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

SMILES,FNSA-3,FPSA-1,PNSA-2,PPSA-2,WNSA-1,DPSA-1,PNSA-3,PPSA-3,WNSA-2,FPSA-2,DPSA-2,bpol,RNCG,WNSA-3,FPSA-3,DPSA-3,RPSA,TPSA,RNCS,apol,RPCG,WPSA-1,RPCS,WPSA-2,RHSA,THSA,WPSA-3,nHBAcc,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1
ClCc1ccccc1, -0.0520450882613659, 0.487956374883652, -90.0586013793945, 85.8221130371094, 64.6139297485352, -8.55652046203613, -18.4879741668701, 10.5229139328003, -31.991512298584, 0.241595938801765, 175.880706787109, 8.07244873046875, 0.339970588684082, -6.56748247146606, 0.0296228229999542, 29.0108890533447, 0.0, 0.0, 23.7761974334717, 19.1675510406494, 0.149595350027084, 61.5743980407715, 0.45163893699646, 30.4865856170654, 1.0, 355.229949951172, 3.7380542755127, 0.0, 0.512043654918671, 0.0, -0.253521978855133, 181.89323425293, 173.336715698242
OC=Nc1scc(n1)c1ccc(o1)N(=O)=O, , , , , , , , , , , , 13.5580348968506, , , , , , , , 26.821964263916, , , , , , , , 3.0, , 1.0, , , 
Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C, , , , , , , , , , , , 28.4305534362793, , , , , , , , 50.0694465637207, , , , , , , , 3.0, , 1.0, , , 
[Na+].[O-]S(=O)(=O)NC1CCCCC1, , , , , , , , , , , , 21.2124843597412, , , , , , , , 48.5675163269043, , , , , , , , 4.0, , 1.0, , , 
ClC=C(C)C, -0.0357677228748798, 0.632624745368958, -36.0826416015625, 62.1347465515137, 44.3398895263672, 92.1503067016602, -12.4260654449463, 7.77290153503418, -12.5354709625244, 0.178851336240768, 98.2173919677734, 8.07244873046875, 0.491586685180664, -4.31693935394287, 0.0223738569766283, 20.1989669799805, 0.0, 0.0, 35.2691802978516, 13.8875513076782, 0.290856301784515, 76.3538284301758, 7.43165969848633, 21.5862331390381, 1.0, 347.410003662109, 2.70038390159607, 0.0, 0.367375284433365, 0.0, -0.103861831128597, 127.629852294922, 219.780166625977
CN(C)C(=O)Cl, -0.0513228662312031, 0.533483326435089, -80.627815246582, 92.2016296386719, 43.4985046386719, 20.4485454559326, -15.6716413497925, 8.46884727478027, -24.620023727417, 0.301949977874756, 172.829437255859, 9.9172420501709, 0.448252946138382, -4.78539800643921, 0.0277345236390829, 24.1404895782471, 0.162258252501488, 49.5462036132812, 18.4081897735596, 13.3627576828003, 0.578370928764343, 49.7425498962402, 4.00157690048218, 28.1541347503662, 0.837741732597351, 255.80778503418, 2.58599638938904, 2.0, 0.466516643762589, 0.0, -0.264047026634216, 142.452728271484, 162.901260375977
OC1=NC(=O)N(/N=C/c2ccc(o2)N(=O)=O)C1, -0.0936994850635529, 0.474815011024475, -376.947509765625, 340.794830322266, 100.540634155273, -22.0387306213379, -40.9969787597656, 23.581356048584, -164.928436279297, 0.778894007205963, 717.742370605469, 13.9892416000366, 0.211434304714203, -17.9376888275146, 0.0538956969976425, 64.5783309936523, 0.283801198005676, 124.173492431641, 7.41837596893311, 26.490758895874, 0.209901332855225, 90.8978805541992, 0.752526998519897, 149.110305786133, 0.716198801994324, 313.363372802734, 10.3177127838135, 5.0, 0.525184988975525, 1.0, -0.86152172088623, 229.787796020508, 207.749069213867
ClCC(C)OC(C)CCl, -0.0666153207421303, 0.6102414727211, -107.918586730957, 168.967163085938, 48.2751731872559, 77.5959548950195, -23.4443511962891, 8.60499477386475, -37.9804725646973, 0.480107188224792, 276.8857421875, 15.8744840621948, 0.471962869167328, -8.25091934204102, 0.0244504306465387, 32.0493469238281, 0.0207965690642595, 7.31906843185425, 3.45432829856873, 23.7235164642334, 0.0953378081321716, 75.5840072631836, 0.197884202003479, 59.4656867980957, 0.979203402996063, 344.617279052734, 3.0284104347229, 1.0, 0.3897585272789, 0.0, -0.306642353534698, 137.170196533203, 214.766143798828
CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(C)Cl, -0.0687160789966583, 0.580912113189697, -597.857543945312, 828.710754394531, 283.217163085938, 133.030319213867, -56.4892234802246, 14.9408864974976, -491.478942871094, 1.0080817937851, 1426.56823730469, 47.7614860534668, 0.0980040282011032, -46.4379272460938, 0.0181747786700726, 71.4301071166992, 0.0, 0.0, 5.48124074935913, 83.0785140991211, 0.0347440913319588, 392.576995849609, 0.0, 681.255737304688, 1.0, 822.067016601562, 12.2824096679688, 0.0, 0.419087916612625, 0.0, -0.727261304855347, 344.518341064453, 477.548645019531
CC=C1CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23, -0.0612692721188068, 0.718658804893494, -432.090881347656, 1103.734375, 102.305610656738, 263.712097167969, -36.9467124938965, 24.2611255645752, -260.560272216797, 1.83033883571625, 1535.82531738281, 32.8717613220215, 0.153866082429886, -22.2796764373779, 0.0402325801551342, 61.207836151123, 0.218258932232857, 131.61491394043, 4.77630519866943, 52.9282379150391, 0.11800279468298, 261.329772949219, 0.0, 665.575988769531, 0.781741082668304, 471.406982421875, 14.6299896240234, 7.0, 0.281341165304184, 2.0, -0.716542601585388, 169.654891967773, 433.367004394531
CCOc1ccc(N=C(C)O)cc1N(=O)=O, -0.0561237037181854, 0.62650865316391, -250.804824829102, 420.709594726562, 103.002517700195, 132.872146606445, -29.4733829498291, 15.2924289703369, -131.710235595703, 0.801122188568115, 671.514404296875, 17.6104831695557, 0.272296249866486, -15.4779567718506, 0.0291200969368219, 44.765811920166, 0.121329806745052, 63.7163925170898, 8.76279735565186, 31.0095157623291, 0.17135551571846, 172.780364990234, 2.13418388366699, 220.935791015625, 0.878670215606689, 461.433959960938, 8.03082466125488, 2.0, 0.37349134683609, 1.0, -0.477586686611176, 196.139099121094, 329.01123046875
Cl.CCCCNN, , , , , , , , , , , , 13.3116912841797, , , , , , , , 20.0883083343506, , , , , , , , 2.0, , 2.0, , , 
O=NN1CCCC1, -0.0281396694481373, 0.738757371902466, -30.3128452301025, 85.7204437255859, 26.1094055175781, 150.96044921875, -8.8960132598877, 8.03723526000977, -9.58303642272949, 0.271148979663849, 116.03328704834, 10.3636560440063, 0.443878471851349, -2.8123664855957, 0.0254232008010149, 16.9332485198975, 0.0, 0.0, 4.44492197036743, 15.3763437271118, 0.122495785355568, 73.8337173461914, 2.75592517852783, 27.0994758605957, 1.0, 316.137817382812, 2.54087424278259, 1.0, 0.261242657899857, 0.0, -0.0958849042654037, 82.5886840820312, 233.549133300781
N=c1ccc2nc3c(C)cccn3c2[nH]1, -0.0327368304133415, 0.834090292453766, -94.8297119140625, 476.744567871094, 31.6874313354492, 292.012542724609, -14.3068571090698, 19.2227458953857, -41.4430847167969, 1.09088277816772, 571.574279785156, 25.1641407012939, 0.225942447781563, -6.25247383117676, 0.0439853258430958, 33.5296020507812, 0.103447951376438, 45.2094802856445, 0.512400686740875, 37.0958595275879, 0.143753379583359, 159.304611206055, 3.07835555076599, 208.349945068359, 0.89655202627182, 391.81689453125, 8.40084648132324, 4.0, 0.165909692645073, 3.0, -0.216988533735275, 72.5069122314453, 364.519439697266
CC(O)COC(C)(C)C, -0.0366283096373081, 0.848717212677002, -49.9131965637207, 280.019866943359, 19.9472255706787, 253.250228881836, -13.3003578186035, 11.8490924835205, -18.124324798584, 0.771156251430511, 329.933074951172, 19.4073123931885, 0.429684996604919, -4.82958459854126, 0.0326316207647324, 25.149450302124, 0.126552879810333, 45.9534912109375, 12.7386560440063, 24.5926876068115, 0.23135744035244, 111.906661987305, 3.21928524971008, 101.679946899414, 0.873447120189667, 317.163421630859, 4.30260610580444, 2.0, 0.151282802224159, 1.0, -0.137457653880119, 54.9333419799805, 308.183563232422
CCN(N)C=O, -0.0611630491912365, 0.702448725700378, -72.0189590454102, 170.019836425781, 28.4128036499023, 125.118377685547, -18.9001502990723, 15.9609899520874, -22.2547626495361, 0.550203680992126, 242.038787841797, 9.70365619659424, 0.361595064401627, -5.84038352966309, 0.0516515895724297, 34.861141204834, 0.246747866272926, 76.2481918334961, 15.5702991485596, 13.6163444519043, 0.258777588605881, 67.0759506225586, 3.70288395881653, 52.5382614135742, 0.753252148628235, 232.764358520508, 4.9321460723877, 3.0, 0.297551304101944, 1.0, -0.233061596751213, 91.9470901489258, 217.065460205078
O=C1N(SC(Cl)(Cl)C(Cl)Cl)C(=O)C2CC=CCC12, -0.09075578302145, 0.383172810077667, -453.858459472656, 281.936676025391, 162.625869750977, -119.973968505859, -46.600154876709, 10.9871053695679, -233.041625976562, 0.549083709716797, 735.795166015625, 17.6948623657227, 0.194431900978088, -23.9276695251465, 0.0213978551328182, 57.5872611999512, 0.144037470221519, 73.9585723876953, 4.73984336853027, 37.9251365661621, 0.188113421201706, 101.023124694824, 0.0, 144.765365600586, 0.855962514877319, 439.509033203125, 5.6415228843689, 3.0, 0.616827189922333, 0.0, -0.883908689022064, 316.720794677734, 196.746826171875
Nc1ccc2ccccc2c1, -0.0329840555787086, 0.613796591758728, -101.120155334473, 160.711196899414, 53.8623428344727, 84.9951019287109, -12.3179559707642, 17.5518207550049, -37.7635078430176, 0.430339843034744, 261.831359863281, 9.17886257171631, 0.431352555751801, -4.60016298294067, 0.0469988882541656, 29.8697776794434, 0.0532341524958611, 19.8803901672363, 8.57545757293701, 24.7011375427246, 0.177004963159561, 85.6039199829102, 5.31753730773926, 60.0178909301758, 0.946765840053558, 353.571441650391, 6.55475950241089, 1.0, 0.38620337843895, 1.0, -0.270771622657776, 144.228363037109, 229.22346496582
CC(=NNC(=O)c1ccncc1)O, -0.0962453559041023, 0.620594263076782, -194.059051513672, 317.422515869141, 61.9889602661133, 97.4903793334961, -38.9031715393066, 19.1727447509766, -78.4402770996094, 0.785294413566589, 511.481567382812, 12.7768630981445, 0.274479508399963, -15.7249841690063, 0.0474328361451626, 58.0759162902832, 0.365398794412613, 147.697219848633, 13.7967672348022, 24.9851379394531, 0.198022246360779, 101.395378112793, 1.40742230415344, 128.304809570312, 0.634601235389709, 256.511077880859, 7.74978256225586, 5.0, 0.37940576672554, 2.0, -0.48009666800499, 153.358963012695, 250.849334716797
c1ccc2ccoc2c1, -0.0351893790066242, 0.663358628749847, -63.141242980957, 124.421112060547, 36.4520378112793, 107.510108947754, -11.5794725418091, 12.1408348083496, -20.7773571014404, 0.378108888864517, 187.562347412109, 10.6616563796997, 0.604933142662048, -3.81035947799683, 0.036895327270031, 23.7203063964844, 0.0720060244202614, 23.6944160461426, 14.3335371017456, 20.216344833374, 0.138233885169029, 71.8294830322266, 0.908579349517822, 40.9422073364258, 0.927993953227997, 305.367156982422, 3.99508213996887, 0.0, 0.33664134144783, 0.0, -0.191882759332657, 110.775733947754, 218.285842895508
COc1cc2OC3OC=CC3c2c2oc3cccc(O)c3c(=O)c12, -0.0724948048591614, 0.67058801651001, -394.705535888672, 803.506896972656, 106.633560180664, 194.113525390625, -41.2462196350098, 29.6602745056152, -224.5693359375, 1.41225242614746, 1198.21240234375, 21.7404842376709, 0.170732736587524, -23.4672069549561, 0.0521312206983566, 70.906494140625, 0.266828656196594, 151.813262939453, 4.79420232772827, 44.4935150146484, 0.103427432477474, 217.075256347656, 2.2468421459198, 457.158569335938, 0.733171343803406, 417.140869140625, 16.8753356933594, 2.0, 0.32941198348999, 1.0, -0.693738758563995, 187.420303344727, 381.533813476562
CC=NN(C)C=O, -0.050326231867075, 0.776855051517487, -49.2865371704102, 171.585754394531, 25.0610542297363, 185.561798095703, -16.865550994873, 19.139232635498, -16.5171241760254, 0.512006044387817, 220.872283935547, 11.6836557388306, 0.428994536399841, -5.65205907821655, 0.0571108162403107, 36.0047836303711, 0.314433395862579, 105.374328613281, 19.8042068481445, 15.3763437271118, 0.316717892885208, 87.2473526000977, 14.0142135620117, 57.5025825500488, 0.685566604137421, 229.750137329102, 6.4140248298645, 3.0, 0.223144963383675, 0.0, -0.147069349884987, 74.7813339233398, 260.343139648438
CCN(CC)C(=S)SCC(=C)Cl, -0.0361659824848175, 0.558607459068298, -143.340942382812, 181.406143188477, 91.9689865112305, 53.5045967102051, -16.5085315704346, 9.16942405700684, -65.4302291870117, 0.397414565086365, 324.7470703125, 21.1248989105225, 0.370579421520233, -7.53557968139648, 0.020087867975235, 25.6779556274414, 0.0, 0.0, 0.0, 32.4951019287109, 0.136465519666672, 116.391998291016, 0.0514998771250248, 82.8056945800781, 1.0, 456.465759277344, 4.18552827835083, 1.0, 0.441392540931702, 0.0, -0.314023435115814, 201.480575561523, 254.985168457031
Cl.Cl.C=CCNNCC=C, , , , , , , , , , , , 16.1448974609375, , , , , , , , 26.4551029205322, , , , , , , , 2.0, , 2.0, , , 
Cl.Cl.Nc1ccc(C)c(N)c1, , , , , , , , , , , , 12.6384840011597, , , , , , , , 26.8815155029297, , , , , , , , 2.0, , 2.0, , , 
ClC(Cl)C(Cl)Cl, -0.122457474470139, 0.132059663534164, -135.881637573242, 20.6747875213623, 66.7914505004883, -204.137542724609, -33.9704093933105, 3.00521731376648, -37.6943511962891, 0.0745290517807007, 156.556427001953, 3.86641407012939, 0.25, -9.42358779907227, 0.0108332904055715, 36.9756278991699, 0.0, 0.0, 14.4848365783691, 13.5735864639282, 0.354643374681473, 10.1625137329102, 0.0, 5.73530578613281, 1.0, 277.40576171875, 0.83366459608078, 0.0, 0.867940366268158, 0.0, -0.489829897880554, 240.771667480469, 36.6341133117676
