684082, 0.215605035424232, 9.56855201721191, 131.30729675293, 451.339141845703, 123.878601074219, 325.372406005859, 0.214491844177246, 6.35871315002441, 42.0700035095215, -134.788665771484, 3.0, 0.72851175069809, -26.7406692504883
CCCN=N(=O)CCC, 1.0, 0.169359102845192, 0.830640912055969, 309.088012695312, 0.0, -0.102872341871262, 0.504549026489258, 187.746673583984, 23.4501857757568, -0.0219334214925766, 0.0263904854655266, 9.82010746002197, -14.2441444396973, -3.03699517250061, 0.0, 22.897102355957, 16.9228973388672, 0.289838433265686, 115.014083862305, 246.068161010742, 0.0, 2.74873566627502, 69.8620147705078, 226.026275634766, 63.0198593139648, 372.107879638672, 0.130703911185265, 3.65413928031921, 17.9817066192627, -38.2796096801758, 1.0, 0.320616036653519, -8.16159915924072
CN(C)c1ccc(cc1)Cc1ccc(cc1)N(C)C, 0.984312355518341, 0.278309345245361, 0.721690654754639, 437.639190673828, 0.0, -0.302451908588409, 0.784295260906219, 475.603179931641, 102.342987060547, -0.0130160497501493, 0.0327105782926083, 19.8359661102295, -111.22095489502, -4.78640556335449, 9.51313495635986, 46.7894477844238, 28.0105533599854, 0.258293598890305, 265.388061523438, 268.870086669922, 0.0156876724213362, 1.31607580184937, 288.409729003906, 659.012512207031, 168.769104003906, 596.895202636719, 0.0585708767175674, 12.0286951065063, 27.7290077209473, -183.40934753418, 2.0, 0.78260749578476, -7.89304065704346
ClC12C3(Cl)C(Cl)(Cl)C4(Cl)C2(Cl)C2(Cl)C4(Cl)C3(Cl)C1(Cl)C2(Cl)Cl, 1.0, 1.0, 0.0, 0.0, 0.0, -1.80262756347656, 0.0, 0.0, 235.382583618164, -0.150055900216103, 0.0, 0.0, -424.30712890625, -35.3205451965332, 0.0, 43.7599983215332, 5.03999996185303, 0.0877137333154678, 0.0, -485.162445068359, 0.0, 3.46251368522644, 0.0, 874.567199707031, 485.162445068359, 485.162445068359, 0.126115366816521, 0.0, 72.8014831542969, -874.567199707031, 0.0, 0.0, -72.8014831542969
O=NN1CCC=CC1, 1.0, 0.330008000135422, 0.669991970062256, 238.853942871094, 0.0, -0.154016733169556, 0.312689304351807, 111.474578857422, 41.9420928955078, -0.0321276374161243, 0.0288626421242952, 10.2896089553833, -19.5746288299561, -4.08323574066162, 0.0, 17.136344909668, 10.3636560440063, 0.340375989675522, 85.1520767211914, 121.205207824707, 0.0, 2.99744534492493, 39.7409858703613, 166.381958007812, 117.648742675781, 356.502685546875, 0.125258550047874, 3.66827344894409, 21.7431983947754, -54.9073791503906, 1.0, 3.4803454875946, -11.4535894393921
OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1, 0.782152652740479, 0.359949588775635, 0.640050411224365, 330.601318359375, 5.0, -0.864255428314209, 1.53679025173187, 793.788879394531, 96.0334396362305, -0.079718217253685, 0.0515330955386162, 26.6180744171143, -230.580673217773, -21.2685737609863, 112.523361206055, 41.1020660400391, 27.6799335479736, 0.14510703086853, 170.763473510742, 144.678756713867, 0.217847362160683, 2.62412714958191, 410.010894775391, 1240.19738769531, 185.922546386719, 404.00048828125, 0.167336493730545, 13.7488708496094, 67.79443359375, -446.408538818359, 7.0, 0.0, -41.1763610839844
O=NN1CCCC[C@H]1C, 1.0 1.0, 0.175499141216278 0.175499141216278, 0.824500858783722 0.824500858783722, 286.717376708984 286.717376708984, 0.0 0.0, -0.0810792669653893 -0.0810792669653893, 0.380913108587265 0.380913108587265, 132.461242675781 132.461242675781, 21.2227096557617 21.2227096557617, -0.0208624582737684 -0.0208624582737684, 0.0251465402543545 0.0251465402543545, 8.74462413787842 8.74462413787842, -9.80473041534424 -9.80473041534424, -2.52284932136536 -2.52284932136536, 0.0 0.0, 21.5635166168213 21.5635166168213, 14.7364835739136 14.7364835739136, 0.346630871295929 0.346630871295929, 99.7050018310547 99.7050018310547, 225.68815612793 225.68815612793, 0.0 0.0, 2.14391565322876 2.14391565322876, 46.0629501342773 46.0629501342773, 160.656295776367 160.656295776367, 61.0292320251465 61.0292320251465, 347.746612548828 347.746612548828, 0.104547642171383 0.104547642171383, 3.04091358184814 3.04091358184814, 15.9994735717773 15.9994735717773, -28.1950397491455 -28.1950397491455, 1.0 1.0, 1.50795078277588 1.50795078277588, -7.25484943389893 -7.25484943389893
[Na+].CCC1(CC)C(=NC(=O)N=C1O)[O-], , , , , 1.0, , , , , , , , , , , 49.6207237243652, 16.58127784729, , , , , , , , , , , , , , 5.0, , 
CN(CC)N=O, 1.0, 0.261719405651093, 0.738280594348907, 224.501419067383, 0.0, -0.0907231643795967, 0.255919694900513, 77.8218154907227, 24.2008838653564, -0.0277412161231041, 0.0242410283535719, 7.37137794494629, -8.38906383514404, -2.56519722938538, 0.0, 13.6163444519043, 10.3636560440063, 0.479591101408005, 68.2679290771484, 144.915985107422, 0.0, 3.05102682113647, 23.6645908355713, 105.409538269043, 79.5854339599609, 304.086853027344, 0.128855422139168, 2.24153923988342, 15.8071174621582, -27.5877227783203, 1.0, 2.76217889785767, -8.4357385635376
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC, 0.866104304790497, 0.194601610302925, 0.805398404598236, 788.993408203125, 0.0, -0.526320457458496, 2.17828440666199, 2133.91528320312, 186.754760742188, -0.0377197340130806, 0.0266198627650738, 26.0776500701904, -505.097839355469, -36.1987762451172, 131.168426513672, 85.6716537475586, 63.2823486328125, 0.11566773802042, 772.922607421875, 598.355590820312, 0.133895710110664, 0.807051002979279, 2090.4501953125, 2649.51538085938, 190.637817382812, 848.462829589844, 0.0968223810195923, 25.546480178833, 63.0290794372559, -515.599975585938, 6.0, 0.109617605805397, -36.9514274597168
[Na+].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(CC)Cc1cccc(c1)S(=O)(=O)[O-], , , , , 0.0, , , , , , , , , , , 132.823715209961, 64.5362777709961, , , , , , , , , , , , , , 8.0, , 
Cl.N=c1[nH]c2c3cccnc3ccc2n1C, , , , , 2.0, , , , , , , , , , , 33.2747230529785, 16.4052772521973, , , , , , , , , , , , , , 4.0, , 
CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)C2(O1)C(=O)CO, 0.754060864448547, 0.263057082891464, 0.736942887306213, 538.972473144531, 2.0, -0.683996498584747, 1.91618633270264, 1401.42687988281, 140.706924438477, -0.0586173795163631, 0.0409928783774376, 29.9806575775146, -365.863708496094, -31.3539199829102, 179.870666503906, 71.4829635620117, 42.9170379638672, 0.150931626558304, 394.184265136719, 346.582336425781, 0.245939120650291, 2.41567897796631, 1024.951171875, 1901.67639160156, 192.390106201172, 551.491882324219, 0.0809599831700325, 21.9267292022705, 72.8512115478516, -500.249450683594, 6.0, 1.90562474727631, -42.8705558776855
CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12, 0.873695313930511, 0.20960359275341, 0.790396392345428, 557.178649902344, 2.0, -0.548832416534424, 2.06959795951843, 1458.93359375, 104.159233093262, -0.0375075228512287, 0.0314094685018063, 22.1416568756104, -272.733703613281, -18.6387786865234, 89.0367050170898, 61.7825813293457, 41.6174163818359, 0.14866216480732, 392.775146484375, 409.421600341797, 0.126304715871811, 3.66640996932983, 1028.45446777344, 1845.8251953125, 147.757064819336, 615.899047851562, 0.113335512578487, 15.6084451675415, 48.5820503234863, -386.8916015625, 7.0, 0.0, -26.440393447876
O=NN1CCCN(N=O)CC1, 1.0, 0.291317671537399, 0.708682298660278, 253.023864746094, 0.0, -0.176691621541977, 0.429833948612213, 153.465438842773, 37.1352729797363, -0.0384990572929382, 0.0272369813174009, 9.72453594207764, -22.5234928131104, -4.90760850906372, 0.0, 21.4719295501709, 14.1680698394775, 0.266352832317352, 90.3381958007812, 149.013473510742, 0.0, 1.50618970394135, 54.792423248291, 216.550399780273, 104.010391235352, 357.034271240234, 0.0763963386416435, 3.47199249267578, 23.4700183868408, -63.0849609375, 2.0, 1.11373865604401, -13.7454833984375
Oc1ccc(O)cc1, 0.543033540248871, 0.434282094240189, 0.565717875957489, 179.901504516602, 2.0, -0.364268898963928, 0.474515169858932, 150.898513793945, 43.917911529541, -0.101799800992012, 0.065922275185585, 20.9636573791504, -36.837646484375, -10.294771194458, 145.317932128906, 16.164758682251, 6.559241771698, 0.429665774106979, 57.2097015380859, 41.7973289489746, 0.456966459751129, 15.0752372741699, 47.9865837097168, 266.738098144531, 138.10417175293, 172.687759399414, 0.259644895792007, 6.6665620803833, 53.3365745544434, -115.839584350586, 0.0, 9.92541980743408, -32.3729133605957
Clc1ccc(cc1)NC(=O)N(C)C, 0.902188777923584, 0.423762083053589, 0.576237916946411, 256.983917236328, 1.0, -0.426537334918976, 0.58001172542572, 258.666931152344, 84.2811279296875, -0.0467348694801331, 0.0328027941286564, 14.6290111541748, -84.8330841064453, -9.294997215271, 43.6207275390625, 28.3567237854004, 16.0432777404785, 0.259276390075684, 114.606712341309, 67.9994049072266, 0.0978112444281578, 7.06638956069946, 115.357276916504, 448.889099121094, 188.984512329102, 402.347686767578, 0.276717275381088, 6.52407693862915, 35.4712867736816, -190.222183227539, 3.0, 1.75788176059723, -20.8422756195068
CC(=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=C(C)O)O, 0.644445955753326, 0.409678667783737, 0.59032130241394, 376.270233154297, 2.0, -0.776150822639465, 1.11838471889496, 712.857299804688, 166.443222045898, -0.0821284800767899, 0.0406504608690739, 25.9105644226074, -315.332611083984, -33.3669548034668, 226.629806518555, 47.1366882324219, 26.6073112487793, 0.183785229921341, 239.834259033203, 115.141441345215, 0.355554074048996, 6.88793659210205, 454.374542236328, 1207.57507324219, 261.128784179688, 410.769195556641, 0.115655697882175, 16.5153675079346, 78.2591781616211, -494.717742919922, 6.0, 2.75043153762817, -52.3486137390137
Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 1.0, 0.603282511234283, 0.396717488765717, 272.797058105469, 0.0, -0.632420659065247, 0.415878683328629, 285.972991943359, 285.257720947266, -0.0606106445193291, 0.02630346827209, 18.0872001647949, -299.035491943359, -28.6592998504639, 0.0, 41.5411376953125, 11.9388628005981, 0.124397866427898, 187.5849609375, -142.041442871094, 0.0, 8.90415668487549, 196.64518737793, 720.847900390625, 414.838500976562, 687.635559082031, 0.265073329210281, 12.4374027252197, 59.7652359008789, -434.874938964844, 0.0, 0.0, -41.678035736084
OCCN(N=O)CCO, 0.683019042015076, 0.298049777746201, 0.701950252056122, 230.183639526367, 2.0, -0.321020603179932, 0.756049811840057, 247.92399597168, 32.0497817993164, -0.0846254304051399, 0.0587652549147606, 19.2703132629395, -34.5198707580566, -9.0999116897583, 103.944450378418, 18.3139305114746, 12.55006980896, 0.366119414567947, 75.4818572998047, 132.447113037109, 0.316980957984924, 7.60103893280029, 81.2992782592773, 353.193115234375, 97.7365341186523, 223.975723266602, 0.194774657487869, 6.31912469863892, 47.0206985473633, -105.26912689209, 3.0, 7.78171920776367, -27.7503852844238
[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , , , , 0.0, , , , , , , , , , , 21.0487575531006, 10.3912420272827, , , , , , , , , , , , , , 4.0, , 
O=Cc1ccco1, , , , , 0.0, , , , , , , , , , , 13.0711717605591, 7.24682807922363, , , , , , , , , , , , , , 1.0, , 
Oc1ccnc(O)n1, 0.420473277568817, 0.408654749393463, 0.591345250606537, 171.502548217773, 2.0, -0.437737852334976, 0.633430004119873, 183.708023071289, 34.3728485107422, -0.11868204921484, 0.0805465281009674, 23.3601856231689, -36.819091796875, -9.9826078414917, 168.074935913086, 13.5111722946167, 7.01282787322998, 0.32166463136673, 49.7393455505371, 52.9840812683105, 0.579526722431183, 12.2752628326416, 53.2791900634766, 310.661193847656, 118.51847076416, 121.946090698242, 0.249284565448761, 6.77494525909424, 57.7804756164551, -126.953178405762, 2.0, 2.24214386940002, -34.4202919006348
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12, 0.705692708492279, 0.314306765794754, 0.685693264007568, 313.292846679688, 1.0, -0.486534059047699, 1.06142520904541, 484.964569091797, 65.6137619018555, -0.0701021030545235, 0.0387043170630932, 17.6839790344238, -101.567428588867, -14.6343107223511, 134.468826293945, 35.0611038208008, 20.5208988189697, 0.213853999972343, 143.143310546875, 169.686264038086, 0.294307291507721, 4.77481031417847, 221.580017089844, 707.261657714844, 143.606582641602, 322.430603027344, 0.174916356801987, 8.07979965209961, 49.7135925292969, -222.297134399414, 5.0, 0.660106062889099, -32.0296096801758
Oc1ccccc1O, 0.606977999210358, 0.410040318965912, 0.589959681034088, 181.247421264648, 2.0, -0.366143226623535, 0.526801228523254, 161.843872070312, 38.7012939453125, -0.0832165479660034, 0.0684055685997009, 21.0155582427979, -34.55810546875, -7.85432100296021, 120.744216918945, 16.164758682251, 6.559241771698, 0.400645881891251, 55.6828308105469, 55.2748336791992, 0.393022000789642, 11.193151473999, 49.7216758728027, 274.330383300781, 125.972579956055, 186.475784301758, 0.244030743837357, 6.45639944076538, 46.5813446044922, -112.486518859863, 0.0, 8.84267711639404, -25.5657863616943
Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1, 0.77268385887146, 0.440230935811996, 0.559769034385681, 281.100128173828, 2.0, -0.607173681259155, 0.772042572498322, 387.697845458984, 111.015815734863, -0.0656148791313171, 0.0473002046346664, 23.7528209686279, -153.114822387695, -16.5465183258057, 114.151725769043, 35.8255157470703, 18.2744846343994, 0.219285652041435, 141.160491943359, 60.0286445617676, 0.227316170930862, 4.79220342636108, 194.690841674805, 692.603210449219, 221.071472167969, 388.019866943359, 0.149826481938362, 11.9279918670654, 56.7027473449707, -304.905364990234, 4.0, 0.0903732031583786, -32.9499282836914
OCCN=c1nc([nH]c2ccccc12)c1ccc(s1)N(=O)=O, 0.886135637760162, 0.418223112821579, 0.581776916980743, 386.310028076172, 3.0, -0.738329648971558, 1.02706694602966, 681.990417480469, 184.402603149414, -0.0562187023460865, 0.0445950888097286, 29.6119174957275, -325.543731689453, -24.7879066467285, 75.60791015625, 44.3478965759277, 22.574104309082, 0.223086312413216, 256.5166015625, 108.602577209473, 0.113864332437515, 8.32275104522705, 452.853576660156, 1172.25427246094, 277.707458496094, 588.409606933594, 0.118845582008362, 19.6628303527832, 66.9421157836914, -490.263824462891, 4.0, 3.36525774002075, -37.3302001953125
N=c1[nH]cc(s1)N(=O)=O, 0.854470431804657, 0.56881320476532, 0.431186825037003, 141.542297363281, 2.0, -0.495612233877182, 0.375697076320648, 123.327117919922, 61.2930450439453, -0.0863388776779175, 0.0492217019200325, 16.1576194763184, -53.405200958252, -9.30353355407715, 47.771842956543, 16.4179649353027, 9.66203498840332, 0.324997246265411, 46.4629745483398, -45.1775245666504, 0.145529568195343, 12.4914064407349, 40.4836235046387, 286.017852783203, 186.719818115234, 280.490264892578, 0.216791942715645, 5.3039345741272, 44.4994010925293, -162.690719604492, 2.0, 8.55105781555176, -28.3417816162109
O=N(=O)c1ccc(o1)c1cscn1, 0.932504713535309, 0.472375273704529, 0.527624726295471, 212.520797729492, 1.0, -0.479871034622192, 0.535997211933136, 215.893112182617, 76.6372222900391, -0.0624674968421459, 0.0360797680914402, 14.5324897766113, -77.8533172607422, -10.1346015930176, 27.186279296875, 25.160343170166, 14.8576555252075, 0.29363676905632, 85.6007766723633, 22.2537994384766, 0.0674952939152718, 3.87444591522217, 86.9591064453125, 409.179321289062, 190.266998291016, 375.601501464844, 0.231196448206902, 5.85350942611694, 39.6936340332031, -193.286193847656, 1.0, 1.69410026073456, -25.1611442565918
O=NN1CCCC1c1cccnc1, 0.9349125623703, 0.25310280919075, 0.746897220611572, 319.724487304688, 0.0, -0.183116182684898, 0.540369212627411, 231.315994262695, 46.3796157836914, -0.0357274785637856, 0.0329667963087559, 14.1121063232422, -33.5549736022949, -6.54685211181641, 27.8619995117188, 27.2767238616943, 14.9632768630981, 0.364450335502625, 136.864562988281, 211.378707885742, 0.0650874376296997, 10.154314994812, 99.0195083618164, 309.702606201172, 108.345794677734, 400.208282470703, 0.115846320986748, 6.04097366333008, 29.4059791564941, -78.3865966796875, 2.0, 1.65554165840149, -15.2938718795776
Oc1ccc(cc1)N=C(C)O, 0.621808230876923, 0.368213951587677, 0.631786048412323, 219.467437744141, 2.0, -0.39215761423111, 0.67286890745163, 233.738647460938, 44.4324607849121, -0.0871074572205544, 0.053569532930851, 18.6087818145752, -47.3217506408691, -10.5112771987915, 131.37483215332, 22.7851371765137, 11.158863067627, 0.338392823934555, 76.2377700805664, 91.5586776733398, 0.378191769123077, 11.8053779602051, 81.1952438354492, 369.964874267578, 127.908767700195, 216.001388549805, 0.205735564231873, 6.46424770355225, 48.8678398132324, -136.226226806641, 2.0, 4.41020202636719, -30.2590579986572
CCCc1ccc2OCOc2c1, 0.878208220005035, 0.288899570703506, 0.711100459098816, 299.633514404297, 0.0, -0.269160121679306, 0.662513554096222, 279.160675048828, 51.2939109802246, -0.0466611795127392, 0.03603171184659, 15.1825361251831, -47.7891845703125, -8.28465843200684, 51.3189125061035, 27.2055168151855, 16.9504833221436, 0.338667839765549, 126.25537109375, 177.901077270508, 0.121791787445545, 8.77683734893799, 117.628807067871, 392.575592041016, 121.732444763184, 370.047058105469, 0.170934543013573, 6.39740419387817, 34.8439674377441, -113.414916992188, 0.0, 0.741841197013855, -19.6614322662354
CCN(CC)N=O, 1.0, 0.204144194722176, 0.795855820178986, 258.490112304688, 0.0, -0.080483116209507, 0.313763290643692, 101.908798217773, 21.5355587005615, -0.0239177290350199, 0.0245441403239965, 7.97181797027588, -8.49031639099121, -2.52312660217285, 0.0, 16.7099304199219, 12.55006980896, 0.414612054824829, 83.9563369750977, 192.18505859375, 0.0, 2.40563249588013, 33.0994834899902, 128.049331665039, 66.305046081543, 324.795166015625, 0.113325379788876, 2.58920788764954, 15.7401809692383, -26.1405277252197, 1.0, 2.47189164161682, -7.7683629989624
c1ccc(cc1)/N=N/c1ccccc1, 1.0, 0.390022426843643, 0.609977602958679, 244.113006591797, 0.0, -0.312538862228394, 0.488796770572662, 195.616455078125, 62.465991973877, -0.032076608389616, 0.0385722182691097, 15.4366006851196, -50.056224822998, -5.13738965988159, 0.0, 29.9879302978516, 12.2520704269409, 0.187132000923157, 97.6940155029297, 88.0260543823242, 0.0, 4.28794097900391, 78.2856979370117, 320.694488525391, 156.086959838867, 400.199951171875, 0.10720743983984, 6.17772674560547, 28.2736587524414, -125.07804107666, 2.0, 0.303437650203705, -12.8370571136475
Oc1ccnc(S)n1, 0.693039417266846, 0.442176997661591, 0.557823002338409, 172.492584228516, 1.0, -0.387964427471161, 0.489431798458099, 151.344345092773, 42.280891418457, -0.087950736284256, 0.0654368549585342, 20.2346820831299, -37.097095489502, -8.40983581542969, 94.9197540283203, 15.6091718673706, 9.29282760620117, 0.39274725317955, 53.3389434814453, 35.7605857849121, 0.306960582733154, 14.5852346420288, 46.799388885498, 271.312469482422, 136.731994628906, 214.304824829102, 0.250124216079712, 6.25706100463867, 47.4312133789062, -119.968139648438, 2.0, 9.56147384643555, -27.1965293884277
O=c1cc(C)n(C)n1c1ccccc1, 0.904348134994507, 0.266680181026459, 0.733319818973541, 307.203735351562, 0.0, -0.258617728948593, 0.711149573326111, 297.916137695312, 46.8011932373047, -0.0345878452062607, 0.0335280559957027, 14.0456380844116, -45.3862648010254, -6.07001399993896, 40.0706558227539, 31.6971015930176, 18.9028987884521, 0.287227511405945, 128.694381713867, 195.485565185547, 0.0956518426537514, 10.6666078567505, 124.803604125977, 406.256774902344, 111.71817779541, 378.851257324219, 0.229376956820488, 5.88402557373047, 28.5352458953857, -108.340629577637, 3.0, 0.59872841835022, -14.4896068572998