Cl.Cl.Nc1ccc(cc1)Cc1ccc(N)cc1, , , , , , , , , , , , 17.0113124847412, , , , , , , , 40.1086883544922, , , , , , , , 2.0, , 2.0, , , 
NN=C(O)c1cccnc1, -0.0748975649476051, 0.650054514408112, -123.10782623291, 228.683609008789, 35.7891006469727, 95.9741363525391, -23.9520626068115, 22.597770690918, -39.3695869445801, 0.715088546276093, 351.791442871094, 8.31244945526123, 0.312163054943085, -7.65981149673462, 0.0706627294421196, 46.5498313903809, 0.277224600315094, 88.65576171875, 8.55222797393799, 19.3295516967773, 0.199549213051796, 66.4813995361328, 4.70137596130371, 73.1324615478516, 0.722775399684906, 231.141830444336, 7.22671270370483, 4.0, 0.349945515394211, 2.0, -0.38495546579361, 111.911727905273, 207.885864257812
ClCOCCl, -0.089259959757328, 0.476280242204666, -104.007553100586, 94.5863571166992, 53.3348731994629, -15.1389665603638, -28.4847793579102, 16.0421562194824, -33.1910514831543, 0.296396017074585, 198.593902587891, 7.12882804870605, 0.542313277721405, -9.09010696411133, 0.0502697341144085, 44.5269355773926, 0.0752305239439011, 24.007682800293, 13.0196857452393, 11.3491716384888, 0.240013495087624, 48.5037002563477, 0.996349334716797, 30.1845455169678, 0.924769461154938, 295.113891601562, 5.11939811706543, 1.0, 0.523719727993011, 0.0, -0.325918287038803, 167.130264282227, 151.991302490234
O=Nc1ccc(cc1)Nc1ccccc1, -0.0336453281342983, 0.507150113582611, -194.774566650391, 200.426010131836, 106.544357299805, 6.64889430999756, -15.6434535980225, 15.7261877059937, -90.5607757568359, 0.431068390607834, 395.200561523438, 12.55006980896, 0.30444672703743, -7.27345132827759, 0.0338232666254044, 31.3696403503418, 0.0117821954190731, 5.47815227508545, 1.6678055524826, 30.7899303436279, 0.157541796565056, 109.635772705078, 2.20609831809998, 93.1884231567383, 0.988217830657959, 459.473602294922, 7.31191825866699, 1.0, 0.492849916219711, 1.0, -0.418913513422012, 229.151428222656, 235.800323486328
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O, -0.0640595480799675, 0.631413519382477, -338.930999755859, 580.611633300781, 123.520935058594, 152.149505615234, -37.0838203430176, 19.6570911407471, -196.205810546875, 1.00296354293823, 919.542602539062, 30.1849327087402, 0.206293284893036, -21.4676761627197, 0.0339561700820923, 56.740909576416, 0.284845799207687, 164.896102905273, 5.62237358093262, 42.7570686340332, 0.182953238487244, 211.599685668945, 1.61677074432373, 336.11376953125, 0.715154230594635, 413.999938964844, 11.379412651062, 5.0, 0.368586510419846, 1.0, -0.585478186607361, 213.373260498047, 365.522766113281
OC(=NCO)C=C, -0.109663031995296, 0.585709273815155, -138.822738647461, 196.262588500977, 40.8263816833496, 53.8115730285645, -34.4253273010254, 20.0933418273926, -43.5791206359863, 0.625200986862183, 335.085327148438, 8.97244930267334, 0.350320219993591, -10.8067712783813, 0.064008004963398, 54.518669128418, 0.443096369504929, 139.096450805664, 14.1370153427124, 14.4115514755249, 0.205584391951561, 57.7188682556152, 3.6383581161499, 61.6105918884277, 0.556903600692749, 174.822723388672, 6.30768489837646, 3.0, 0.414290726184845, 2.0, -0.442224472761154, 130.053802490234, 183.865371704102
CC(=NN)O, -0.103659264743328, 0.602232575416565, -95.7221145629883, 144.926345825195, 40.2788047790527, 65.064338684082, -32.9861640930176, 19.4080009460449, -30.4604263305664, 0.455432087182999, 240.648452758789, 5.89924192428589, 0.45930016040802, -10.4967660903931, 0.060989785939455, 52.3941650390625, 0.346602469682693, 110.294876098633, 23.0868129730225, 10.5227575302124, 0.289791762828827, 60.9833984375, 6.87236404418945, 46.1180572509766, 0.653397500514984, 207.922348022461, 6.17596006393433, 3.0, 0.397767424583435, 2.0, -0.300807446241379, 126.576446533203, 191.640777587891
CCCCCC(=N)O, -0.0680293366312981, 0.766988933086395, -70.5462493896484, 232.212997436523, 29.5179786682129, 190.054565429688, -24.2131481170654, 16.1607437133789, -25.1089744567871, 0.652426362037659, 302.759246826172, 14.21169090271, 0.409587323665619, -8.61799621582031, 0.0454052723944187, 40.3738899230957, 0.269802749156952, 96.0287780761719, 17.7884883880615, 21.1303081512451, 0.257579475641251, 97.1626129150391, 5.79505491256714, 82.6497497558594, 0.730197250843048, 259.893402099609, 5.75196695327759, 2.0, 0.233011052012444, 2.0, -0.198206961154938, 82.9337997436523, 272.988372802734
Cl.Cl.Clc1cc(ccc1N)c1ccc(N)c(Cl)c1, , , , , , , , , , , , 13.4784841537476, , , , , , , , 40.0415153503418, , , , , , , , 2.0, , 2.0, , , 
N=c1scc([nH]1)c1ccc(o1)N(=O)=O, , , , , , , , , , , , 13.7644491195679, , , , , , , , 25.5935516357422, , , , , , , , 2.0, , 2.0, , , 
N1CC1, -0.0287311039865017, 0.908374905586243, -5.91993761062622, 58.6905136108398, 3.88994979858398, 168.288284301758, -5.91993761062622, 9.57075214385986, -1.21978116035461, 0.284841388463974, 64.6104507446289, 6.12603521347046, 1.0, -1.21978116035461, 0.0464495196938515, 15.4906892776489, 0.0916250795125961, 18.8790092468262, 18.8790092468262, 7.95396518707275, 0.389146417379379, 38.5651245117188, 12.6203775405884, 12.0929622650146, 0.908374905586243, 187.167282104492, 1.97201800346375, 1.0, 0.0916250795125961, 1.0, -0.0287311039865017, 18.8790092468262, 187.167282104492
CN(C)N=C(O)CCC(=O)O, -0.0878439247608185, 0.694865763187408, -147.653427124023, 336.243194580078, 40.5517044067383, 142.077270507812, -32.0236473083496, 16.6415328979492, -53.8273010253906, 0.922347187995911, 483.896636962891, 16.0564842224121, 0.261501520872116, -11.6742744445801, 0.0456493087112904, 48.6651802062988, 0.364187568426132, 132.765182495117, 8.90693092346191, 23.167516708374, 0.195351764559746, 92.3462142944336, 1.17341792583466, 122.578018188477, 0.635812401771545, 231.786483764648, 6.06669807434082, 5.0, 0.305134236812592, 2.0, -0.405027449131012, 111.237190246582, 253.314468383789
Cl.COC(=O)C1=CCCN(C)C1, , , , , , , , , , , , 20.5788974761963, , , , , , , , 28.2991027832031, , , , , , , , 3.0, , 0.0, , , 
OCCn1c(C)ncc1N(=O)=O, -0.0659486204385757, 0.684131741523743, -152.6240234375, 330.564819335938, 47.3087577819824, 142.52018737793, -25.5225143432617, 18.0593662261963, -59.0664253234863, 0.854159295558929, 483.188842773438, 18.1076908111572, 0.315897226333618, -9.87736797332764, 0.046664297580719, 43.5818786621094, 0.18284609913826, 70.7625503540039, 10.0129861831665, 24.9343090057373, 0.168025285005569, 102.46492767334, 4.6686315536499, 127.930587768555, 0.817153871059418, 316.243499755859, 6.98908376693726, 3.0, 0.31586828827858, 2.0, -0.394371151924133, 122.242935180664, 264.763122558594
O.O.O.[Mo], , , , , , , , , , , , 0.811241984367371, , , , , , , , 19.2067584991455, , , , , , , , 3.0, , 3.0, , , 
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O, -0.0674693807959557, 0.590456426143646, -222.427017211914, 320.682464599609, 80.4330444335938, 80.1745376586914, -29.9001865386963, 20.9217052459717, -98.5722579956055, 0.723615825176239, 543.109497070312, 11.0948629379272, 0.246772617101669, -13.250768661499, 0.0472095534205437, 50.821891784668, 0.195233911275864, 86.5211791992188, 4.69516229629517, 33.3451385498047, 0.158551320433617, 115.963729858398, 1.2515424489975, 142.115814208984, 0.804766058921814, 356.645568847656, 9.271803855896, 3.0, 0.409543603658676, 1.0, -0.501903653144836, 181.496109008789, 261.670654296875
O=N(=O)c1ccc(o1)c1cnc2ccccn12, -0.0546002462506294, 0.521876394748688, -278.121215820312, 303.571868896484, 109.043678283691, 20.8946590423584, -26.0750255584717, 18.9072380065918, -132.820236206055, 0.635669529438019, 581.693054199219, 14.1244487762451, 0.244399026036263, -12.4524526596069, 0.0395911335945129, 44.9822616577148, 0.108563013374805, 51.8456153869629, 0.518266439437866, 29.7335510253906, 0.193092212080956, 119.022178649902, 1.48775994777679, 144.974517822266, 0.891436994075775, 425.716796875, 9.02938556671143, 2.0, 0.478123635053635, 0.0, -0.582376658916473, 228.333877563477, 249.228530883789
O=C1C=CC(=O)C=C1, -0.0858154371380806, 0.543822526931763, -95.0280685424805, 113.285751342773, 51.0818824768066, 29.3287792205811, -28.7165279388428, 20.0784168243408, -31.7993640899658, 0.338539034128189, 208.313827514648, 6.28882789611816, 0.465003460645676, -9.60944843292236, 0.060001615434885, 48.7949447631836, 0.290208756923676, 97.1129302978516, 22.5789241790771, 14.8311719894409, 0.286902904510498, 60.8962097167969, 10.2046852111816, 37.9089546203613, 0.709791243076324, 237.518341064453, 6.7188663482666, 2.0, 0.456177473068237, 0.0, -0.283978462219238, 152.651245117188, 181.980026245117
Nc1ccc(N)c(c1)N(=O)=O, -0.0693903937935829, 0.528447449207306, -152.862091064453, 171.305557250977, 54.7499504089355, 19.3865146636963, -23.6442832946777, 17.1074447631836, -52.086669921875, 0.502741396427155, 324.167663574219, 7.58844900131226, 0.317841172218323, -8.05662155151367, 0.0502063147723675, 40.7517280578613, 0.114527620375156, 39.024471282959, 6.19711112976074, 20.1315517425537, 0.152903541922569, 61.3557662963867, 0.855932593345642, 58.371150970459, 0.885472357273102, 301.718414306641, 5.82923984527588, 2.0, 0.471552580595016, 2.0, -0.448614180088043, 160.678192138672, 180.064697265625
ClCC(C)Cl, -0.0725647211074829, 0.557171702384949, -55.4643249511719, 69.7858657836914, 47.8030891418457, 37.5683097839355, -23.841625213623, 8.34721660614014, -18.2231750488281, 0.212401285767555, 125.250190734863, 7.39924192428589, 0.449470728635788, -7.83332538604736, 0.0254057105630636, 32.1888427734375, 0.0, 0.0, 31.5396366119385, 13.64075756073, 0.199925646185875, 60.146411895752, 2.70986580848694, 22.9286136627197, 1.0, 328.556701660156, 2.74253368377686, 0.0, 0.442828267812729, 0.0, -0.168812036514282, 145.494186401367, 183.0625
c1ccccc1, -0.0218861792236567, 0.645614743232727, -33.9809150695801, 61.9060173034668, 23.7303104400635, 75.361442565918, -5.66348600387573, 10.3176698684692, -8.79324054718018, 0.239231839776039, 95.8869323730469, 6.559241771698, 0.16666667163372, -1.46554017066956, 0.0398719720542431, 15.9811553955078, 0.0, 0.0, 2.26430296897888, 14.5607576370239, 0.16666667163372, 43.2315902709961, 5.38303184509277, 16.0194187164307, 1.0, 258.769989013672, 2.66990303993225, 0.0, 0.354385256767273, 0.0, -0.13131707906723, 91.7042694091797, 167.065704345703
Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1, -0.0457586608827114, 0.712468028068542, -176.898773193359, 438.332885742188, 62.2107925415039, 197.657516479492, -21.2844829559326, 24.7891960144043, -82.2838516235352, 0.942354381084442, 615.231689453125, 17.3052768707275, 0.210286468267441, -9.90040397644043, 0.0532933063805103, 46.0736808776855, 0.167794317007065, 78.048942565918, 6.89330720901489, 32.1947212219238, 0.143205851316452, 154.150497436523, 5.55351591110229, 203.889022827148, 0.832205712795258, 387.097595214844, 11.5306091308594, 5.0, 0.287531971931458, 2.0, -0.380307644605637, 133.744506835938, 331.402038574219
N=N[N][C@H]1C[C@@H](OC1CO)n1cc(C)c(O)nc1=O, -0.0928352847695351, 0.639753580093384, -451.063079833984, 801.032958984375, 109.777015686035, 154.2939453125, -51.2470626831055, 31.0464534759521, -248.996459960938, 1.45109045505524, 1252.09594726562, 25.1917266845703, 0.17326432466507, -28.2894725799561, 0.0562413968145847, 82.2935180664062, 0.36345711350441, 200.636093139648, 5.16628694534302, 38.3102722167969, 0.122939802706242, 194.950576782227, 0.556745886802673, 442.187286376953, 0.636542916297913, 351.385284423828, 17.1383056640625, 9.0, 0.360246390104294, 4.0, -0.817111611366272, 198.863708496094, 353.157653808594
Clc1ccc(Oc2ccc(cc2)N(=O)=O)c(Cl)c1, -0.0651031211018562, 0.397723585367203, -367.298370361328, 242.551803588867, 221.203170776367, -123.966178894043, -39.454776763916, 17.3468894958496, -222.595687866211, 0.400227338075638, 609.850158691406, 11.6644487380981, 0.305923640727997, -23.9109783172607, 0.0286235734820366, 56.8016662597656, 0.0384865365922451, 23.3241901397705, 7.13542079925537, 33.6535491943359, 0.125786408782005, 146.075317382812, 0.78325092792511, 146.994903564453, 0.961513459682465, 582.710876464844, 10.5128231048584, 0.0, 0.602276384830475, 0.0, -0.606067836284637, 365.000610351562, 241.034439086914
ClC(Cl)C(Cl)(Cl)Cl, -0.109503611922264, 0.111932553350925, -189.068618774414, 23.830322265625, 106.583801269531, -268.880828857422, -37.9359588623047, 5.35174560546875, -65.5001220703125, 0.0687871426343918, 212.898941040039, 3.19320702552795, 0.225695297122002, -13.142370223999, 0.0154480198398232, 43.2877044677734, 0.0423932075500488, 14.6865205764771, 15.7917985916138, 15.0867929458618, 0.500237584114075, 13.4338865280151, 0.283172369003296, 8.25567436218262, 0.957606792449951, 331.749176025391, 1.85403561592102, 0.0, 0.888067424297333, 0.0, -0.54575389623642, 307.658264160156, 38.7774314880371
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl, -0.0834420323371887, 0.374031871557236, -336.441009521484, 201.03205871582, 127.705780029297, -113.794120788574, -37.6889495849609, 13.4224824905396, -151.963073730469, 0.445078015327454, 537.473083496094, 11.8088283538818, 0.229636758565903, -17.0232791900635, 0.0297169126570225, 51.1114349365234, 0.197832763195038, 89.3567504882812, 7.43574571609497, 30.6511726379395, 0.277622014284134, 76.3074493408203, 0.0, 90.8018035888672, 0.802167236804962, 362.321472167969, 6.06264352798462, 3.0, 0.625968098640442, 0.0, -0.744868755340576, 282.736175537109, 168.94206237793
ClCC(Cl)(Cl)Cl, -0.110002584755421, 0.145028159022331, -121.886199951172, 20.6754550933838, 66.4524536132812, -197.926300048828, -30.6677894592285, 2.34681296348572, -33.980842590332, 0.074160985648632, 142.561660766602, 3.86641407012939, 0.326859712600708, -8.54992008209229, 0.00841780472546816, 33.0146026611328, 0.0, 0.0, 20.7014980316162, 13.5735864639282, 0.558782637119293, 11.272274017334, 0.0, 5.76414203643799, 1.0, 278.791534423828, 0.654271602630615, 0.0, 0.854971826076508, 0.0, -0.437194764614105, 238.358917236328, 40.4326248168945
ClCCN(CCCl)c1ccc(cc1)CC(=O)Oc1ccc2c(CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)OC(=O)Cc2ccc(cc2)N(CCCl)CCCl)c1, -0.0534659139811993, 0.622413694858551, -1502.34460449219, 2476.46655273438, 532.6650390625, 290.789672851562, -63.5032501220703, 36.9905433654785, -1784.38488769531, 2.08503556251526, 3978.81103515625, 61.6755218505859, 0.0929680615663528, -75.424934387207, 0.0311438087373972, 100.493797302246, 0.0663115233182907, 78.7604141235352, 0.0794287472963333, 118.720474243164, 0.0808625519275665, 878.045654296875, 0.394167840480804, 2941.38208007812, 0.933688461780548, 1108.97302246094, 43.9349060058594, 5.0, 0.377586305141449, 0.0, -1.26488363742828, 448.471862792969, 739.261535644531
Cl.Cl.Cc1cc(ccc1N)c1ccc(N)c(C)c1, , , , , , , , , , , , 19.1977252960205, , , , , , , , 43.2022743225098, , , , , , , , 2.0, , 2.0, , , 
OCC1O[C@H](O)C(N=C(O)N(C)N=O)[C@@H](O)[C@@H]1O, -0.13204899430275, 0.572001397609711, -608.947448730469, 813.831726074219, 121.231842041016, 76.6404876708984, -70.2784652709961, 37.5679626464844, -324.091033935547, 1.5291405916214, 1422.77917480469, 21.2521057128906, 0.147000581026077, -37.403263092041, 0.0705879330635071, 107.84642791748, 0.578842520713806, 308.068725585938, 2.83001279830933, 32.9958953857422, 0.088468462228775, 162.021057128906, 1.00159704685211, 433.133514404297, 0.421157449483871, 224.146347045898, 19.9942359924316, 8.0, 0.427998572587967, 5.0, -1.14417552947998, 227.787307739258, 304.427795410156
CC(=O)O.N=c1[nH]c(C)c2c(c1)[nH]c1ccccc21, , , , , , , , , , , , 20.4293117523193, , , , , , , , 40.2126884460449, , , , , , , , 5.0, , 3.0, , , 
O=NOCC(C)C, -0.039111502468586, 0.690725803375244, -46.7890014648438, 104.49747467041, 31.3684864044189, 121.482696533203, -12.4560251235962, 8.92040061950684, -14.9011144638062, 0.328118592500687, 151.286483764648, 11.3928632736206, 0.455862015485764, -3.96692895889282, 0.0280097611248493, 21.3764247894287, 0.0514180473983288, 16.3753471374512, 7.46489906311035, 15.7451372146606, 0.215010657906532, 70.0576553344727, 6.09828090667725, 33.2798042297363, 0.94858193397522, 302.099365234375, 2.84092211723328, 0.0, 0.309274196624756, 0.0, -0.146915912628174, 98.4960098266602, 219.978698730469
C1COC1=O, -0.0798606649041176, 0.719300270080566, -52.9073448181152, 135.576446533203, 29.5686740875244, 142.352188110352, -25.9195728302002, 22.5687866210938, -17.1716060638428, 0.41772386431694, 188.483779907227, 7.24682807922363, 0.542436063289642, -8.41245555877686, 0.069536566734314, 48.4883575439453, 0.426141023635864, 138.308319091797, 18.8310680389404, 9.55117225646973, 0.454169511795044, 75.7704925537109, 21.4388103485107, 44.0026817321777, 0.573858976364136, 186.251647949219, 7.32492399215698, 2.0, 0.280699729919434, 0.0, -0.16301254928112, 91.103889465332, 233.456069946289
N=c1ccc2nc3ccccn3c2[nH]1, -0.0342537388205528, 0.841251969337463, -89.1369857788086, 472.362731933594, 31.5055694580078, 304.049713134766, -15.2597503662109, 21.5963172912598, -39.709774017334, 1.06031811237335, 561.499755859375, 22.977725982666, 0.234623789787292, -6.7980899810791, 0.0484775044023991, 36.8560676574707, 0.112721316516399, 50.2163963317871, 2.14908504486084, 34.0022735595703, 0.149167090654373, 166.957153320312, 5.70879507064819, 210.433609008789, 0.88727867603302, 395.275146484375, 9.6209774017334, 4.0, 0.158748045563698, 3.0, -0.200086817145348, 70.7209167480469, 374.770629882812
Clc1ccc(cc1)C(C(Cl)Cl)c1ccc(Cl)cc1, -0.0703846365213394, 0.365730047225952, -350.968078613281, 202.373733520508, 196.406921386719, -149.434234619141, -39.1669006347656, 13.1680955886841, -195.303024291992, 0.363674461841583, 553.341796875, 12.6120700836182, 0.145009070634842, -21.7951831817627, 0.0236636456102133, 52.3349952697754, 0.0, 0.0, 8.28996753692627, 40.0279312133789, 0.171152427792549, 113.251335144043, 0.0, 112.614807128906, 1.0, 556.469482421875, 7.32764339447021, 0.0, 0.634269952774048, 0.0, -0.630704998970032, 352.951843261719, 203.517608642578
ClCCN(CCCl)c1ccc(cc1)C[C@H](N)C(=O)O, -0.075014740228653, 0.612244486808777, -429.156829833984, 677.614868164062, 150.047149658203, 139.646438598633, -46.663948059082, 27.7982959747314, -266.962890625, 1.08930134773254, 1106.77172851562, 22.795726776123, 0.185648679733276, -29.0279502868652, 0.0446872152388096, 74.4622421264648, 0.169614017009735, 105.510726928711, 4.42527198791504, 43.046272277832, 0.155233219265938, 236.916137695312, 0.673698782920837, 421.519622802734, 0.830385982990265, 516.552978515625, 17.2923126220703, 4.0, 0.387755513191223, 2.0, -0.689892053604126, 241.208648681641, 380.855072021484
CC1CO1, -0.0633468180894852, 0.801508128643036, -18.3270015716553, 74.0042343139648, 10.1059865951538, 136.065170288086, -14.2936382293701, 8.18961048126221, -4.13532257080078, 0.327973395586014, 92.3312377929688, 8.47524166107178, 0.910916030406952, -3.22523045539856, 0.036294873803854, 22.483247756958, 0.166853815317154, 37.6490592956543, 34.2951316833496, 10.0827579498291, 0.192297324538231, 40.8078651428223, 0.507989287376404, 16.6983890533447, 0.833146154880524, 187.991928100586, 1.8479118347168, 1.0, 0.198491886258125, 0.0, -0.0812219530344009, 44.7879028320312, 180.853073120117
Cl.Cl.NNCc1ccccc1, , , , , , , , , , , , 12.6384840011597, , , , , , , , 26.8815155029297, , , , , , , , 2.0, , 2.0, , , 
Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl, , , , , , , , , , , , 9.88482761383057, , , , , , , , 34.1111717224121, , , , , , , , 0.0, , 0.0, , , 
CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O, , , , , , , , , , , , 47.2186584472656, , , , , , , , 88.5073394775391, , , , , , , , 8.0, , 4.0, , , 
Oc1ncc(F)c(O)n1, -0.134541049599648, 0.483699172735214, -214.424468994141, 200.884719848633, 55.8281288146973, -10.7204885482788, -44.2415084838867, 29.8406391143799, -70.5097961425781, 0.610902309417725, 415.309204101562, 7.12262105941772, 0.271101921796799, -14.548059463501, 0.0907471552491188, 74.082145690918, 0.785208404064178, 258.202270507812, 10.0291566848755, 13.4013786315918, 0.2115718126297, 52.3028793334961, 4.34483242034912, 66.0574798583984, 0.214791625738144, 70.6305313110352, 9.81258106231689, 2.0, 0.516300797462463, 2.0, -0.652077555656433, 169.776641845703, 159.05615234375
OC(=N)OC=C, -0.0952648594975471, 0.592298567295074, -114.760925292969, 166.721832275391, 36.7472991943359, 55.4200096130371, -28.6005458831787, 19.6670379638672, -34.4536819458008, 0.55532968044281, 281.482757568359, 7.38203477859497, 0.34726619720459, -8.5864953994751, 0.0655084550380707, 48.2675857543945, 0.411777257919312, 123.624328613281, 12.5401992797852, 11.317964553833, 0.298696279525757, 53.385570526123, 3.21260952949524, 50.0534591674805, 0.588222742080688, 176.597045898438, 5.90446519851685, 3.0, 0.407701432704926, 2.0, -0.382254332304001, 122.400680541992, 177.820693969727
Clc1ccc(C)c(N)c1, -0.062906950712204, 0.542524516582489, -97.0157928466797, 115.051956176758, 54.314826965332, 29.3052024841309, -21.6757392883301, 11.5131778717041, -33.4285659790039, 0.333901762962341, 212.067749023438, 8.50565624237061, 0.490968286991119, -7.46877193450928, 0.0334133431315422, 33.1889190673828, 0.0997508764266968, 34.3709869384766, 16.8750648498535, 20.9343433380127, 0.201653018593788, 64.412467956543, 3.31004548072815, 39.643253326416, 0.900249123573303, 310.197296142578, 3.96707606315613, 1.0, 0.457475483417511, 1.0, -0.281557530164719, 157.631546020508, 186.936737060547
C=CCOCC1CO1, -0.0584193468093872, 0.754981935024261, -82.803352355957, 255.144607543945, 33.7497024536133, 189.267181396484, -21.6816654205322, 17.069694519043, -30.7315063476562, 0.687464833259583, 337.947967529297, 14.7640695571899, 0.410623252391815, -8.04689884185791, 0.0459927953779697, 38.7513580322266, 0.130370736122131, 48.3855895996094, 4.61916303634644, 18.8319301605225, 0.115014210343361, 103.994026184082, 0.217022508382797, 94.6939697265625, 0.869629263877869, 322.752838134766, 6.33521938323975, 2.0, 0.245018064975739, 0.0, -0.223106399178505, 90.9356155395508, 280.202819824219
c1ccc2c(c1)[nH]c1ccccc21, -0.0229362268000841, 0.668506443500519, -83.9805603027344, 169.359390258789, 44.5371322631836, 123.529319763184, -8.4070873260498, 15.6821031570435, -30.7823905944824, 0.462046504020691, 253.339950561523, 10.4988632202148, 0.372646331787109, -3.08154940605164, 0.042783934623003, 24.0891895294189, 0.0245074108242989, 8.98299121856689, 3.34747886657715, 28.2211360931396, 0.193317487835884, 89.8157958984375, 4.27230215072632, 62.0773048400879, 0.975492596626282, 357.558868408203, 5.74814701080322, 1.0, 0.331493556499481, 1.0, -0.229115888476372, 121.50626373291, 245.035583496094
ClCCl, -0.0843503773212433, 0.433605581521988, -55.0355644226074, 42.1327056884766, 60.2797927856445, -43.3199462890625, -27.5177822113037, 14.4974765777588, -17.9543552398682, 0.129149556159973, 97.1682662963867, 3.0264139175415, 0.5, -8.97717761993408, 0.0444391779601574, 42.0152587890625, 0.0, 0.0, 41.0836524963379, 7.45358610153198, 0.500762104988098, 46.1474456787109, 26.646110534668, 13.7450313568115, 1.0, 326.231872558594, 4.7295389175415, 0.0, 0.56639438867569, 0.0, -0.168700754642487, 184.775909423828, 141.455963134766
O=C[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(C)O, -0.0632235109806061, 0.745864570140839, -607.337829589844, 1782.48156738281, 128.214340209961, 349.270233154297, -44.9070243835449, 27.9928874969482, -431.385986328125, 2.50951266288757, 2389.8193359375, 46.4598655700684, 0.103633172810078, -31.8970069885254, 0.0394105091691017, 72.8999099731445, 0.238062739372253, 169.093566894531, 3.38815569877625, 70.3461303710938, 0.0652237832546234, 376.297485351562, 0.396793037652969, 1266.07873535156, 0.761937260627747, 541.196350097656, 19.8830661773682, 10.0, 0.254135459661484, 6.0, -0.85505622625351, 180.509857177734, 529.780090332031
ClCCCl, -0.105217486619949, 0.386983245611191, -50.2236061096191, 31.7049961090088, 34.9182357788086, -53.9464454650879, -25.1118030548096, 4.83842754364014, -11.9866514205933, 0.13284270465374, 81.9286041259766, 5.21282815933228, 0.5, -5.99332571029663, 0.0202728249132633, 29.950231552124, 0.0, 0.0, 36.5765151977539, 10.5471715927124, 0.198054999113083, 22.0430717468262, 0.336342394351959, 7.56689453125, 1.0, 238.665679931641, 1.15476655960083, 0.0, 0.613016784191132, 0.0, -0.210434973239899, 146.306060791016, 92.359619140625
ClCC(Br)CBr, -0.102297678589821, 0.311561644077301, -91.7863159179688, 41.5390815734863, 60.5881423950195, -111.804832458496, -30.3477916717529, 4.68496465682983, -27.2294731140137, 0.140021786093712, 133.325393676758, 8.46603488922119, 0.3819200694561, -9.00302314758301, 0.0157922860234976, 35.0327568054199, 0.0, 0.0, 22.9728851318359, 16.8939647674561, 0.173232227563858, 27.4199466705322, 0.0, 12.3230495452881, 1.0, 296.661590576172, 1.38984894752502, 0.0, 0.688438355922699, 0.0, -0.309397369623184, 204.233200073242, 92.4283752441406
OC(=N)N/N=C\c1ccc(o1)N(=O)=O, , , , , , , , , , , , 10.3912420272827, , , , , , , , 22.168758392334, , , , , , , , 4.0, , 3.0, , , 
OC1=NC(=O)CN(C1)CC(C)N1CC(=NC(=O)C1)O, -0.122639313340187, 0.554809391498566, -481.063079833984, 599.5146484375, 104.373481750488, 53.077075958252, -59.3815879821777, 23.07887840271, -232.929290771484, 1.23816275596619, 1080.57775878906, 26.0073127746582, 0.155459687113762, -28.7523860931396, 0.0476642325520515, 82.4604644775391, 0.467191606760025, 226.212768554688, 5.52971696853638, 37.6366882324219, 0.117369838058949, 130.0732421875, 0.815738201141357, 290.283203125, 0.532808363437653, 257.984222412109, 11.1747236251831, 8.0, 0.445190608501434, 2.0, -0.993527591228485, 215.559951782227, 268.637023925781