CN(C)P(=O)(N(C)C)N(C)C, 0.941852211952209, 0.141739204525948, 0.858260810375214, 324.508331298828, 0.0, -0.140485569834709, 0.850669801235199, 321.638153076172, 20.2629699707031, -0.0156599003821611, 0.0342309810221195, 12.9427299499512, -20.0837516784668, -2.23873209953308, 21.9856834411621, 30.2942733764648, 34.0557250976562, 0.265562266111374, 122.696563720703, 270.916748046875, 0.0581478141248226, 5.83856773376465, 121.611358642578, 374.755737304688, 53.5915794372559, 356.114227294922, 0.275679409503937, 4.8936448097229, 18.8637371063232, -53.1175804138184, 4.0, 0.0, -5.92100667953491
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O, 0.636302828788757, 0.475016385316849, 0.524983644485474, 362.711822509766, 3.0, -1.1487420797348, 1.26957893371582, 877.153625488281, 226.746459960938, -0.0827557519078255, 0.0538372248411179, 37.1962051391602, -548.345703125, -39.503002166748, 251.278823852539, 52.3251037597656, 26.0388984680176, 0.148688361048698, 250.598052978516, 34.5224304199219, 0.363697171211243, 4.36150979995728, 606.026489257812, 1670.82092285156, 328.189392089844, 439.622406005859, 0.121268428862095, 25.6989040374756, 94.3722534179688, -793.667297363281, 8.0, 1.25471675395966, -57.1760482788086
CN(N=O)C#N, 0.717506051063538, 0.414886862039566, 0.585113108158112, 169.108169555664, 0.0, -0.17882913351059, 0.252201944589615, 72.8908767700195, 34.6560592651367, -0.0766691938042641, 0.0357517674565315, 10.3329010009766, -14.937837600708, -6.40428066253662, 81.6458053588867, 9.62237930297852, 5.55762100219727, 0.55928498506546, 48.8752899169922, 49.1984367370605, 0.282493948936462, 35.2507286071777, 21.0667667388916, 124.575691223145, 119.909729003906, 207.372100830078, 0.537925243377686, 2.98639321327209, 32.4916687011719, -51.6848182678223, 2.0, 10.0148782730103, -22.1587696075439
Nc1cccc2c(N)cccc12, 0.896984279155731, 0.311810523271561, 0.688189506530762, 247.320938110352, 2.0, -0.285607039928436, 0.630356431007385, 226.53694152832, 40.2713737487793, -0.0420113503932953, 0.0552921406924725, 19.8708419799805, -36.8871078491211, -5.42590665817261, 37.0217056274414, 26.4679298400879, 9.61207008361816, 0.329637408256531, 88.8819808959961, 135.262741088867, 0.103015743196011, 5.99022006988525, 81.4126434326172, 329.178161621094, 112.05818939209, 322.357421875, 0.135505944490433, 7.14116525650024, 34.9688415527344, -102.641204833984, 2.0, 3.96591639518738, -15.0980014801025
CCCCN=C(O)N(N=O)CCCC, 0.888350188732147, 0.225249245762825, 0.774750769138336, 402.800140380859, 1.0, -0.251899659633636, 0.866415619850159, 450.457550048828, 60.886157989502, -0.033357497304678, 0.0328695587813854, 17.0891914367676, -68.0899200439453, -9.01672172546387, 58.0477867126465, 33.4130668640137, 23.7089328765869, 0.298944383859634, 209.419555664062, 285.690979003906, 0.111649826169014, 5.81478691101074, 234.197082519531, 581.422546386719, 117.109184265137, 461.861541748047, 0.211244091391563, 8.88483047485352, 34.4320640563965, -130.964981079102, 3.0, 1.30873835086823, -17.3428745269775
CN(C)CN=c1[nH]nc(/C=C/c2ccc(o2)N(=O)=O)o1, 0.872206747531891, 0.402980536222458, 0.597019493579865, 324.202301025391, 2.0, -0.759138166904449, 1.12467038631439, 610.735107421875, 118.833610534668, -0.0539307706058025, 0.042874276638031, 23.2822227478027, -223.859771728516, -15.903468132019, 69.3961791992188, 38.069896697998, 24.7861042022705, 0.156257629394531, 176.053115844727, 105.369895935059, 0.127793252468109, 3.16842842102051, 331.650390625, 1022.97351074219, 218.832427978516, 473.638549804688, 0.12481415271759, 12.6430549621582, 52.5685043334961, -412.238403320312, 5.0, 1.02841210365295, -29.2862815856934
S=C(SN1CCOCC1)N1CCOCC1, 0.900196850299835, 0.292292892932892, 0.707707107067108, 334.621887207031, 0.0, -0.381462693214417, 0.923607289791107, 436.705017089844, 65.3461303710938, -0.0429076999425888, 0.0399027206003666, 18.8670196533203, -85.2812805175781, -9.59261131286621, 47.1894798278809, 36.1126861572266, 28.703311920166, 0.28964227437973, 158.217742919922, 196.418380737305, 0.0998031795024872, 6.76392030715942, 206.485229492188, 617.070251464844, 138.203506469727, 425.635925292969, 0.0859243348240852, 8.92080593109131, 39.1548690795898, -180.365264892578, 4.0, 1.87532997131348, -20.2878494262695
NC(=N)S, 0.778408944606781, 0.437513679265976, 0.562486350536346, 148.402557373047, 2.0, -0.296627998352051, 0.381357669830322, 100.614807128906, 30.4544277191162, -0.0869913399219513, 0.0781132876873016, 20.6088771820068, -20.6476669311523, -6.05528831481934, 58.463077545166, 9.52717208862305, 5.99282789230347, 0.418331414461136, 39.1535186767578, 32.9719314575195, 0.22159107029438, 15.9924993515015, 26.545524597168, 178.875122070312, 115.430625915527, 205.370101928711, 0.278585582971573, 5.43730545043945, 43.5600776672363, -78.2603073120117, 2.0, 9.90991687774658, -22.9512004852295
OCc1ccco1, , , , , 1.0, , , , , , , , , , , 14.4047584533691, 8.47524166107178, , , , , , , , , , , , , , 1.0, , 
O=C(OC/C=C/c1ccccc1)c1ccccc1N, 0.88904482126236, 0.379332363605499, 0.620667636394501, 348.232788085938, 1.0, -0.575011551380157, 0.940839946269989, 527.869201660156, 119.410095214844, -0.0436667203903198, 0.0455850437283516, 25.5760173797607, -181.007965087891, -13.7458534240723, 62.2526969909668, 40.865894317627, 18.6121044158936, 0.202907934784889, 195.38005065918, 135.403945922852, 0.110955186188221, 1.66423320770264, 296.167144775391, 850.486145019531, 212.828842163086, 498.808929443359, 0.194654867053032, 14.3497219085693, 50.075740814209, -322.616912841797, 3.0, 1.17535352706909, -24.4997215270996
OC(=O)CN(CC(=O)O)CC(=O)O, 0.266641110181808, 0.562367260456085, 0.437632739543915, 162.232833862305, 3.0, -1.15852093696594, 0.901557981967926, 334.21240234375, 77.2819137573242, -0.166535511612892, 0.0557219609618187, 20.6564331054688, -159.206848144531, -22.8857269287109, 271.860107421875, 22.4731369018555, 14.6928634643555, 0.160442620515823, 60.1405868530273, -46.2397613525391, 0.733358860015869, 5.13580751419067, 123.894348144531, 763.682373046875, 208.472579956055, 98.8453063964844, 0.132578030228615, 7.65745162963867, 82.3920440673828, -429.469970703125, 7.0, 1.92209351062775, -61.7356147766113
Cc1ccc(cc1)N(=O)=O, 1.0, 0.469874352216721, 0.530125677585602, 191.881011962891, 0.0, -0.244195446372032, 0.275508284568787, 99.7212753295898, 61.5585136413574, -0.0409125089645386, 0.0254605989903212, 9.21556186676025, -31.9921875, -5.35997152328491, 0.0, 19.6915512084961, 8.90844917297363, 0.243821561336517, 69.4520721435547, 21.8081912994385, 0.0, 10.8392114639282, 36.0945014953613, 188.108749389648, 170.072830200195, 361.953857421875, 0.243258088827133, 3.33560800552368, 24.0240020751953, -88.3874816894531, 0.0, 1.65243005752563, -14.8084402084351