COc1ccc(cc1N)N(=O)=O, -0.0581453330814838, 0.590054631233215, -154.038345336914, 221.714981079102, 61.7171592712402, 69.8836975097656, -22.5608177185059, 16.3833065032959, -59.7680130004883, 0.571419537067413, 375.753326416016, 11.2576560974121, 0.358369529247284, -8.75376319885254, 0.0422242172062397, 38.9441261291504, 0.0802474543452263, 31.1366024017334, 4.26608991622925, 22.2603435516357, 0.132277294993401, 88.8325500488281, 0.798708975315094, 86.0270462036133, 0.919752538204193, 356.870758056641, 6.35684394836426, 1.0, 0.409945398569107, 1.0, -0.396998524665833, 159.061828613281, 228.945526123047
ClCCNP1(=O)OCCCN1CCCl, -0.0669021755456924, 0.656489968299866, -225.890289306641, 431.704193115234, 80.5105590820312, 151.52116394043, -32.3889541625977, 17.9341926574707, -109.358932495117, 0.891722083091736, 657.594482421875, 30.232105255127, 0.222961068153381, -15.6802749633789, 0.0370446182787418, 50.3231468200684, 0.108909450471401, 52.7256927490234, 3.07959389686584, 34.115894317627, 0.242115512490273, 153.865600585938, 2.32965803146362, 208.998413085938, 0.891090571880341, 431.3984375, 8.68237590789795, 4.0, 0.343510001897812, 1.0, -0.46659579873085, 166.301483154297, 317.822631835938
ClCCOP(=O)(OCCCl)OCCCl, -0.0906511098146439, 0.516172170639038, -385.678161621094, 411.461120605469, 123.171684265137, 16.31955909729, -45.7386283874512, 22.3965644836426, -194.59651184082, 0.815490245819092, 797.139282226562, 28.5644836425781, 0.178247466683388, -23.0777339935303, 0.0443885922431946, 68.1351928710938, 0.142413839697838, 71.8558654785156, 1.03048598766327, 31.9395160675049, 0.287396132946014, 131.405822753906, 5.43571138381958, 207.605484008789, 0.857586145401001, 432.700897216797, 11.3003368377686, 4.0, 0.483827829360962, 0.0, -0.764390051364899, 244.118591308594, 260.438140869141
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, -0.0341440364718437, 0.827230989933014, -241.973709106445, 1158.58813476562, 88.1002883911133, 467.347717285156, -24.3820686340332, 18.6041259765625, -172.792114257812, 1.62245762348175, 1400.56188964844, 51.6626930236816, 0.160772353410721, -17.4111022949219, 0.0260527487844229, 42.9861946105957, 0.124545335769653, 88.9371490478516, 0.0274716839194298, 69.9333038330078, 0.13330814242363, 421.830749511719, 0.448582649230957, 827.341491699219, 0.875454664230347, 625.157409667969, 13.2851047515869, 4.0, 0.172769024968147, 0.0, -0.338853895664215, 123.373420715332, 590.721130371094
CC(=NO)CC, -0.0387004837393761, 0.712974369525909, -47.0161628723145, 116.788581848145, 29.3668174743652, 136.246505737305, -12.3789701461792, 12.6721038818359, -15.038872718811, 0.365117222070694, 163.804748535156, 9.83886337280273, 0.520833790302277, -3.95961165428162, 0.0396169126033783, 25.0510730743408, 0.176151156425476, 56.3447685241699, 14.1949462890625, 14.9431371688843, 0.483215779066086, 72.9474487304688, 14.0569858551025, 37.3566970825195, 0.823848843574524, 263.521240234375, 4.05337524414062, 0.0, 0.287025660276413, 1.0, -0.146987065672874, 91.8097457885742, 228.056259155273
COc1ccc(C)cc1N, -0.0344923660159111, 0.781224846839905, -66.608039855957, 237.850830078125, 27.3391036987305, 198.827651977539, -12.1931552886963, 16.3035411834717, -23.5461444854736, 0.6728395819664, 304.458862304688, 13.2812767028809, 0.402958989143372, -4.31031703948975, 0.0461199507117271, 28.496696472168, 0.0910244509577751, 32.177417755127, 5.02640676498413, 23.316722869873, 0.144185394048691, 97.6252822875977, 2.63148283958435, 84.0809860229492, 0.908975541591644, 321.325592041016, 5.76335144042969, 1.0, 0.218775168061256, 1.0, -0.188422843813896, 77.3376846313477, 276.165344238281
Clc1ccc2N=C(O)C(O)N=C(c3ccccc3)c2c1, -0.0801452249288559, 0.527568459510803, -439.899841308594, 491.240051269531, 143.043029785156, 30.3393745422363, -44.1003036499023, 30.8305130004883, -242.057037353516, 0.892749965190887, 931.139892578125, 15.0852766036987, 0.215536266565323, -24.2664070129395, 0.0560295097529888, 74.9308166503906, 0.296331495046616, 163.057861328125, 8.10859966278076, 39.7187232971191, 0.129583105444908, 159.737426757812, 5.48675632476807, 270.307250976562, 0.703668534755707, 387.197052001953, 16.9646396636963, 4.0, 0.472431540489197, 2.0, -0.799447357654572, 259.957763671875, 290.297149658203
CCOc1ccc(cc1)N=C(C)O, -0.0466812364757061, 0.751728475093842, -114.677505493164, 347.226043701172, 44.5165672302246, 213.186492919922, -19.7669525146484, 15.7982740402222, -48.5596580505371, 0.820002019405365, 461.903564453125, 17.4476909637451, 0.319197446107864, -8.37022399902344, 0.0373088866472244, 35.5652275085449, 0.16289909183979, 68.9788589477539, 9.89942455291748, 28.9723091125488, 0.200870364904404, 134.789398193359, 2.31514883041382, 147.03125, 0.837100923061371, 354.466491699219, 6.68970584869385, 2.0, 0.24827153980732, 1.0, -0.270820081233978, 105.129432678223, 318.31591796875
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O, -0.0702104941010475, 0.473094344139099, -451.725555419922, 405.592132568359, 166.619140625, -30.2600498199463, -39.4818992614746, 9.31028652191162, -254.021606445312, 0.721262812614441, 857.317687988281, 25.5923118591309, 0.177592813968658, -22.2020988464355, 0.0165564436465502, 48.7921867370605, 0.0, 0.0, 0.0, 41.7276878356934, 0.273385167121887, 149.602813720703, 0.0, 228.079132080078, 1.0, 562.336120605469, 5.23551082611084, 1.0, 0.526905655860901, 0.0, -0.803301632404327, 296.298095703125, 266.038055419922
COC(C)(C)C, -0.0269444268196821, 0.885094225406647, -18.3697528839111, 141.498168945312, 12.3648509979248, 252.650650024414, -8.83878135681152, 10.098219871521, -6.02596712112427, 0.431347578763962, 159.867919921875, 15.0344839096069, 0.77616161108017, -2.8994517326355, 0.0307837408035994, 18.9370021820068, 0.066587783396244, 21.8432884216309, 16.9539222717285, 17.603515625, 0.123332180082798, 95.2437286376953, 0.0, 46.4167022705078, 0.933412194252014, 306.194183349609, 3.3125946521759, 1.0, 0.114905804395676, 0.0, -0.0559989437460899, 37.6934089660645, 290.344055175781
CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C, -0.0286909528076649, 0.686775267124176, -251.7431640625, 551.970947265625, 128.729568481445, 239.475128173828, -18.3931484222412, 20.9958038330078, -161.387084960938, 0.861003875732422, 803.714111328125, 26.7821407318115, 0.229445099830627, -11.791449546814, 0.0327507629990578, 39.3889541625977, 0.0737340375781059, 47.2692947387695, 8.71026992797852, 46.2578582763672, 0.153807818889618, 282.251892089844, 0.725557327270508, 353.856628417969, 0.926265954971313, 593.80908203125, 13.4599552154541, 3.0, 0.313224762678146, 0.0, -0.392687052488327, 200.801605224609, 440.276733398438
C1CCCO1, -0.0390098094940186, 0.81060129404068, -23.1795196533203, 99.2052841186523, 14.9629888534546, 174.603912353516, -10.9646434783936, 9.83354187011719, -6.51516103744507, 0.352950751781464, 122.384803771973, 10.6616563796997, 0.874144494533539, -3.08187627792358, 0.0349855944514275, 20.7981853485107, 0.0957488939166069, 26.9125270843506, 23.5254383087158, 13.1763439178467, 0.129341155290604, 64.0396118164062, 3.43927240371704, 27.8840274810791, 0.904251098632812, 254.161483764648, 2.76395320892334, 1.0, 0.189398676156998, 0.0, -0.0824676752090454, 53.235050201416, 227.838973999023
NN=CO, -0.0893083736300468, 0.665928423404694, -64.005744934082, 127.587158203125, 21.1193256378174, 83.4393692016602, -22.4549674987793, 26.6094074249268, -16.0930824279785, 0.507442355155945, 191.592910766602, 3.7128279209137, 0.458762109279633, -5.64589357376099, 0.105831496417522, 49.0643730163574, 0.397382259368896, 99.91455078125, 17.0237255096436, 7.42917203903198, 0.287248551845551, 42.0986404418945, 12.7281169891357, 32.0794715881348, 0.602617740631104, 151.517272949219, 6.69045209884644, 3.0, 0.334071576595306, 2.0, -0.254565000534058, 83.9962310791016, 167.435592651367
Clc1ccc(O)c(Cc2ccccc2)c1, -0.0549599714577198, 0.571643471717834, -192.503143310547, 256.896179199219, 97.205078125, 68.2571640014648, -26.1811237335205, 21.4146633148193, -91.7021636962891, 0.539281904697418, 449.399322509766, 12.4452772140503, 0.381714940071106, -12.4718265533447, 0.0449541173875332, 47.5957870483398, 0.139400258660316, 66.4057006835938, 12.8166828155518, 33.1967239379883, 0.230868622660637, 129.720550537109, 7.57921409606934, 122.376892089844, 0.860599756240845, 409.96142578125, 10.2012414932251, 0.0, 0.428356558084488, 1.0, -0.404106706380844, 204.054977416992, 272.312133789062
C[C@H]1OC(=O)c2c(O)c(cc(Cl)c2C1)C(=N[C@@H](Cc1ccccc1)C(=O)O)O, -0.102803699672222, 0.523261666297913, -806.588684082031, 885.301147460938, 193.508514404297, 29.6402072906494, -65.4966049194336, 25.7650871276855, -513.880493164062, 1.38957190513611, 1691.88989257812, 25.2497253417969, 0.135113060474396, -41.7281150817871, 0.0404409728944302, 91.2616882324219, 0.369065910577774, 235.133193969727, 2.71274590492249, 55.2942733764648, 0.11162219196558, 212.392395019531, 0.547617316246033, 564.028503417969, 0.630934119224548, 401.970336914062, 16.4150295257568, 6.0, 0.476738303899765, 3.0, -1.26602458953857, 303.731658935547, 333.371856689453
OCCN(CCO)c1ccc(NC)c(c1)N(=O)=O, -0.0694306418299675, 0.648396253585815, -314.168426513672, 579.361328125, 96.340950012207, 155.357284545898, -36.3437614440918, 23.9056854248047, -164.452789306641, 1.10680413246155, 893.529724121094, 22.4805183410645, 0.231047660112381, -19.0242958068848, 0.0456691049039364, 60.2494468688965, 0.197400644421577, 103.330207824707, 7.27745246887207, 37.2034797668457, 0.122897759079933, 177.663375854492, 1.26693761348724, 303.269134521484, 0.802599370479584, 420.1240234375, 12.5135326385498, 4.0, 0.351603746414185, 3.0, -0.600183129310608, 184.048477172852, 339.40576171875
OCC1=C[C@H]2[C@H]3C(O)([C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)C3(C)C, -0.075397677719593, 0.731453120708466, -424.260040283203, 1155.57604980469, 96.9085235595703, 278.076293945312, -45.2927703857422, 32.6038017272949, -254.860809326172, 1.92365670204163, 1579.83605957031, 31.5677967071533, 0.148823067545891, -27.2082023620605, 0.0542746819555759, 77.8965759277344, 0.362184196710587, 217.570709228516, 3.82719564437866, 58.6822052001953, 0.0803022682666779, 263.954071044922, 1.2310802936554, 694.17578125, 0.637815773487091, 383.147705078125, 19.5857028961182, 6.0, 0.268546879291534, 5.0, -0.706254422664642, 161.321060180664, 439.397338867188
Cc1c(cccc1C)N=c1cc(Cl)nc(SCC(=NCCO)O)[nH]1, -0.0619554631412029, 0.663317203521729, -521.028747558594, 1026.50720214844, 147.563339233398, 216.242309570312, -41.0164794921875, 28.2708740234375, -344.937530517578, 1.55054092407227, 1547.53601074219, 31.8037605285645, 0.168481737375259, -27.1542091369629, 0.042703203856945, 69.287353515625, 0.135964557528496, 90.0128402709961, 6.40075731277466, 54.5802383422852, 0.0937473028898239, 290.722595214844, 0.271678596735001, 679.580261230469, 0.864035427570343, 572.018859863281, 18.716215133667, 6.0, 0.336682796478271, 4.0, -0.787014842033386, 222.894683837891, 439.136993408203
Cl[C@H]1[C@H](Cl)[C@H](Cl)C(Cl)[C@H](Cl)C1Cl, -0.13712041079998 -0.13712041079998 -0.13712041079998 -0.13712041079998, 0.170949354767799 0.170949354767799 0.170949354767799 0.170949354767799, -315.884857177734 -315.884857177734 -315.884857177734 -315.884857177734, 65.1351165771484 65.1351165771484 65.1351165771484 65.1351165771484, 122.217079162598 122.217079162598 122.217079162598 122.217079162598, -252.678421020508 -252.678421020508 -252.678421020508 -252.678421020508, -52.6474761962891 -52.6474761962891 -52.6474761962891 -52.6474761962891, 3.80432224273682 3.80432224273682 3.80432224273682 3.80432224273682, -121.284194946289 -121.284194946289 -121.284194946289 -121.284194946289, 0.169644489884377 0.169644489884377 0.169644489884377 0.169644489884377, 381.019958496094 381.019958496094 381.019958496094 381.019958496094, 9.07924175262451 9.07924175262451 9.07924175262451 9.07924175262451, 0.16666667163372 0.16666667163372 0.16666667163372 0.16666667163372, -20.2140331268311 -20.2140331268311 -20.2140331268311 -20.2140331268311, 0.00990836229175329 0.00990836229175329 0.00990836229175329 0.00990836229175329, 56.4517974853516 56.4517974853516 56.4517974853516 56.4517974853516, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 9.05337142944336 9.05337142944336 9.05337142944336 9.05337142944336, 27.6407585144043 27.6407585144043 27.6407585144043 27.6407585144043, 0.108260042965412 0.108260042965412 0.108260042965412 0.108260042965412, 25.2010307312012 25.2010307312012 25.2010307312012 25.2010307312012, 0.0 0.0 0.0 0.0, 25.0086708068848 25.0086708068848 25.0086708068848 25.0086708068848, 1.0 1.0 1.0 1.0, 383.950653076172 383.950653076172 383.950653076172 383.950653076172, 1.46067202091217 1.46067202091217 1.46067202091217 1.46067202091217, 0.0 0.0 0.0 0.0, 0.829050660133362 0.829050660133362 0.829050660133362 0.829050660133362, 0.0 0.0 0.0 0.0, -0.822722494602203 -0.822722494602203 -0.822722494602203 -0.822722494602203, 318.314544677734 318.314544677734 318.314544677734 318.314544677734, 65.636116027832 65.636116027832 65.636116027832 65.636116027832
O=C1CCCN1C, -0.0469240769743919, 0.791615962982178, -33.162239074707, 125.977760314941, 16.511417388916, 164.172805786133, -13.2085666656494, 8.97896480560303, -9.33477306365967, 0.447542160749435, 159.139999389648, 12.7768630981445, 0.495842397212982, -3.71805334091187, 0.0318982116878033, 22.1875324249268, 0.185592591762543, 52.2420921325684, 21.6192951202393, 16.7031364440918, 0.358125895261765, 62.7240982055664, 1.89211285114288, 35.4612312316895, 0.814407408237457, 229.245941162109, 2.52747130393982, 2.0, 0.208384051918983, 0.0, -0.117810465395451, 58.6576156616211, 222.830413818359
ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl, -0.0854646563529968, 0.374322682619095, -357.274719238281, 213.746017456055, 174.646423339844, -132.798004150391, -45.1534767150879, 10.0287160873413, -188.758682250977, 0.404569745063782, 571.020751953125, 11.2656564712524, 0.142608597874641, -23.8559017181396, 0.0189819447696209, 55.1821937561035, 0.0152978543192148, 8.08230304718018, 7.17306900024414, 39.5343437194824, 0.212239563465118, 104.4853515625, 1.7153844833374, 112.928268432617, 0.984702169895172, 520.246948242188, 5.29846382141113, 0.0, 0.625677347183228, 0.0, -0.676235020160675, 330.563629150391, 197.765609741211
ClC(Cl)(Cl)c1ccccc1, -0.06338781863451, 0.350479513406754, -156.594619750977, 84.4980392456055, 96.7879486083984, -115.436973571777, -24.4692134857178, 10.4838199615479, -60.4492683410645, 0.218893259763718, 241.092651367188, 6.72603511810303, 0.178326770663261, -9.44570159912109, 0.027158472687006, 34.9530334472656, 0.0244404431432486, 9.43459510803223, 9.68077564239502, 22.1939659118652, 0.469980090856552, 52.2265167236328, 4.43407201766968, 32.6182632446289, 0.975559532642365, 376.589324951172, 4.04700517654419, 0.0, 0.649520516395569, 0.0, -0.405660420656204, 250.730438232422, 135.293472290039
N=c1scc([nH]1)c1ccc(cc1)N(=O)=O, -0.0670065432786942, 0.486748516559601, -249.254455566406, 236.383605957031, 101.750663757324, -11.8004360198975, -29.8346328735352, 20.5127182006836, -110.980438232422, 0.530901372432709, 485.638061523438, 14.0348634719849, 0.259665191173553, -13.2838582992554, 0.0460701584815979, 50.3473510742188, 0.0901599153876305, 40.1436653137207, 9.96504497528076, 29.6451377868652, 0.173182725906372, 96.4965209960938, 6.78114748001099, 105.249694824219, 0.909840106964111, 405.105895996094, 9.13327884674072, 2.0, 0.513251483440399, 2.0, -0.559808373451233, 228.525009155273, 216.724563598633
OC=NN=CO, -0.115196645259857, 0.561869144439697, -129.602355957031, 166.205062866211, 41.5028114318848, 38.0838584899902, -35.4549331665039, 29.1019668579102, -39.8886871337891, 0.540016949176788, 295.807403564453, 5.69282817840576, 0.363286316394806, -10.9122304916382, 0.0945552214980125, 64.5569000244141, 0.510600090026855, 157.15119934082, 14.9809808731079, 9.99117183685303, 0.227760478854179, 53.2241668701172, 11.7246551513672, 51.1541748046875, 0.489399939775467, 150.626281738281, 8.95693016052246, 4.0, 0.438130855560303, 2.0, -0.421091109514236, 134.846817016602, 172.9306640625
ClC(Br)Br, -0.0958214327692986, 0.0872223153710365, -70.5622177124023, 6.74271488189697, 53.7754859924316, -200.38069152832, -23.2579975128174, 1.98111748695374, -17.1270236968994, 0.027779545634985, 77.304931640625, 4.09320688247681, 0.406662255525589, -5.64523458480835, 0.00816207472234964, 25.2391147613525, 0.0, 0.0, 26.9822177886963, 10.7067928314209, 0.706184029579163, 5.1386251449585, 0.0, 1.63660728931427, 1.0, 242.722290039062, 0.480861395597458, 0.0, 0.912777662277222, 0.0, -0.290711730718613, 221.551498413086, 21.1707992553711
O=C1c2ccccc2CN2N1Cc1ccccc1C2=O, -0.0489343032240868, 0.620305418968201, -287.904296875, 470.347961425781, 116.299942016602, 133.164245605469, -27.0823249816895, 25.4600372314453, -159.338485717773, 0.849858701229095, 758.252258300781, 17.6744842529297, 0.199459344148636, -14.9885101318359, 0.0460030362010002, 52.5423622131348, 0.178610786795616, 98.8508071899414, 6.86189365386963, 39.9655151367188, 0.181211099028587, 189.99870300293, 1.16256439685822, 260.310577392578, 0.821389198303223, 454.591735839844, 14.0906667709351, 4.0, 0.379694610834122, 0.0, -0.520206272602081, 210.139144897461, 343.303405761719
Nc1ccc(cc1)c1ccc(F)cc1, -0.04729288443923, 0.603478312492371, -152.026138305664, 231.373184204102, 73.28125, 88.9697418212891, -20.3310012817383, 20.2503108978271, -65.3553695678711, 0.53820788860321, 383.399322509766, 11.4750699996948, 0.339121103286743, -8.74020767211914, 0.047105185687542, 40.5813102722168, 0.159282729029655, 68.4749374389648, 6.98157072067261, 29.4449291229248, 0.139150008559227, 111.528953552246, 4.25418710708618, 99.46630859375, 0.840717256069183, 361.420623779297, 8.70551872253418, 1.0, 0.396521687507629, 1.0, -0.35363507270813, 170.462921142578, 259.432647705078
N=c1o[nH]c(/C=C/c2ccc(o2)N(=O)=O)n1, -0.0771725550293922, 0.459787756204605, -399.874664306641, 340.343048095703, 123.825912475586, -38.5045280456543, -36.9476165771484, 27.5738887786865, -191.446502685547, 0.710875153541565, 740.217712402344, 13.8336563110352, 0.185972943902016, -17.6892719268799, 0.0575936324894428, 64.5215072631836, 0.228924065828323, 109.601119995117, 1.58359313011169, 27.0223445892334, 0.152077406644821, 105.391235351562, 1.28652727603912, 162.944763183594, 0.771075963973999, 369.165161132812, 13.2014484405518, 2.0, 0.540212213993073, 3.0, -0.835218966007233, 258.635406494141, 220.130874633789
O=N(=O)c1ccccc1C, -0.044189065694809, 0.526130020618439, -78.2239151000977, 86.8507308959961, 47.6746864318848, 16.576171875, -14.0161638259888, 8.32285308837891, -24.8115501403809, 0.27381619811058, 165.074645996094, 8.90844917297363, 0.243461221456528, -4.44573402404785, 0.0262396391481161, 22.3390159606934, 0.0, 0.0, 11.2392024993896, 19.6915512084961, 0.24844266474247, 52.9324226379395, 0.89070326089859, 27.5478553771973, 1.0, 317.186248779297, 2.63989424705505, 0.0, 0.473869979381561, 0.0, -0.246618255972862, 150.305038452148, 166.881210327148
ClC(Cl)C(=O)O, -0.14242148399353, 0.246664300560951, -184.157989501953, 60.2987480163574, 61.0573043823242, -144.245056152344, -40.5461883544922, 15.0758457183838, -52.4282188415527, 0.211803808808327, 244.456726074219, 3.98441410064697, 0.382776528596878, -11.5431566238403, 0.0529550202190876, 55.6220359802246, 0.444268971681595, 126.479614257812, 13.026743888855, 10.8175859451294, 0.354477733373642, 19.9919605255127, 8.27170276641846, 17.1665420532227, 0.555730998516083, 158.2119140625, 4.29196548461914, 2.0, 0.75333571434021, 1.0, -0.646868526935577, 214.468292236328, 70.2232360839844
[Na+].CCC1(c2ccccc2)C(=NC(=O)N=C1O)[O-], , , , , , , , , , , , 16.58127784729, , , , , , , , 56.6607246398926, , , , , , , , 5.0, , 1.0, , , 
O=NN1CCCCC1, -0.0247593354433775, 0.749929666519165, -37.8209457397461, 113.420272827148, 32.4068984985352, 179.94319152832, -8.91305541992188, 8.89963436126709, -13.6150741577148, 0.315067082643509, 151.2412109375, 12.55006980896, 0.387785345315933, -3.20859026908875, 0.0247220546007156, 17.8126907348633, 0.0, 0.0, 2.11292600631714, 18.4699306488037, 0.107013434171677, 97.1842346191406, 2.29633569717407, 40.8298988342285, 1.0, 359.987670898438, 3.20375895500183, 1.0, 0.250070363283157, 0.0, -0.105061776936054, 90.0222473144531, 269.965423583984
CCN=C(O)Nc1ncc(s1)N(=O)=O, -0.0692692771553993, 0.539692878723145, -277.7939453125, 325.702972412109, 88.3021469116211, 34.769962310791, -30.3390827178955, 18.564281463623, -121.670288085938, 0.743635237216949, 603.496887207031, 16.0148620605469, 0.243494555354118, -13.2881412506104, 0.0423854067921638, 48.9033622741699, 0.189186081290245, 82.8611526489258, 8.32827281951904, 26.2671375274658, 0.160020217299461, 103.530960083008, 3.83025312423706, 142.653854370117, 0.810813903808594, 355.126403808594, 8.13092422485352, 4.0, 0.460307151079178, 3.0, -0.63425076007843, 201.608810424805, 236.378768920898
Cc1cc(O)c2c(c1O)C(=O)C13C(=C(O)C4C(O)C3C3C(O)C1C(=C1C(=O)c5c(O)cc(C)c(O)c5C(=O)C431)O)C2=O, -0.141046226024628, 0.508139312267303, -1635.8876953125, 1690.02917480469, 310.708984375, 12.9382238388062, -112.103019714355, 43.7659187316895, -1300.19750976562, 2.12636756896973, 3325.91674804688, 21.3233127593994, 0.0859386548399925, -89.0990676879883, 0.0550655759871006, 155.868942260742, 0.578329801559448, 459.654418945312, 2.28100967407227, 73.0926895141602, 0.0520585812628269, 320.992248535156, 0.420349478721619, 1343.22900390625, 0.421670198440552, 335.141937255859, 34.7849922180176, 8.0, 0.491860657930374, 8.0, -2.05824756622314, 390.929046630859, 403.867279052734
CCCl, -0.0504939891397953, 0.5985267162323, -26.9702281951904, 40.2079124450684, 37.4847068786621, 60.2119598388672, -15.4290227890015, 6.19372940063477, -8.24106597900391, 0.131586939096451, 67.1781387329102, 5.88603496551514, 0.790209472179413, -4.71451663970947, 0.020269988104701, 21.6227512359619, 0.0, 0.0, 60.5071983337402, 9.03396511077881, 0.226532354950905, 55.883171081543, 5.84825658798218, 12.2859935760498, 1.0, 305.561584472656, 1.89256584644318, 0.0, 0.4014732837677, 0.0, -0.0882644653320312, 122.6748046875, 182.886764526367
c1ccc(cc1)NNc1ccccc1, -0.0270703174173832, 0.636078119277954, -153.772369384766, 268.769866943359, 67.5374298095703, 117.242866516113, -11.6616907119751, 19.4127674102783, -66.2439880371094, 0.623896300792694, 422.542236328125, 13.118483543396, 0.226301282644272, -5.02376890182495, 0.0450629182159901, 31.0744590759277, 0.040815707296133, 17.583101272583, 1.99287176132202, 31.3215160369873, 0.15037402510643, 118.044776916504, 2.14897155761719, 115.784049987793, 0.959184288978577, 413.209442138672, 8.36287498474121, 2.0, 0.363921880722046, 2.0, -0.356952250003815, 156.774826049805, 274.017700195312
CCOC(=O)C=C, -0.0507784485816956, 0.720193982124329, -71.6869888305664, 184.515472412109, 36.7260055541992, 159.548889160156, -18.3966083526611, 12.7098007202148, -25.9715976715088, 0.509300947189331, 256.202453613281, 11.6196556091309, 0.441959112882614, -6.6649374961853, 0.035081684589386, 31.106409072876, 0.168088242411613, 60.8969688415527, 4.51855134963989, 15.7383441925049, 0.403482526540756, 94.5292358398438, 3.32451319694519, 66.8484115600586, 0.831911742687225, 301.394683837891, 4.60465478897095, 2.0, 0.279806017875671, 0.0, -0.197870939970016, 101.371383666992, 260.920257568359
Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1, -0.0607942566275597, 0.337741136550903, -358.635589599609, 182.898254394531, 261.267059326172, -203.829406738281, -38.1848411560059, 14.0769929885864, -225.258819580078, 0.291193127632141, 541.533813476562, 10.4256563186646, 0.151251628994942, -23.9838771820068, 0.0224120449274778, 52.261833190918, 0.0, 0.0, 11.160816192627, 38.6943435668945, 0.206479996442795, 133.241897583008, 0.428572148084641, 114.878295898438, 1.0, 628.099487304688, 8.84175205230713, 0.0, 0.662258863449097, 0.0, -0.570985317230225, 415.964447021484, 212.135025024414
ClCCN(CCCl)P1(=O)NCCCO1, -0.0726479738950729, 0.620505630970001, -256.529174804688, 419.447052001953, 93.9518585205078, 119.918807983398, -36.1471061706543, 19.3954486846924, -127.639999389648, 0.842999160289764, 675.976257324219, 30.232105255127, 0.222920119762421, -17.9855422973633, 0.0389807187020779, 55.542552947998, 0.109419763088226, 54.4434661865234, 2.95840644836426, 34.115894317627, 0.242071062326431, 153.619277954102, 2.76484966278076, 208.702270507812, 0.890580236911774, 443.121734619141, 9.65050029754639, 4.0, 0.379494369029999, 1.0, -0.515568971633911, 188.823196411133, 308.742004394531
CN(N=O)c1ncnc2[nH]cnc12, -0.0549328736960888, 0.707885324954987, -134.800552368164, 326.663940429688, 42.036506652832, 157.721328735352, -20.8386192321777, 21.6611328125, -51.1361808776855, 0.861121773719788, 461.464477539062, 14.3236560821533, 0.221707463264465, -7.9050669670105, 0.0571011118590832, 42.4997520446777, 0.157531201839447, 59.7589836120605, 2.22667002677917, 23.2963447570801, 0.12629446387291, 101.867614746094, 0.786414563655853, 123.918968200684, 0.842468798160553, 319.587982177734, 8.21708488464355, 5.0, 0.292114675045013, 2.0, -0.355348974466324, 110.81282043457, 268.534149169922
[Na+].Cn1n(c2ccccc2)c(=O)c(N(C)CS(=O)(=O)[O-])c1C, , , , , , , , , , , , 32.6897277832031, , , , , , , , 67.8902740478516, , , , , , , , 7.0, , 0.0, , , 
COC1=CC(=O)C[C@@H](C)C21Oc1c(Cl)c(OC)cc(OC)c1C2=O, -0.0751136764883995, 0.693577289581299, -412.073028564453, 932.713256835938, 123.308036804199, 245.595092773438, -47.6490478515625, 22.0286483764648, -261.402313232422, 1.47032356262207, 1344.78625488281, 27.4913120269775, 0.164189800620079, -30.2266120910645, 0.0347258299589157, 69.6776962280273, 0.203408792614937, 129.034240722656, 3.46954679489136, 47.5806884765625, 0.104352176189423, 279.103546142578, 0.0590712316334248, 591.675231933594, 0.796591222286224, 505.324951171875, 13.9740753173828, 3.0, 0.306422680616379, 0.0, -0.649589419364929, 194.382049560547, 439.977142333984