ClCCOS(=O)OC(C)COc1ccc(cc1)C(C)(C)C, 0.906057357788086, 0.312736630439758, 0.687263369560242, 473.713012695312, 0.0, -0.523006856441498, 1.14934861660004, 792.216552734375, 148.580902099609, -0.0453962162137032, 0.038248036056757, 26.3633899688721, -248.480072021484, -21.5677032470703, 64.7522659301758, 50.0242385864258, 35.6897621154785, 0.204955026507378, 326.518218994141, 258.151672363281, 0.0939426645636559, 2.27054882049561, 546.054504394531, 1152.71166992188, 215.561340332031, 624.522094726562, 0.182491928339005, 18.1716079711914, 57.6538352966309, -360.495178222656, 3.0, 5.00848245620728, -31.2904472351074
Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(c1)N(=O)=O, 0.927799880504608, 0.480633050203323, 0.519366979598999, 334.089813232422, 1.0, -0.689083516597748, 0.744616329669952, 478.984527587891, 198.880172729492, -0.0534696318209171, 0.0325549207627773, 20.9413928985596, -285.134490966797, -22.1250915527344, 46.443717956543, 44.2943077087402, 16.787691116333, 0.249785959720612, 214.907806396484, 24.9161109924316, 0.0722001418471336, 9.31884288787842, 308.11328125, 922.246826171875, 309.173706054688, 596.81982421875, 0.151974231004715, 13.4708337783813, 55.3364562988281, -443.262298583984, 2.0, 1.38849830627441, -34.3950653076172
Nc1ccc(Cl)c(N)c1, 0.887113630771637, 0.410877674818039, 0.589122354984283, 202.428131103516, 2.0, -0.342191398143768, 0.490638971328735, 168.588302612305, 48.5113410949707, -0.0618980005383492, 0.0557577647268772, 19.1589069366455, -40.4017181396484, -7.3081488609314, 38.7888526916504, 19.607551574707, 6.75244903564453, 0.363095372915268, 69.5562591552734, 61.2465934753418, 0.112886384129524, 7.10084342956543, 57.9285697937012, 286.168579101562, 141.181533813477, 304.82080078125, 0.149083182215691, 6.58318567276001, 40.4276580810547, -117.580276489258, 2.0, 3.35409188270569, -21.2687511444092
[Na+].COc1ccc(cc1)C(=O)/C(=C\C(=O)[O-])/Br, , , , , 0.0, , , , , , , , , , , 54.5523452758789, 14.8256559371948, , , , , , , , , , , , , , 3.0, , 
CCC(C)N(=O)=O, 1.0, 0.373149633407593, 0.626850366592407, 191.399444580078, 0.0, -0.147004947066307, 0.246952146291733, 75.4031677246094, 34.7885704040527, -0.0407900251448154, 0.0172975528985262, 5.28155040740967, -13.7052049636841, -3.80283570289612, 0.0, 15.7451372146606, 11.0948629379272, 0.335332036018372, 58.440975189209, 77.463737487793, 0.0, 13.47487449646, 23.0232372283936, 120.288948059082, 113.935699462891, 305.335144042969, 0.272137105464935, 1.61264300346375, 17.7361793518066, -44.8857765197754, 0.0, 0.0, -12.4546279907227
CC(=O)CN(CC(O)CO)N=O, 0.657510340213776, 0.351551085710526, 0.648448884487152, 248.251525878906, 2.0, -0.480930358171463, 0.887093722820282, 339.614074707031, 51.5253295898438, -0.0884145796298981, 0.0518217720091343, 19.8393955230713, -70.4878921508789, -12.9585437774658, 131.118392944336, 23.9695167541504, 15.694483757019, 0.287529528141022, 95.0403671264648, 113.6640625, 0.342489629983902, 7.49249076843262, 130.017517089844, 523.732971191406, 134.587463378906, 251.720611572266, 0.153848454356194, 7.59529399871826, 53.6879425048828, -184.118896484375, 4.0, 3.58722877502441, -33.8485488891602
ClC12C3C4(Cl)C5(Cl)C3(Cl)C(Cl)(Cl)C2(Cl)C5(Cl)C1(Cl)C4(Cl)Cl, 0.979611277580261, 0.855805814266205, 0.144194170832634, 95.8600387573242, 0.0, -1.41353273391724, 0.238165214657784, 158.331817626953, 378.229156494141, -0.128393426537514, 0.0198971685022116, 13.2276039123535, -624.720336914062, -56.7443389892578, 13.5543689727783, 42.2467918395996, 5.71320676803589, 0.0970427170395851, 63.7275886535645, -473.078216552734, 0.0203886944800615, 5.85673093795776, 105.258728027344, 1098.0458984375, 568.938232421875, 651.243896484375, 0.136416077613831, 8.79368782043457, 98.5833282470703, -939.714111328125, 0.0, 0.0, -85.3557281494141
OC(=N)OCC(COC(=N)O)c1ccccc1, 0.625640511512756, 0.385846018791199, 0.614153981208801, 311.189544677734, 4.0, -0.820206642150879, 1.30552911758423, 661.506713867188, 99.0625381469727, -0.0819964036345482, 0.0732774510979652, 37.1294097900391, -210.580780029297, -21.0518474578857, 189.686569213867, 34.1031036376953, 19.1368980407715, 0.153296291828156, 157.678588867188, 115.682807922363, 0.374359518289566, 5.22574806213379, 335.183013916016, 1077.10241699219, 195.506729125977, 317.009704589844, 0.129555895924568, 18.8133335113525, 78.6766815185547, -415.595672607422, 6.0, 1.63789188861847, -41.5472717285156
O1CCOCC1, 0.806799292564392, 0.193200722336769, 0.806799292564392, 201.818634033203, 0.0, -0.145274505019188, 0.606661081314087, 151.754608154297, 12.0892753601074, -0.072637252509594, 0.047974955290556, 12.0008039474487, -9.09035587310791, -4.54517793655396, 48.3286323547363, 13.978343963623, 12.5776557922363, 0.5, 50.4843788146973, 153.489990234375, 0.193200722336769, 12.0750389099121, 37.9609985351562, 188.094619750977, 48.3286323547363, 201.818634033203, 0.0938867479562759, 3.00196814537048, 30.1708126068115, -36.3400192260742, 2.0, 0.280498087406158, -18.1700096130371
[Cl-].[Cl-].[Cd+2], , , , , 0.0, , , , , , , , , , , 11.5600004196167, 0.0, , , , , , , , , , , , , , 0.0, , 
O=N(=O)c1ccccc1, 1.0, 0.50890189409256, 0.49109810590744, 162.480743408203, 0.0, -0.253210037946701, 0.24435156583786, 80.8441848754883, 55.7059211730957, -0.0469795353710651, 0.0315909199416637, 10.4519157409668, -27.7171268463135, -5.14252042770386, 0.0, 16.5979652404785, 6.72203493118286, 0.254671931266785, 53.7570686340332, -5.8904128074646, 0.0, 11.5391521453857, 26.7474517822266, 164.619201660156, 168.371170043945, 330.851898193359, 0.254047274589539, 3.45803642272949, 25.9951858520508, -83.7750244140625, 0.0, 1.67778337001801, -15.5432691574097
ClCCN=C(O)N(N=O)CC(C)O, 0.783419370651245, 0.383005172014236, 0.616994857788086, 237.244171142578, 2.0, -0.537431240081787, 0.865764558315277, 332.900054931641, 56.6281890869141, -0.0835300236940384, 0.0385046973824501, 14.8056592941284, -79.4604415893555, -12.3501052856445, 83.2786483764648, 26.4475154876709, 16.4764842987061, 0.278909027576447, 91.2240982055664, 89.9726943969727, 0.216580644249916, 6.42589712142944, 128.005279541016, 539.55078125, 147.271484375, 301.236999511719, 0.168458580970764, 5.6930079460144, 46.9242630004883, -206.650726318359, 4.0, 0.667522192001343, -32.1186027526855
COc1ccc(O)c(c1)C(C)(C)C, 0.858953237533569, 0.197551235556602, 0.802448749542236, 360.704315185547, 1.0, -0.193765670061111, 0.787071824073792, 353.792327880859, 39.916072845459, -0.0366064645349979, 0.0412467978894711, 18.540620803833, -39.1511840820312, -7.39649295806885, 63.4011421203613, 31.6326885223389, 19.4073123931885, 0.367131263017654, 162.138214111328, 271.904144287109, 0.141046747565269, 4.93498754501343, 159.031234741211, 440.890869140625, 88.8001708984375, 386.103332519531, 0.22205413877964, 8.33409214019775, 34.9953918457031, -87.0985336303711, 0.0, 4.81404638290405, -16.4547710418701
OCC(CO)(CBr)CBr, 0.73019278049469, 0.438115954399109, 0.561884045600891, 223.214309692383, 2.0, -0.470896691083908, 0.603925347328186, 239.915649414062, 69.1416549682617, -0.0872993171215057, 0.0556614957749844, 22.1121120452881, -74.3149719238281, -13.7772188186646, 107.183738708496, 23.1719303131104, 13.5120697021484, 0.367468804121017, 88.6742248535156, 49.1681594848633, 0.26980721950531, 7.32556581497192, 95.3090057373047, 426.984283447266, 174.046157836914, 290.076721191406, 0.195151627063751, 8.78426837921143, 56.7926788330078, -187.068634033203, 2.0, 7.84858560562134, -34.6805686950684
SC1=NCCN1, 0.873167872428894, 0.338117212057114, 0.661882758140564, 186.437713623047, 1.0, -0.21768756210804, 0.426135182380676, 120.032844543457, 26.827033996582, -0.0573814325034618, 0.0442513041198254, 12.4646129608154, -17.2718563079834, -4.5527811050415, 35.7257995605469, 14.3807582855225, 10.8192415237427, 0.413182497024536, 52.5153770446777, 91.1975860595703, 0.126832127571106, 4.73382997512817, 33.8105926513672, 181.350601196289, 95.2401275634766, 245.952041625977, 0.206047922372818, 3.51100516319275, 28.6276912689209, -61.3177642822266, 2.0, 1.34782528877258, -16.1630783081055
OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1, , , , , 2.0, , , , , , , , , , , 30.9043445587158, 13.8336563110352, , , , , , , , , , , , , , 2.0, , 
C=CN1CCCC1=O, 0.84655773639679, 0.324040085077286, 0.675959885120392, 227.162246704102, 0.0, -0.207430675625801, 0.432708263397217, 145.415405273438, 36.5956268310547, -0.0468620993196964, 0.0323871821165085, 10.883996963501, -23.4262847900391, -5.29239416122437, 51.5656204223633, 18.4631366729736, 12.7768630981445, 0.437356561422348, 76.3398666381836, 118.265739440918, 0.15344226360321, 19.2934436798096, 48.8681182861328, 215.124298095703, 108.896507263184, 284.493133544922, 0.322690218687057, 3.6576623916626, 26.6324157714844, -69.7088928222656, 2.0, 1.94844913482666, -15.7484188079834
ClC/C=C/Cl, 1.0, 0.493072152137756, 0.506927847862244, 190.529449462891, 0.0, -0.174783125519753, 0.179694667458534, 67.538459777832, 69.6534118652344, -0.0684068128466606, 0.029370503500104, 11.0389394760132, -24.6905879974365, -9.66342830657959, 0.0, 12.3071718215942, 5.21282815933228, 0.476484477519989, 71.610725402832, 5.20768070220947, 0.0, 36.4689674377441, 25.3844108581543, 133.230911254883, 185.321762084961, 375.851196289062, 0.231378927826881, 4.14899873733521, 36.7497215270996, -65.6924514770508, 0.0, 11.5423889160156, -25.7107830047607
CCN(N=O)C(=N)O, 0.665628433227539, 0.430176019668579, 0.569823980331421, 162.209991455078, 2.0, -0.375858157873154, 0.497872978448868, 141.727920532227, 34.8593978881836, -0.0959077626466751, 0.0407266616821289, 11.5935297012329, -30.4577407836914, -7.77190446853638, 95.1844863891602, 14.8515510559082, 9.27044868469238, 0.382809549570084, 46.1758003234863, 39.7531471252441, 0.334371566772461, 13.5075550079346, 40.3452339172363, 248.722259521484, 122.456832885742, 189.482330322266, 0.267099261283875, 3.30029320716858, 38.8952865600586, -106.994346618652, 3.0, 1.81438088417053, -27.3017578125
O=NN1CCNCC1, 0.919156730175018, 0.243920087814331, 0.756079912185669, 253.690734863281, 1.0, -0.147359997034073, 0.456772297620773, 153.262771606445, 27.4613189697266, -0.047132421284914, 0.0360738933086395, 12.1040287017822, -16.5902690887451, -5.30632162094116, 27.1256885528564, 17.1431369781494, 12.1168632507324, 0.519317388534546, 85.121940612793, 171.847183227539, 0.0808432698249817, 14.086841583252, 51.4249153137207, 202.707107543945, 81.8435516357422, 308.408599853516, 0.202220171689987, 4.06131649017334, 27.918571472168, -49.4443321228027, 2.0, 4.38405418395996, -15.8145427703857
O=NN(CCCC(F)(F)F)CCCC(F)(F)F, 1.0, 0.524667084217072, 0.475332885980606, 219.222564697266, 0.0, -0.723291397094727, 0.655280649662018, 302.214111328125, 111.598556518555, -0.0860185623168945, 0.0161381457000971, 7.44287967681885, -153.846649169922, -18.2964553833008, 0.0, 28.42551612854, 21.9544849395752, 0.124020770192146, 101.104995727539, -22.7528381347656, 0.0, 5.24617719650269, 139.380523681641, 635.794616699219, 241.975402832031, 461.197967529297, 0.282481223344803, 3.43264079093933, 47.1144676208496, -333.580535888672, 1.0, 0.0, -39.6715850830078
O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)C(=O)CC[C@@H]32)C1, 0.832908034324646, 0.209900110960007, 0.790099859237671, 421.206481933594, 1.0, -0.267790973186493, 1.0080109834671, 537.376037597656, 59.6538887023926, -0.0496292039752007, 0.0308459065854549, 16.4441184997559, -76.1065444946289, -14.1046857833862, 89.0776290893555, 53.7142028808594, 31.5677967071533, 0.307637065649033, 224.547439575195, 309.3076171875, 0.167091980576515, 9.95267200469971, 286.478057861328, 680.136840820312, 111.898872375488, 444.027740478516, 0.164839565753937, 8.76644802093506, 42.9017143249512, -142.760803222656, 2.0, 3.00843572616577, -26.4575958251953
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1, 0.791763424873352, 0.306002497673035, 0.693997502326965, 385.117370605469, 2.0, -0.414320349693298, 0.939656734466553, 521.440063476562, 94.2313385009766, -0.053428191691637, 0.0447722896933556, 24.8453140258789, -127.587066650391, -16.4528388977051, 115.555931091309, 46.6198616027832, 21.8641395568848, 0.266177982091904, 213.711700439453, 215.30859375, 0.208236590027809, 9.74845409393311, 289.360748291016, 751.357299804688, 169.808792114258, 439.370208740234, 0.160849094390869, 13.787314414978, 54.4940147399902, -229.917205810547, 0.0, 3.48714518547058, -29.6487007141113
C=CC(=C)Cl, 1.0, 0.481267422437668, 0.518732607364655, 186.033569335938, 0.0, -0.167008504271507, 0.180009588599205, 64.557014465332, 61.8987731933594, -0.0445386692881584, 0.0295466780662537, 10.5963535308838, -21.4799938201904, -5.72839307785034, 0.0, 12.5539646148682, 5.88603496551514, 0.377663969993591, 66.717399597168, 13.4361667633057, 0.0, 24.7544345855713, 23.1521434783936, 124.451431274414, 172.597396850586, 358.630950927734, 0.187073335051537, 3.80018043518066, 26.569299697876, -59.8944206237793, 0.0, 3.38284254074097, -15.9729452133179