ClC(Cl)Cl, -0.0977080091834068, 0.186654224991798, -84.2483215332031, 19.3340969085693, 67.1884994506836, -180.120727539062, -28.0827751159668, 8.87235546112061, -24.2142543792725, 0.0672688558697701, 103.582420349121, 2.35320711135864, 0.333333343267441, -8.07141876220703, 0.0308694634586573, 36.9551315307617, 0.075280174612999, 21.6366729736328, 23.0551013946533, 8.96679306030273, 0.712559044361115, 15.4190464019775, 15.4174060821533, 5.55691480636597, 0.92471981048584, 265.778594970703, 2.55005049705505, 0.0, 0.813345789909363, 0.0, -0.29312402009964, 233.768005371094, 53.6472778320312
C=CCc1ccc(OC)c(OC)c1, -0.0324024967849255, 0.787007927894592, -101.555061340332, 375.247039794922, 44.5187034606934, 262.429992675781, -14.813853263855, 19.2167148590088, -46.4291915893555, 0.820781826972961, 476.802093505859, 19.1368980407715, 0.331758260726929, -6.77263355255127, 0.0420329198241234, 34.0305671691895, 0.0644100531935692, 29.4471454620361, 5.1964545249939, 30.2991027832031, 0.101118057966232, 164.497085571289, 0.59148496389389, 171.556365966797, 0.935589969158173, 427.735290527344, 8.78554439544678, 0.0, 0.212992057204247, 0.0, -0.222132474184036, 97.3762359619141, 359.806213378906
O=C=Nc1ccc(C)c(N=C=O)c1, -0.105042442679405, 0.465560555458069, -221.52180480957, 192.971923828125, 76.7109680175781, -26.0955085754395, -39.796443939209, 18.4010047912598, -83.9258880615234, 0.509348034858704, 414.493713378906, 11.1152420043945, 0.238037869334221, -15.0773057937622, 0.0485693253576756, 58.197452545166, 0.50115305185318, 189.867156982422, 13.9851760864258, 23.6447582244873, 0.308351367712021, 66.8244094848633, 4.86801195144653, 73.1094665527344, 0.49884694814682, 188.993469238281, 6.97141647338867, 4.0, 0.534439444541931, 0.0, -0.584705233573914, 202.478073120117, 176.382553100586
[Na+].[O-]/C=C\C=O, , , , , , , , , , , , 5.19562101364136, , , , , , , , 32.4843788146973, , , , , , , , 2.0, , 0.0, , , 
O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O, -0.118000276386738, 0.0570573322474957, -315.273132324219, 19.0771350860596, 105.175170898438, -295.863555908203, -39.4091415405273, 2.14542484283447, -105.293350219727, 0.0571214444935322, 334.350280761719, 5.02400016784668, 0.125, -13.1616687774658, 0.00642390782013535, 41.5545692443848, 0.0, 0.0, 4.9161639213562, 12.576000213623, 0.550157845020294, 6.36413526535034, 0.0, 6.37128639221191, 1.0, 333.975006103516, 0.716518223285675, 0.0, 0.942942678928375, 0.0, -0.944002211093903, 314.919281005859, 19.0557231903076
[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, , , , , , , , , , , , 44.1781768798828, , , , , , , , 145.023818969727, , , , , , , , 15.0, , 4.0, , , 
O=N(=O)c1c(C)c(N(=O)=O)c(c(N(=O)=O)c1C)C(C)(C)C, -0.0555916577577591, 0.510065257549286, -245.437026977539, 255.521575927734, 121.31517791748, 10.0171318054199, -27.6629238128662, 7.6560263633728, -122.131736755371, 0.513498425483704, 500.958618164062, 20.1661052703857, 0.125847011804581, -13.765326499939, 0.0153856184333563, 35.3189506530762, 0.0, 0.0, 5.35805034637451, 39.2338943481445, 0.136591956019402, 126.299797058105, 0.463928371667862, 127.149909973145, 1.0, 497.609252929688, 3.8097095489502, 0.0, 0.489934742450714, 0.0, -0.493232429027557, 243.79606628418, 253.813201904297
Cl.COc1ccccc1N, , , , , , , , , , , , 12.6080703735352, , , , , , , , 23.0699291229248, , , , , , , , 1.0, , 1.0, , , 
ClC(=C(Cl)Cl)Cl, -0.101193822920322, 0.044240977615118, -112.216293334961, 5.1943621635437, 73.4568405151367, -252.701141357422, -28.0540733337402, 2.59718108177185, -31.1098442077637, 0.0187365785241127, 117.410652160645, 1.67999994754791, 0.25, -7.77746105194092, 0.00936828926205635, 30.651252746582, 0.044240977615118, 12.2649736404419, 16.4284343719482, 12.2399997711182, 0.5, 3.4002320766449, 2.64168667793274, 1.44003856182098, 0.955759048461914, 264.966125488281, 0.720019280910492, 0.0, 0.955759048461914, 0.0, -0.40477529168129, 264.966125488281, 12.2649736404419
Cn1cnc(N(=O)=O)c1Sc1ncnc2[nH]cnc12, -0.0601494610309601, 0.653340935707092, -351.003356933594, 661.528503417969, 99.844596862793, 164.588363647461, -32.2806854248047, 26.5473613739014, -188.374557495117, 1.23264372348785, 1012.53186035156, 24.3476905822754, 0.14729805290699, -17.3242225646973, 0.0494664087891579, 58.8280487060547, 0.150369837880135, 80.6996612548828, 1.32317721843719, 36.7123107910156, 0.0990271121263504, 188.17497253418, 0.0373712293803692, 355.025512695312, 0.849630177021027, 455.974884033203, 14.24729347229, 6.0, 0.346659064292908, 3.0, -0.654033899307251, 186.043090820312, 350.631439208984
Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1, , , , , , , , , , , , 29.8797607421875, , , , , , , , 53.2782402038574, , , , , , , , 1.0, , 0.0, , , 
c1ccc2ccccc2c1, -0.0231663528829813, 0.581302046775818, -71.8018646240234, 99.6865844726562, 49.9391479492188, 56.1566886901855, -8.00069618225098, 12.4532918930054, -24.797384262085, 0.288646668195724, 171.48844909668, 8.74565601348877, 0.123182572424412, -2.76310849189758, 0.0360590294003487, 20.4539890289307, 0.0, 0.0, 1.73939263820648, 22.9343433380127, 0.125589475035667, 69.3333358764648, 2.72550868988037, 34.4276084899902, 1.0, 345.358489990234, 4.30084991455078, 0.0, 0.418697983026505, 0.0, -0.207905307412148, 144.60090637207, 200.757583618164
O1CC1, -0.0831281170248985, 0.778895616531372, -16.3926258087158, 57.7471351623535, 8.59801864624023, 109.994827270508, -16.3926258087158, 9.38456726074219, -3.23257827758789, 0.292839676141739, 74.139762878418, 6.28882789611816, 1.0, -3.23257827758789, 0.0475897826254368, 25.777193069458, 0.221104368567467, 43.6011428833008, 43.6011428833008, 6.98917198181152, 0.187773495912552, 30.2886810302734, 2.78726530075073, 11.3875684738159, 0.778895616531372, 153.595962524414, 1.85060954093933, 1.0, 0.221104368567467, 0.0, -0.0831281170248985, 43.6011428833008, 153.595962524414
Cl.Clc1ccc(N)c(C)c1, , , , , , , , , , , , 10.0188627243042, , , , , , , , 23.7811374664307, , , , , , , , 1.0, , 1.0, , , 
O=Cc1ccccc1, -0.0569366179406643, 0.566119730472565, -90.8967056274414, 118.600517272949, 55.5070648193359, 47.298828125, -20.3648338317871, 17.3463935852051, -32.5115242004395, 0.331586927175522, 209.497222900391, 7.51724195480347, 0.507710754871368, -7.28400230407715, 0.0484975725412369, 37.7112274169922, 0.130978316068649, 46.8477325439453, 23.7850971221924, 17.1227588653564, 0.255588263273239, 72.4246978759766, 11.3977508544922, 42.4204978942871, 0.869021713733673, 310.827758789062, 6.20438003540039, 1.0, 0.433880239725113, 0.0, -0.254131764173508, 155.188339233398, 202.487167358398
Cl.Cl.CNNC, , , , , , , , , , , , 11.7720699310303, , , , , , , , 16.7479305267334, , , , , , , , 2.0, , 2.0, , , 
CN(C=O)/N=C/CCCC, -0.0420940704643726, 0.741590738296509, -101.107536315918, 290.161437988281, 59.3350791931152, 231.532485961914, -20.1707763671875, 15.9654121398926, -48.449047088623, 0.605533242225647, 391.268951416016, 18.24289894104, 0.346268653869629, -9.66549968719482, 0.0333179607987404, 36.1361885070801, 0.160142794251442, 76.7377624511719, 16.4585723876953, 24.6571025848389, 0.255643248558044, 170.281585693359, 4.22884798049927, 139.04052734375, 0.839857220649719, 402.445587158203, 7.65035963058472, 3.0, 0.258409291505814, 0.0, -0.210999682545662, 123.825424194336, 355.35791015625
ClC=C, -0.0531090907752514, 0.531877100467682, -33.6019859313965, 38.1782760620117, 49.4106826782227, 20.7128143310547, -17.2543792724609, 8.88865566253662, -10.9168014526367, 0.117512986063957, 71.7802658081055, 3.69962096214294, 0.631549954414368, -5.60569953918457, 0.0273593403398991, 26.1430358886719, 0.0, 0.0, 52.9509315490723, 7.70037889480591, 0.369666755199432, 56.1399765014648, 10.2631206512451, 12.4035730361938, 1.0, 324.885620117188, 2.88779640197754, 0.0, 0.468122899532318, 0.0, -0.10342712700367, 152.086395263672, 172.799209594727
C=O, -0.114957742393017, 0.624959826469421, -33.5208015441895, 55.8584289550781, 31.8882026672363, 72.8746719360352, -33.5208015441895, 18.7427959442139, -9.77440929412842, 0.191563427448273, 89.3792266845703, 3.14441394805908, 1.0, -9.77440929412842, 0.064277395606041, 52.2635955810547, 0.375040143728256, 109.358840942383, 109.358840942383, 3.89558601379395, 0.347584366798401, 53.1379013061523, 27.6555805206299, 16.2878913879395, 0.624959826469421, 182.233520507812, 5.46525621414185, 1.0, 0.375040143728256, 0.0, -0.114957742393017, 109.358840942383, 182.233520507812
[SeH2+4].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-], , , , , , , , , , , , 60.7682800292969, , , , , , , , 93.2417221069336, , , , , , , , 4.0, , 0.0, , , 
[O-][O+]=O, , , , , , , , , , , , 0.0, , , , , , , , 2.40599989891052, , , , , , , , 2.0, , 0.0, , , 
NNc1scc(n1)c1ccc(o1)N(=O)=O, , , , , , , , , , , , 12.0112419128418, , , , , , , , 26.0267581939697, , , , , , , , 3.0, , 2.0, , , 
OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl, -0.164044469594955, 0.156252831220627, -862.692810058594, 159.761367797852, 213.175186157227, -345.566223144531, -82.4562835693359, 16.0648612976074, -433.629028320312, 0.317840754985809, 1022.45416259766, 8.80882835388184, 0.162827834486961, -41.4463157653809, 0.031960591673851, 98.5211486816406, 0.431288868188858, 216.785598754883, 5.04985809326172, 34.7951736450195, 0.13060587644577, 39.4777336120605, 1.49919319152832, 80.3033981323242, 0.56871110200882, 285.860321044922, 8.07493686676025, 4.0, 0.843747138977051, 2.0, -1.71630322933197, 424.106079101562, 78.5398483276367
CCSCCC(N)C(=O)O, -0.0790537521243095, 0.61330372095108, -183.992050170898, 291.81298828125, 64.5069351196289, 92.5533752441406, -32.2879638671875, 16.4997615814209, -75.1479644775391, 0.714474022388458, 475.805023193359, 16.7896919250488, 0.283540487289429, -13.1873893737793, 0.0403979644179344, 48.7877235412598, 0.267595946788788, 109.29434967041, 7.43699312210083, 24.8323097229004, 0.236818790435791, 102.308555603027, 0.983087360858917, 119.185325622559, 0.732404053211212, 299.136169433594, 6.73900604248047, 3.0, 0.386696308851242, 2.0, -0.450485557317734, 157.938568115234, 250.491943359375
CC(=N)S, -0.0641539841890335, 0.583364844322205, -56.2760581970215, 78.7966918945312, 38.4846458435059, 50.6732368469238, -19.4979705810547, 13.130744934082, -17.1036758422852, 0.25926399230957, 135.07275390625, 7.74603509902954, 0.671462893486023, -5.92591190338135, 0.0432039648294449, 32.6287155151367, 0.124041020870209, 37.6991119384766, 25.3135547637939, 10.853964805603, 0.421717315912247, 53.8854827880859, 14.8335084915161, 23.9482479095459, 0.875958979129791, 266.225433349609, 3.9907557964325, 1.0, 0.416635185480118, 1.0, -0.185164570808411, 126.62565612793, 177.298889160156
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O, -0.0382915437221527, 0.680703222751617, -319.538269042969, 681.218078613281, 130.322387695312, 230.891616821289, -24.4633026123047, 23.6258640289307, -204.143295288086, 1.066286444664, 1000.75634765625, 26.4201393127441, 0.177294686436653, -15.6288614273071, 0.0369807295501232, 48.089168548584, 0.119481205940247, 76.3329162597656, 5.13498687744141, 50.5798606872559, 0.149024114012718, 277.83203125, 0.309316098690033, 435.209533691406, 0.880518794059753, 562.536743164062, 15.0938472747803, 4.0, 0.319296777248383, 0.0, -0.500161945819855, 203.989013671875, 434.880615234375
OCc1occ(O)c(=O)c1, -0.1109708994627, 0.681862711906433, -148.293472290039, 317.836944580078, 33.1498985290527, 117.410629272461, -35.8214302062988, 20.7212600708008, -47.8691635131836, 0.98462438583374, 466.130432128906, 13.8060703277588, 0.272417098283768, -11.5631647109985, 0.0641922131180763, 56.5426864624023, 0.483230173587799, 155.986801147461, 3.10325193405151, 20.4359302520752, 0.146140590310097, 71.0500717163086, 2.37620306015015, 102.597831726074, 0.516769826412201, 166.813400268555, 6.68882656097412, 4.0, 0.318137317895889, 2.0, -0.459397107362747, 102.694786071777, 220.105407714844
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, -0.0422245934605598, 0.81459629535675, -631.650329589844, 2775.24145507812, 151.072174072266, 567.958557128906, -38.1152305603027, 37.9246520996094, -570.177124023438, 3.07445192337036, 3406.8916015625, 63.8826942443848, 0.0999284163117409, -34.4057960510254, 0.0420134700834751, 76.0398864746094, 0.139833942055702, 126.225074768066, 0.916363000869751, 95.503303527832, 0.0778286159038544, 663.756103515625, 0.364693135023117, 2505.150390625, 0.860166072845459, 776.453308105469, 34.2337646484375, 7.0, 0.185403689742088, 1.0, -0.699751198291779, 167.359909057617, 735.318481445312