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC, 0.940452218055725, 0.169437170028687, 0.830562829971313, 635.356750488281, 0.0, -0.351311028003693, 1.72208893299103, 1317.3486328125, 99.1514358520508, -0.0213876739144325, 0.0284551680088043, 21.7673873901367, -205.580581665039, -12.5156621932983, 45.5523338317871, 70.7861328125, 47.289867401123, 0.150228843092918, 486.029693603516, 505.742156982422, 0.0595477633178234, 0.744432389736176, 1007.73388671875, 1586.09143066406, 129.61457824707, 719.419006347656, 0.141805157065392, 16.6514263153076, 38.128345489502, -268.742858886719, 4.0, 0.401362270116806, -16.3609561920166
O=N(=O)OC(CON(=O)=O)CON(=O)=O, 0.925542712211609, 0.671911835670471, 0.328088164329529, 161.253494262695, 0.0, -0.809986889362335, 0.395508915185928, 194.390426635742, 162.311569213867, -0.0770932883024216, 0.0409914739429951, 20.1470813751221, -195.665908813477, -18.623176574707, 36.5953407287598, 19.131965637207, 11.0220346450806, 0.167047291994095, 79.2551956176758, -168.987411499023, 0.0744572877883911, 3.12555742263794, 95.5418090820312, 592.494445800781, 330.240905761719, 454.899078369141, 0.143301486968994, 9.90217781066895, 58.0380020141602, -398.104034423828, 0.0, 3.13166832923889, -37.8909225463867
CCc1ccccc1, 1.0, 0.276179671287537, 0.723820328712463, 238.940246582031, 0.0, -0.121881596744061, 0.319431096315384, 105.447364807129, 30.0959987640381, -0.0165209136903286, 0.0319911129772663, 10.560583114624, -13.2817468643188, -1.80032575130463, 0.0, 20.7479305267334, 10.9320697784424, 0.139904662966728, 78.8765335083008, 147.770599365234, 0.0, 4.71219968795776, 34.8092155456543, 145.681686401367, 91.1696395874023, 330.109893798828, 0.140554934740067, 3.48615288734436, 16.0142993927002, -40.2343215942383, 0.0, 2.75489544868469, -5.45371675491333
[Na+].O=N(=O)c1cc(ccc1Nc1ccc(Nc2ccccc2)c(c1)S(=O)(=O)[O-])N(=O)=O, , , , , 2.0, , , , , , , , , , , 76.8623123168945, 25.4776916503906, , , , , , , , , , , , , , 5.0, , 
CC(=C)CCl, 1.0, 0.319478183984756, 0.680521786212921, 240.033096313477, 0.0, -0.117929965257645, 0.251203119754791, 88.6041564941406, 39.7465400695801, -0.0437464639544487, 0.0333677604794502, 11.7694492340088, -14.671763420105, -5.44253301620483, 0.0, 13.8875513076782, 8.07244873046875, 0.456997215747833, 84.6642761230469, 127.347007751465, 0.0, 32.5118865966797, 31.252384185791, 130.200317382812, 112.686080932617, 352.719177246094, 0.188508883118629, 4.15131044387817, 27.1996650695801, -41.5961608886719, 0.0, 11.8033447265625, -15.4302158355713
COC(=N)O, 0.42765873670578, 0.387049973011017, 0.612950026988983, 189.752716064453, 2.0, -0.346587717533112, 0.548872172832489, 169.915954589844, 37.0930824279785, -0.111870139837265, 0.0892108455300331, 27.617259979248, -33.2153663635254, -10.7211170196533, 177.181335449219, 9.55796527862549, 7.38203477859497, 0.363919317722321, 58.7422981262207, 69.9325408935547, 0.57234126329422, 13.2555675506592, 52.601375579834, 277.210113525391, 119.820182800293, 132.391555786133, 0.307224780321121, 8.5495548248291, 62.2492218017578, -107.294166564941, 3.0, 12.9468183517456, -34.6319618225098
CCCCCCCCCCCCCCN(C)N=O, 1.0, 0.11389297991991, 0.88610702753067, 561.218933105469, 0.0, -0.112352430820465, 0.874121308326721, 553.627746582031, 45.686637878418, -0.0125511540099978, 0.0253844447433949, 16.0773258209229, -45.0686683654785, -5.03472661972046, 0.0, 50.7393760681152, 36.6006240844727, 0.168252915143967, 355.449920654297, 489.084411621094, 0.0, 1.03569054603577, 350.642028808594, 624.786499023438, 72.1345062255859, 633.353454589844, 0.0455642491579056, 10.1826295852661, 24.0266418457031, -71.1587982177734, 1.0, 0.916248857975006, -7.94931602478027
Cl.O=C1O[C@@H](CN2CCOCC2)CN1/N=C\c1ccc(o1)N(=O)=O, , , , , 0.0, , , , , , , , , , , 45.607479095459, 30.9265193939209, , , , , , , , , , , , , , 6.0, , 
CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O, , , , , 2.0, , , , , , , , , , , 61.840202331543, 37.7417945861816, , , , , , , , , , , , , , 7.0, , 
CCN(N=O)C#N, 0.761002063751221, 0.400956839323044, 0.599043130874634, 187.179168701172, 0.0, -0.191419303417206, 0.285986959934235, 89.3605041503906, 39.1468124389648, -0.0704249888658524, 0.0299839004874229, 9.36887645721436, -18.6889343261719, -6.87583684921265, 74.6781463623047, 12.7159652709961, 7.74403476715088, 0.504935622215271, 58.4866714477539, 61.8947601318359, 0.238997921347618, 30.7841739654541, 27.9219036102295, 149.172073364258, 125.284408569336, 237.785430908203, 0.486229360103607, 2.92743277549744, 31.3741207122803, -59.8115615844727, 2.0, 6.66698837280273, -22.0052433013916
CCCCN(N=O)C(=N)O, 0.76537024974823, 0.305122256278992, 0.694877743721008, 244.953643798828, 2.0, -0.299536466598511, 0.6821568608284, 240.469360351562, 37.9162063598633, -0.064233236014843, 0.0454868115484715, 16.0347061157227, -37.2220878601074, -7.98198318481445, 82.7101058959961, 21.0387229919434, 13.6432771682739, 0.340709775686264, 86.3494186401367, 137.393997192383, 0.234629765152931, 9.80976104736328, 84.7686462402344, 346.059967041016, 107.559646606445, 269.803192138672, 0.237734392285347, 5.65244722366333, 38.6777763366699, -105.590591430664, 3.0, 1.52519094944, -22.6430702209473
CC(=Nc1ccc2c(c1)Cc1ccccc21)O, 0.833914697170258, 0.387350291013718, 0.61264967918396, 350.887878417969, 1.0, -0.399199932813644, 0.631391584873199, 361.6220703125, 127.062141418457, -0.0453017763793468, 0.044154979288578, 25.2892417907715, -130.949172973633, -14.8602981567383, 95.1233978271484, 36.9703102111816, 15.5316905975342, 0.337852209806442, 200.966888427734, 129.037582397461, 0.166085302829742, 12.200249671936, 207.114776611328, 590.259094238281, 221.850311279297, 477.614807128906, 0.21260978281498, 14.4841146469116, 51.2353019714355, -228.63703918457, 2.0, 8.01923561096191, -25.9460582733154
OCC1COC(O1)C(C)I, 0.764596283435822, 0.388561934232712, 0.611438035964966, 240.056854248047, 1.0, -0.469867646694183, 0.739380061626434, 290.288208007812, 59.8940277099609, -0.0742338895797729, 0.0455638207495213, 17.8888244628906, -72.4267196655273, -11.4426202774048, 92.4219055175781, 25.6507225036621, 19.4472770690918, 0.324988603591919, 94.248779296875, 87.5034484863281, 0.235403701663017, 11.9578561782837, 113.970123291016, 474.763031005859, 152.553405761719, 300.188354492188, 0.173536017537117, 7.02333545684814, 47.0338096618652, -184.474853515625, 3.0, 5.80836486816406, -29.1449851989746