ClC(Cl)Br, -0.0915818884968758, 0.178959220647812, -81.7567520141602, 17.8202171325684, 70.6449356079102, -188.342498779297, -26.8638191223145, 8.14408111572266, -23.9818000793457, 0.0607511959969997, 99.5769653320312, 3.22320699691772, 0.36738058924675, -7.87999439239502, 0.0277641210705042, 35.0079002380371, 0.0711888447403908, 20.8819046020508, 24.9667930603027, 9.83679294586182, 0.710292398929596, 15.3982152938843, 14.8322582244873, 5.22722434997559, 0.928811132907867, 272.44921875, 2.38891243934631, 0.0, 0.821040749549866, 0.0, -0.278718292713165, 240.836822509766, 52.494312286377
OCCN(N=O)C(=N)O, -0.0988002717494965, 0.614543437957764, -164.348175048828, 262.024597167969, 47.4183921813965, 80.3500061035156, -34.6532402038574, 23.3781394958496, -57.6435356140137, 0.747061491012573, 426.372772216797, 9.27044868469238, 0.324373096227646, -12.1542882919312, 0.066653698682785, 58.031379699707, 0.396245777606964, 138.979370117188, 5.73665952682495, 15.6535511016846, 0.192047834396362, 75.6003799438477, 3.50903391838074, 91.902587890625, 0.603754222393036, 211.760955810547, 8.19965648651123, 4.0, 0.385456562042236, 3.0, -0.468575090169907, 135.195159912109, 215.545166015625
CN(C)/N=N\c1[nH]cnc1C(=O)N, -0.0519384145736694, 0.794190108776093, -133.070236206055, 513.49853515625, 35.3588256835938, 243.878692626953, -21.528039932251, 21.5351333618164, -55.1565017700195, 1.23886334896088, 646.568725585938, 18.9028987884521, 0.186314940452576, -8.92319297790527, 0.0519555285573006, 43.063175201416, 0.173714965581894, 72.0034027099609, 2.92479920387268, 27.2971019744873, 0.139759227633476, 136.44450378418, 0.474685847759247, 212.840850830078, 0.826285004615784, 342.488250732422, 8.92613315582275, 7.0, 0.205809891223907, 3.0, -0.321044445037842, 85.3064804077148, 329.185180664062
Nc1ccc(cc1)c1ccc(N)cc1, -0.0382180288434029, 0.684138774871826, -141.859436035156, 307.260070800781, 60.4659309387207, 161.132247924805, -16.7215118408203, 24.4128456115723, -62.0676689147949, 0.702261567115784, 449.119506835938, 11.7984838485718, 0.294637829065323, -7.31615209579468, 0.0557970441877842, 41.1343574523926, 0.0918181017041206, 40.1731147766113, 6.02239322662354, 31.3215160369873, 0.120897382497787, 130.966033935547, 3.61592102050781, 134.435302734375, 0.90818190574646, 397.356262207031, 10.6813373565674, 2.0, 0.315861225128174, 2.0, -0.324228346347809, 138.19856262207, 299.330810546875
CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O, -0.075072705745697, 0.452714681625366, -384.844909667969, 318.343872070312, 121.227249145508, -44.5091781616211, -35.332576751709, 18.5095481872559, -181.125228881836, 0.676399528980255, 703.188781738281, 15.0844488143921, 0.233011990785599, -16.6290912628174, 0.0393280684947968, 53.8421249389648, 0.181334882974625, 85.3443069458008, 4.99684524536133, 29.2555503845215, 0.157428368926048, 100.279235839844, 1.21792387962341, 149.826873779297, 0.818665146827698, 385.300445556641, 8.71142196655273, 4.0, 0.547285318374634, 2.0, -0.81769722700119, 257.576965332031, 213.067794799805
ClC/C=C/CCl, -0.0868520960211754, 0.456737607717514, -76.9410018920898, 64.6866912841797, 49.2796363830566, -26.0597076416016, -26.1582832336426, 7.7625617980957, -23.1732406616211, 0.214776143431664, 141.627700805664, 7.39924192428589, 0.359306991100311, -7.87840223312378, 0.0257736630737782, 33.9208450317383, 0.0, 0.0, 26.7178535461426, 15.4007577896118, 0.142974570393562, 41.4309234619141, 0.481110244989395, 19.4824638366699, 1.0, 301.181945800781, 2.33794331550598, 0.0, 0.543262422084808, 0.0, -0.255463540554047, 163.620819091797, 137.561111450195
Cl.NNC(=N)O, , , , , , , , , , , , 5.65924215316772, , , , , , , , 12.0427579879761, , , , , , , , 4.0, , 4.0, , , 
O=NN1CCN(N=O)CC1, -0.0416045263409615, 0.687136113643646, -63.7223892211914, 139.952087402344, 38.518310546875, 131.323822021484, -14.598105430603, 9.80260848999023, -22.358772277832, 0.398862779140472, 203.67448425293, 11.9816560745239, 0.276108384132385, -5.12215089797974, 0.0279373861849308, 24.4007129669189, 0.0, 0.0, 1.84597837924957, 18.3783435821533, 0.079826757311821, 84.596923828125, 1.96371567249298, 49.1060829162598, 1.0, 350.877807617188, 3.43951773643494, 2.0, 0.312863886356354, 0.0, -0.181608498096466, 109.776992797852, 241.100814819336
CC/C=C(/CC)\N(=O)=O, -0.031094329431653, 0.721471071243286, -49.5961494445801, 128.468475341797, 38.6772117614746, 165.059097290039, -11.5870695114136, 8.27704238891602, -18.4816341400146, 0.34474989771843, 178.064636230469, 13.2812767028809, 0.265893131494522, -4.31783533096313, 0.0222117472440004, 19.8641128540039, 0.0, 0.0, 10.6012678146362, 20.5987224578857, 0.208365708589554, 100.185256958008, 0.471803069114685, 47.8728218078613, 1.0, 372.642547607422, 3.0843780040741, 0.0, 0.278528928756714, 0.0, -0.13309308886528, 103.791725158691, 268.850830078125
c1ccco1, -0.045983050018549, 0.740223824977875, -29.9116611480713, 85.232307434082, 19.4426612854004, 131.438995361328, -12.5798635482788, 10.8807096481323, -8.18311595916748, 0.31154876947403, 115.143966674805, 8.47524166107178, 0.838823616504669, -3.44155025482178, 0.0397721491754055, 23.4605731964111, 0.107117362320423, 29.3047523498535, 24.5815162658691, 11.8427581787109, 0.210752800107002, 55.4012298583984, 6.10759115219116, 23.3175220489502, 0.892882645130157, 244.271362304688, 2.97670221328735, 1.0, 0.259776204824448, 0.0, -0.109335787594318, 71.0685577392578, 202.507553100586
[K+].[O-][Br](=O)=O, , , , , , , , , , , , 6.74399995803833, , , , , , , , 48.8559989929199, , , , , , , , 3.0, , 0.0, , , 
ClC=C(Cl)Cl, -0.0732527673244476, 0.377362191677094, -85.0983581542969, 51.5755729675293, 93.9626922607422, -95.2827682495117, -28.4566669464111, 17.8254280090332, -33.058349609375, 0.132765144109726, 136.673934936523, 2.35320711135864, 0.384534329175949, -11.0546245574951, 0.0458859764039516, 46.2820930480957, 0.0, 0.0, 32.2919883728027, 10.7267932891846, 0.531400680541992, 56.9479827880859, 29.2791347503662, 20.0356788635254, 1.0, 388.472229003906, 6.92468357086182, 0.0, 0.622637808322906, 0.0, -0.21905905008316, 241.877502441406, 146.5947265625
COP(=O)(OC)OC=C(Cl)Cl, -0.0770235359668732, 0.501805543899536, -274.552612304688, 276.542663574219, 95.4725799560547, 1.58080196380615, -33.7181205749512, 18.0155048370361, -120.18920135498, 0.631716549396515, 551.095275878906, 22.6784496307373, 0.227560520172119, -14.7605724334717, 0.0411534793674946, 51.7336235046387, 0.164761498570442, 72.1266250610352, 2.9875864982605, 22.9055519104004, 0.363705605268478, 96.1645965576172, 0.7212935090065, 121.060371398926, 0.835238516330719, 365.63720703125, 7.88653659820557, 4.0, 0.498194456100464, 0.0, -0.627170622348785, 218.091506958008, 219.672317504883
CCCCOP(=O)(OCCCC)OCCCC, -0.0282358229160309, 0.800063371658325, -193.436981201172, 774.054321289062, 81.4222564697266, 382.97314453125, -18.0187969207764, 16.3879222869873, -123.442543029785, 1.21295893192291, 967.491333007812, 43.7025871276855, 0.186916083097458, -11.4987640380859, 0.0256802085787058, 34.4067192077637, 0.0911778658628464, 58.1855010986328, 0.191633686423302, 45.9614105224609, 0.299379050731659, 325.818023681641, 0.725660681724548, 493.965728759766, 0.908822119235992, 579.968322753906, 10.4580154418945, 4.0, 0.199936658143997, 0.0, -0.303119689226151, 127.590339660645, 510.5634765625
O=N(=O)c1ccc(C)c(c1)N(=O)=O, -0.0620911046862602, 0.387985974550247, -157.219100952148, 99.6689605712891, 95.4696578979492, -88.4818954467773, -24.5234394073486, 7.54116201400757, -62.0950927734375, 0.252352684736252, 256.888061523438, 9.0712423324585, 0.194819450378418, -9.68575286865234, 0.019093532115221, 32.0646018981934, 0.0, 0.0, 8.69408702850342, 21.7287578582764, 0.202244848012924, 60.5229415893555, 0.680555105209351, 39.3651542663574, 1.0, 394.958984375, 2.97844982147217, 0.0, 0.612014055252075, 0.0, -0.398064374923706, 241.720443725586, 153.238540649414
Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1, -0.0746894553303719, 0.570196747779846, -493.63427734375, 654.8779296875, 166.15673828125, 87.2913360595703, -46.4390640258789, 33.8644638061523, -306.923004150391, 1.05326151847839, 1148.51220703125, 18.178897857666, 0.195106759667397, -28.8740406036377, 0.0544653236865997, 80.3035278320312, 0.312894374132156, 194.545822143555, 6.88440275192261, 47.7431030273438, 0.159760817885399, 220.431167602539, 1.26108980178833, 407.178161621094, 0.687105596065521, 427.216125488281, 21.0556354522705, 2.0, 0.429803252220154, 2.0, -0.79392808675766, 267.235290527344, 354.526641845703
NNCCc1ccccc1.OS(=O)(=O)O, , , , , , , , , , , , 20.4608974456787, , , , , , , , 31.7231025695801, , , , , , , , 6.0, , 4.0, , , 
O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl, -0.13521870970726, 0.172095358371735, -1087.97253417969, 226.155319213867, 434.423492431641, -475.05517578125, -97.9497375488281, 22.6798515319824, -788.105651855469, 0.31220531463623, 1314.1279296875, 5.15799999237061, 0.161628842353821, -70.9528427124023, 0.031309325248003, 120.629592895508, 0.0687176659703255, 49.7777099609375, 7.71003532409668, 40.2019996643066, 0.125341817736626, 90.3030014038086, 0.260160833597183, 163.822402954102, 0.931282341480255, 674.602355957031, 16.4288330078125, 1.0, 0.827904641628265, 0.0, -1.50193607807159, 599.717651367188, 124.662452697754
Nc1ccc(cc1)Oc1ccc(N)cc1, -0.0457137227058411, 0.676058292388916, -173.86686706543, 362.855804443359, 64.7490539550781, 157.423553466797, -20.4375991821289, 25.1595115661621, -77.732048034668, 0.81161642074585, 536.722717285156, 13.7144842147827, 0.258128225803375, -9.13720035552979, 0.0562754459679127, 45.597110748291, 0.126208513975143, 56.425048828125, 3.6020872592926, 32.1235160827637, 0.103372484445572, 135.129653930664, 3.1192102432251, 162.224838256836, 0.873791456222534, 390.652923583984, 11.2482633590698, 2.0, 0.323941737413406, 2.0, -0.388896077871323, 144.827209472656, 302.250762939453
COc1cc(/N=N/c2ccccc2)ccc1N, -0.0474394373595715, 0.637704849243164, -228.676620483398, 402.512084960938, 89.0786514282227, 136.563522338867, -23.5231285095215, 21.911060333252, -113.390670776367, 0.811752021312714, 631.188720703125, 16.787691116333, 0.272582799196243, -11.664083480835, 0.044188354164362, 45.4341888427734, 0.0669858083128929, 33.2153129577637, 3.57867336273193, 35.6503105163574, 0.0975557118654251, 156.794494628906, 1.75456142425537, 199.588027954102, 0.933014214038849, 462.640655517578, 10.8647298812866, 3.0, 0.362295180559158, 1.0, -0.461175501346588, 179.646224975586, 316.209747314453
Cl.CCNN, , , , , , , , , , , , 8.93886280059814, , , , , , , , 13.9011373519897, , , , , , , , 2.0, , 2.0, , , 
CC(=O)OCc1ccccc1, -0.0583324208855629, 0.608493983745575, -137.142044067383, 213.151519775391, 59.6883659362793, 84.7249221801758, -22.7764282226562, 13.9936399459839, -53.5483665466309, 0.545899629592896, 350.293548583984, 13.8060703277588, 0.346717715263367, -8.89326477050781, 0.0358389355242252, 36.7700691223145, 0.183786302804947, 71.7610473632812, 4.48285388946533, 24.111930847168, 0.288289874792099, 92.7699890136719, 2.3300461769104, 83.2269592285156, 0.816213726997375, 318.698120117188, 5.46394491195679, 2.0, 0.391506046056747, 0.0, -0.35123273730278, 152.867111206055, 237.592041015625
ClC1[C@]2(Cl)C(C)(C)C(=C)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl, -0.0999319851398468, 0.289045125246048, -397.049438476562, 161.424026489258, 141.012664794922, -187.900360107422, -44.5053863525391, 4.64049386978149, -176.828643798828, 0.362460047006607, 558.473449707031, 12.778862953186, 0.130952432751656, -19.8207740783691, 0.0104197226464748, 49.1458778381348, 0.0, 0.0, 6.11284399032593, 38.8611373901367, 0.19543331861496, 57.3299713134766, 0.0, 71.8912811279297, 1.0, 445.356750488281, 2.06667518615723, 0.0, 0.710954904556274, 0.0, -0.89153116941452, 316.628570556641, 128.72819519043
Nc1cc(Cl)c(N)c(Cl)c1, -0.0868408903479576, 0.462457239627838, -183.776611328125, 158.106170654297, 78.5679244995117, -28.7059764862061, -33.2001762390137, 17.1898593902588, -70.2597122192383, 0.413554430007935, 341.882781982422, 6.07924222946167, 0.33808359503746, -12.6927738189697, 0.0449630916118622, 50.3900375366211, 0.142058074474335, 54.3102836608887, 12.3371992111206, 21.1207580566406, 0.138910114765167, 67.5933303833008, 2.33238887786865, 60.4456367492676, 0.857941925525665, 328.000152587891, 6.57186222076416, 2.0, 0.537542760372162, 2.0, -0.480699986219406, 205.508193969727, 176.802230834961
CCN(N=O)C(=N)NN(=O)=O, -0.0702062696218491, 0.483121573925018, -153.020034790039, 143.026443481445, 57.7631378173828, -11.2847805023193, -23.4696769714355, 8.33499431610107, -51.1539878845215, 0.42784371972084, 296.046478271484, 9.8664493560791, 0.311341375112534, -7.84581899642944, 0.0249329768121243, 31.8046703338623, 0.0700417682528496, 23.4146823883057, 7.28995990753174, 17.853551864624, 0.219564750790596, 53.9906806945801, 1.16004252433777, 47.8131675720215, 0.92995822429657, 310.881317138672, 2.78635549545288, 3.0, 0.516878426074982, 2.0, -0.457738161087036, 172.790390014648, 161.505615234375