O=NN1CCCC1c1cccn(=O)c1, 1.0, 0.312433272600174, 0.687566697597504, 303.168395996094, 0.0, -0.256170332431793, 0.563749730587006, 248.573867797852, 60.7428932189941, -0.0371010825037956, 0.0307846516370773, 13.5738592147827, -49.8043174743652, -7.21314716339111, 0.0, 28.7455158233643, 16.3544845581055, 0.208086460828781, 133.675872802734, 165.407379150391, 0.0, 9.70689678192139, 109.603530883789, 361.526885986328, 137.761032104492, 440.929443359375, 0.10408665984869, 5.98511409759521, 29.9328193664551, -112.953033447266, 1.0, 1.50130188465118, -16.358959197998
Cc1ncc[nH]1, 0.933413743972778, 0.149772450327873, 0.850227534770966, 263.250854492188, 2.0, -0.095475971698761, 0.54199755191803, 167.815460205078, 14.3582401275635, -0.0230360459536314, 0.0438458062708378, 13.5757150650024, -9.15299797058105, -2.20839715003967, 20.6167011260986, 15.9079303741455, 12.2520704269409, 0.471505552530289, 81.5087890625, 216.877716064453, 0.0665862485766411, 4.90210580825806, 51.9596939086914, 197.377105712891, 46.3731460571289, 289.00732421875, 0.193905726075172, 4.20336723327637, 20.7082271575928, -29.561653137207, 2.0, 4.0493745803833, -7.13251256942749
[Na+].[Na+].[Na+].[Na+].[Cu+2].[Cu+2].[O-]c1cc(ccc1/N=N\c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(/N=N\c2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c([O-])c1, , , , , 2.0, , , , , , , , , , , 204.620681762695, 52.3793106079102, , , , , , , , , , , , , , 18.0, , 
ON=C1C=CC(=NO)C=C1, 0.617235660552979, 0.490433871746063, 0.509566128253937, 175.307083129883, 2.0, -0.457949101924896, 0.4758141040802, 163.6953125, 58.046802520752, -0.0716250017285347, 0.0734163001179695, 25.2575607299805, -54.2019691467285, -8.47739696502686, 131.683212280273, 18.3647575378418, 6.559241771698, 0.285035163164139, 60.3112602233887, 6.58211135864258, 0.382764339447021, 8.15806484222412, 56.3164367675781, 321.244506835938, 168.724975585938, 212.348861694336, 0.265036433935165, 8.68941116333008, 49.8988609313965, -157.549179077148, 0.0, 11.9197816848755, -24.6412982940674
O=NN(C(C)Cl)C(=NCC(C)O)O, 0.739462494850159, 0.41551086306572, 0.584489166736603, 235.58967590332, 2.0, -0.575923502445221, 0.810137808322906, 326.541717529297, 67.5059356689453, -0.0866892337799072, 0.0424114279448986, 17.094747543335, -93.5673675537109, -14.0839586257935, 105.014686584473, 26.4475154876709, 16.4764842987061, 0.2820063829422, 94.9589767456055, 68.109977722168, 0.260537505149841, 8.78615570068359, 131.61897277832, 558.678833007812, 167.479690551758, 298.0546875, 0.171884596347809, 6.89036893844604, 52.0365219116211, -232.137130737305, 4.0, 0.616231441497803, -34.9417762756348
OCC1OC([C@H](O)[C@@H]1O)n1cnc(=N)nc1O, 0.482332438230515, 0.32534471154213, 0.674655318260193, 323.214904785156, 7.0, -0.930306434631348, 1.92914211750031, 924.216430664062, 74.6728286743164, -0.110110074281693, 0.0930837392807007, 44.5946998596191, -213.523132324219, -25.2723693847656, 248.004974365234, 33.1586875915527, 22.707311630249, 0.137538269162178, 154.846298217773, 167.348266601562, 0.517667531967163, 3.04345750808716, 442.775024414062, 1369.90905761719, 155.866638183594, 231.076568603516, 0.0746685117483139, 21.3644981384277, 97.3464050292969, -445.692657470703, 9.0, 2.35219216346741, -52.7517051696777
N=c1[nH]c2c3cccnc3ccc2n1C, 0.844031870365143, 0.330311715602875, 0.669688284397125, 294.149230957031, 2.0, -0.380951344966888, 0.772357225418091, 339.244812011719, 63.7256088256836, -0.0458689630031586, 0.0475546978414059, 20.8875942230225, -73.4952850341797, -8.84930038452148, 68.5063552856445, 30.4279308319092, 14.8920698165894, 0.241165667772293, 129.200057983398, 149.065399169922, 0.155968129634857, 7.68535423278809, 149.007522583008, 506.571228027344, 145.08381652832, 370.726684570312, 0.164234414696693, 9.17452144622803, 41.0347595214844, -167.326416015625, 4.0, 3.65136742591858, -20.1471633911133
O=NN(C)CCCC(=O)O, 0.69262158870697, 0.325340539216995, 0.674659430980682, 240.161773681641, 1.0, -0.300172924995422, 0.622469305992126, 221.583389282227, 41.2265243530273, -0.0764427706599236, 0.045166589319706, 16.0781669616699, -38.0373306274414, -9.68667984008789, 109.418960571289, 20.0739307403564, 13.5080699920654, 0.359317004680634, 85.4915390014648, 124.348731994629, 0.307378381490707, 10.8264503479004, 78.8780975341797, 328.437377929688, 115.813034057617, 246.555847167969, 0.280604749917984, 5.72342252731323, 43.289867401123, -106.853996276855, 3.0, 8.60402488708496, -27.2117004394531
Cc1ccc(C)c(C)c1, 1.0, 0.205583781003952, 0.79441624879837, 273.428527832031, 0.0, -0.0896725505590439, 0.346512407064438, 119.265411376953, 24.3545570373535, -0.0102966008707881, 0.0278167743235826, 9.57419967651367, -10.6230916976929, -1.21979057788849, 0.0, 23.841516494751, 13.118483543396, 0.134284555912018, 94.1108093261719, 202.669052124023, 0.0, 1.56253528594971, 41.0497207641602, 150.129623413086, 70.7594680786133, 344.18798828125, 0.142807096242905, 3.29532432556152, 13.1181659698486, -30.8642158508301, 0.0, 2.09454011917114, -3.54396629333496
O=C1OCC1(C)C, 0.629137694835663, 0.298811823129654, 0.701188147068024, 219.441558837891, 0.0, -0.201964855194092, 0.473928242921829, 148.319030761719, 29.2662029266357, -0.0756742656230927, 0.0496351160109043, 15.5336437225342, -19.7808246612549, -7.41168260574341, 116.063858032227, 15.7383441925049, 11.6196556091309, 0.464630216360092, 68.6757125854492, 125.926383972168, 0.370862305164337, 14.7141408920288, 46.4174385070801, 211.525299072266, 93.5151748657227, 196.892868041992, 0.398696184158325, 4.86135864257812, 39.2164154052734, -63.2062606811523, 2.0, 13.8800716400146, -23.6827697753906
Cl.Cc1ccc(C)c(N)c1, , , , , 1.0, , , , , , , , , , , 25.3615169525146, 12.8784837722778, , , , , , , , , , , , , , 1.0, , 
OC1=N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C)C1N=C(O)c1c2nc3c(ccc(C)c3oc2c(C)c(=O)c1N)C(=NC1[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C1O)C(C)C)O, , , , , 6.0, , , , , , , , , , , 196.496963500977, 132.105041503906, , , , , , , , , , , , , , 27.0, , 
Cl.Cc1cc(C)c(N)c(C)c1, , , , , 1.0, , , , , , , , , , , 28.4551029205322, 15.0648975372314, , , , , , , , , , , , , , 1.0, , 
N=c1[nH]nc(o1)c1ccc(o1)N(=O)=O, , , , , 3.0, , , , , , , , , , , 22.168758392334, 11.6472415924072, , , , , , , , , , , , , , 4.0, ,