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1, -0.0566502511501312, 0.642440974712372, -281.364837646484, 505.539764404297, 93.6719589233398, 145.812896728516, -28.9956455230713, 21.288143157959, -144.012680053711, 0.987698435783386, 786.904602050781, 24.4208984375, 0.196721315383911, -14.8410196304321, 0.041591715067625, 50.2837867736816, 0.240578100085258, 123.136566162109, 3.81240010261536, 39.3591003417969, 0.160878926515579, 168.304275512695, 0.485199421644211, 258.753509521484, 0.75942188501358, 388.699584960938, 10.8960409164429, 6.0, 0.357559025287628, 2.0, -0.549716591835022, 183.011627197266, 328.824523925781
ClC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl, -0.112271577119827, 0.208460718393326, -436.191955566406, 114.876022338867, 181.677261352539, -279.345153808594, -53.7878112792969, 6.12299394607544, -208.973739624023, 0.239781320095062, 551.067993164062, 8.40603542327881, 0.143333062529564, -25.7690200805664, 0.0127805573865771, 59.9108047485352, 0.0, 0.0, 9.19320487976074, 36.1939659118652, 0.199757322669029, 47.846736907959, 0.0, 55.0355682373047, 1.0, 479.086639404297, 2.93344449996948, 0.0, 0.791539311408997, 0.0, -0.910465717315674, 379.215881347656, 99.8707427978516
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, -0.079820804297924, 0.70151299238205, -1724.81604003906, 4053.7138671875, 308.206237792969, 409.535034179688, -81.1099472045898, 36.7072257995605, -1752.67260742188, 3.9892852306366, 5778.52978515625, 73.4192123413086, 0.0690142884850502, -82.4199066162109, 0.0361238121986389, 117.817169189453, 0.309344410896301, 314.340454101562, 1.10458207130432, 112.31078338623, 0.0462505519390106, 724.355407714844, 0.0, 4119.18310546875, 0.690655589103699, 701.809997558594, 37.3000640869141, 16.0, 0.29848700761795, 8.0, -1.69740235805511, 303.307708740234, 712.842712402344
O=N(=O)c1ccc2CCc3cccc1c23, -0.0334394909441471, 0.65147066116333, -97.7568740844727, 182.727035522461, 62.7126045227051, 128.503860473633, -14.184609413147, 12.6470775604248, -41.4672317504883, 0.430769622325897, 280.483917236328, 13.2812767028809, 0.1916214376688, -6.01693201065063, 0.029814837500453, 26.8316860198975, 0.0, 0.0, 7.44356775283813, 31.1587238311768, 0.196880087256432, 117.222320556641, 1.11449038982391, 77.510498046875, 1.0, 424.187377929688, 5.36473035812378, 0.0, 0.348529368638992, 0.0, -0.230456829071045, 147.841751098633, 276.345611572266
BrCCBr, -0.0873086899518967, 0.38436958193779, -49.9345169067383, 31.1766738891602, 50.3438987731934, -66.1325836181641, -24.9672584533691, 5.18107891082764, -14.279541015625, 0.109022557735443, 81.1111907958984, 6.95282793045044, 0.5, -7.1397705078125, 0.0181178562343121, 30.1483364105225, 0.0, 0.0, 44.6537132263184, 12.2871723175049, 0.168603703379631, 31.4322738647461, 0.535538256168365, 8.91544818878174, 1.0, 285.96533203125, 1.48160898685455, 0.0, 0.615630447864532, 0.0, -0.174617379903793, 176.048965454102, 109.916374206543
O.O.O.O.O.O.O.[Co+2].[O-]S(=O)(=O)[O-], , , , , , , , , , , , 10.2848978042603, , , , , , , , 28.5571022033691, , , , , , , , 11.0, , 7.0, , , 
O=C1c2ccccc2C(=O)c2ccc(C)c(N(=O)=O)c12, -0.0624939538538456, 0.526760399341583, -291.065307617188, 323.983215332031, 121.383811950684, 27.1058254241943, -31.6503028869629, 18.2678146362305, -147.411148071289, 0.639709293842316, 615.048522949219, 13.0108633041382, 0.236823976039886, -16.0294170379639, 0.0360700488090515, 49.9181175231934, 0.111226715147495, 56.3311958312988, 8.42385292053223, 36.7091369628906, 0.161840945482254, 135.111663818359, 1.0077565908432, 164.082550048828, 0.888773262500763, 450.122619628906, 9.25180435180664, 2.0, 0.473239600658417, 0.0, -0.574712455272675, 239.67399597168, 266.779815673828
COc1ccc(OC)c(/C=C/c2ccc(N)cc2)c1, -0.0371787585318089, 0.770545840263367, -203.538787841797, 683.517700195312, 91.6153869628906, 341.906311035156, -23.492603302002, 31.5613040924072, -128.612579345703, 1.08171665668488, 887.056457519531, 21.756519317627, 0.248343825340271, -14.8445615768433, 0.0499480701982975, 55.0539054870605, 0.0953743457794189, 60.2653694152832, 7.05840492248535, 42.1994819641113, 0.0884008780121803, 307.659942626953, 2.71438455581665, 431.902770996094, 0.904625654220581, 571.617004394531, 19.9430313110352, 1.0, 0.229454159736633, 1.0, -0.322115004062653, 144.988037109375, 486.894348144531
CC(=O)O.N=c1[nH]c(C)c2c3ccccc3[nH]c2c1C, , , , , , , , , , , , 22.6157264709473, , , , , , , , 43.3062744140625, , , , , , , , 5.0, , 3.0, , , 
O=N(=O)c1ccccc1Cl, -0.0663346871733665, 0.360126376152039, -131.206130981445, 73.8439331054688, 84.2745513916016, -101.523590087891, -24.0736408233643, 8.71937274932861, -47.6162567138672, 0.2034762352705, 205.050064086914, 6.048828125, 0.226421847939491, -8.73660945892334, 0.0240261480212212, 32.7930145263672, 0.0, 0.0, 14.8866147994995, 18.1111717224121, 0.267208397388458, 47.4304389953613, 1.15966153144836, 26.7988376617432, 1.0, 362.911834716797, 3.16436362266541, 0.0, 0.639873623847961, 0.0, -0.361537218093872, 232.217712402344, 130.694122314453
OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1, -0.0904435440897942, 0.564420998096466, -389.743988037109, 505.028167724609, 104.474029541016, 63.099796295166, -44.2943420410156, 27.0488662719727, -190.875473022461, 1.03120481967926, 894.772155761719, 18.178897857666, 0.199670165777206, -21.6929664611816, 0.0552304238080978, 71.3432083129883, 0.322286278009415, 157.838333129883, 6.65875053405762, 34.4011001586914, 0.131513312458992, 135.376892089844, 2.37401580810547, 247.335403442383, 0.677713751792908, 331.907440185547, 13.2470674514771, 4.0, 0.435579031705856, 3.0, -0.795808792114258, 213.322982788086, 276.422790527344
c1ccc2cc3ccc4cccc5ccc(c2c1)c3c45, -0.0215975791215897, 0.51987898349762, -196.360870361328, 212.621200561523, 143.795822143555, 21.7581806182861, -11.8196020126343, 17.7017097473145, -107.461463928223, 0.3885158598423, 408.982086181641, 13.118483543396, 0.0818469971418381, -6.46845626831055, 0.0323457643389702, 29.5213108062744, 0.0, 0.0, 1.09651446342468, 43.2015151977539, 0.0842571407556534, 155.703323364258, 1.50420010089874, 116.360168457031, 1.0, 547.26513671875, 9.68752861022949, 0.0, 0.480120986700058, 0.0, -0.358803927898407, 262.753479003906, 284.511657714844
OC=NNc1scc(n1)c1ccc(o1)N(=O)=O, , , , , , , , , , , , 13.9912424087524, , , , , , , , 28.5887584686279, , , , , , , , 4.0, , 2.0, , , 
ClCC(Cl)Cl, -0.0908041968941689, 0.401403367519379, -99.8985824584961, 66.9893951416016, 80.1150512695312, -72.140983581543, -33.2197113037109, 12.7210140228271, -36.5467910766602, 0.18311171233654, 166.887969970703, 4.53962087631226, 0.371445685625076, -12.1530628204346, 0.0347721725702286, 45.9407234191895, 0.0, 0.0, 25.9774417877197, 12.0603790283203, 0.390548408031464, 53.7230682373047, 9.997727394104, 24.5073280334473, 1.0, 365.838928222656, 4.65384197235107, 0.0, 0.598596632480621, 0.0, -0.273067116737366, 218.989944458008, 146.848968505859
OC1=NC(c2ccccc2)(c2ccccc2)C(=N1)O, -0.0684842467308044, 0.546346366405487, -435.104614257812, 524.007263183594, 146.681884765625, 52.7073822021484, -38.9418601989746, 33.2097702026367, -247.411407470703, 0.92153388261795, 959.111877441406, 15.7584838867188, 0.204854264855385, -22.1433200836182, 0.0584036335349083, 72.1516342163086, 0.266965419054031, 151.80322265625, 5.93319511413574, 38.2055168151855, 0.156459599733353, 176.652618408203, 2.20927906036377, 297.963684082031, 0.733034610748291, 416.821868896484, 18.8839092254639, 4.0, 0.453653663396835, 2.0, -0.76518714427948, 257.958862304688, 310.666229248047
COC(=O)C(C)(C)Oc1ccc(cc1)c1ccc(Cl)cc1, -0.0416990853846073, 0.628872871398926, -320.145629882812, 542.484985351562, 127.772079467773, 151.233551025391, -24.4671363830566, 18.304759979248, -187.846984863281, 0.924551486968994, 862.630615234375, 23.7945194244385, 0.223976761102676, -14.3562097549438, 0.0311966110020876, 42.7718963623047, 0.0671559721231461, 39.4040870666504, 0.988683640956879, 45.841480255127, 0.199655324220657, 216.509094238281, 0.0376733429729939, 318.3056640625, 0.932844042778015, 547.350708007812, 10.7404050827026, 2.0, 0.371127128601074, 0.0, -0.545620858669281, 217.760620117188, 368.994171142578
COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, -0.0974945724010468, 0.282014816999435, -302.925079345703, 118.984855651855, 134.970306396484, -189.024612426758, -42.2709312438965, 9.76814460754395, -131.339874267578, 0.274429202079773, 421.909942626953, 7.29562091827393, 0.354042232036591, -18.3274974822998, 0.0225294567644596, 52.0390739440918, 0.0329734981060028, 14.2963895797729, 5.06152582168579, 26.0223789215088, 0.135009005665779, 53.0144958496094, 0.560452342033386, 51.5885162353516, 0.967026472091675, 419.275756835938, 4.23519515991211, 0.0, 0.717985212802887, 0.0, -0.698672890663147, 311.298370361328, 122.273765563965
Cl.Nc1ccccc1c1ccccc1, , , , , , , , , , , , 12.8784837722778, , , , , , , , 32.4015159606934, , , , , , , , 1.0, , 1.0, , , 
ClC=C(Cl)CSC(=O)N(C(C)C)C(C)C, -0.0496166311204433, 0.641169190406799, -196.787139892578, 351.624908447266, 101.866584777832, 150.432250976562, -26.4361534118652, 12.9732103347778, -104.849830627441, 0.659946382045746, 548.412048339844, 24.6425189971924, 0.259790331125259, -14.0854034423828, 0.0243487376719713, 39.4093627929688, 0.0519744642078876, 27.6924266815186, 6.45892000198364, 38.0974807739258, 0.25451523065567, 182.018127441406, 0.720374405384064, 187.348693847656, 0.948025524616241, 505.115905761719, 6.91223478317261, 2.0, 0.358830809593201, 0.0, -0.369339466094971, 191.188049316406, 341.620300292969
Cl.Cn1c(=N)[nH]c2ncc(cc12)c1ccccc1, , , , , , , , , , , , 18.5916900634766, , , , , , , , 38.1283073425293, , , , , , , , 4.0, , 2.0, , , 
CC(=N)O, -0.0872416794300079, 0.682725489139557, -49.9428863525391, 107.469337463379, 19.7132568359375, 91.0941925048828, -21.7463111877441, 17.4472122192383, -12.4490222930908, 0.431144595146179, 157.412216186523, 5.46603488922119, 0.552041709423065, -5.42059803009033, 0.0699945837259293, 39.1935234069824, 0.366417199373245, 91.3350524902344, 17.9539775848389, 8.75596523284912, 0.346942931413651, 42.4198684692383, 7.62136220932007, 26.7883625030518, 0.633582770824432, 157.930114746094, 4.34898233413696, 2.0, 0.317274510860443, 2.0, -0.200360476970673, 79.0854873657227, 170.1796875
NNC(=O)c1ccncc1, -0.076829619705677, 0.647641241550446, -130.298477172852, 239.490737915039, 42.9933967590332, 103.144470214844, -26.8371887207031, 22.8656826019287, -45.5142784118652, 0.685615122318268, 369.789215087891, 8.61044883728027, 0.258414387702942, -9.37444019317627, 0.0654599741101265, 49.7028732299805, 0.27831095457077, 97.2162017822266, 8.54420375823975, 19.3295516967773, 0.230724766850471, 79.0225677490234, 1.94460344314575, 83.6559906005859, 0.72168904542923, 252.091644287109, 7.9871621131897, 4.0, 0.352358788251877, 2.0, -0.373019069433212, 123.081687927246, 226.226150512695
OC1=N[C@@H]2CCC3C4CC[C@H](C(=NC(C)(C)C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C1, -0.0339579358696938, 0.799876809120178, -269.801116943359, 1078.37414550781, 100.009963989258, 423.980438232422, -24.0056896209717, 30.7053718566895, -190.728973388672, 1.52544486522675, 1348.17517089844, 41.9954528808594, 0.182485312223434, -16.9702072143555, 0.0434351600706577, 54.7110633850098, 0.183000430464745, 129.367462158203, 2.5776994228363, 68.2885513305664, 0.11506749689579, 399.732055664062, 4.71941041946411, 762.328918457031, 0.816999554634094, 577.556884765625, 21.7063732147217, 4.0, 0.200123175978661, 2.0, -0.381654888391495, 141.471954345703, 565.452392578125
OCC1CO1, -0.0958565101027489, 0.747940599918365, -54.0420722961426, 160.36003112793, 19.9018745422363, 139.339126586914, -26.9350090026855, 20.1277980804443, -15.1854438781738, 0.570690453052521, 214.402099609375, 8.47524166107178, 0.515052974224091, -7.56854915618896, 0.0716309547424316, 47.0628089904785, 0.416443735361099, 117.017776489258, 16.3109531402588, 10.8847579956055, 0.275024473667145, 59.0551948547363, 12.7036104202271, 45.0600471496582, 0.583556294441223, 163.975234985352, 5.65577030181885, 2.0, 0.252059429883957, 1.0, -0.192325323820114, 70.8269348144531, 210.166061401367
COc1ccc(cc1)C(O)C=C, -0.0546818599104881, 0.691776692867279, -134.982467651367, 302.954803466797, 51.0350761413574, 156.072891235352, -22.2507648468018, 19.4057292938232, -54.9261322021484, 0.744519650936127, 437.937255859375, 15.0344839096069, 0.356545984745026, -9.05412673950195, 0.0476901084184647, 41.656494140625, 0.166544377803802, 67.7690887451172, 10.2149496078491, 27.2055168151855, 0.196094557642937, 114.543174743652, 4.06905651092529, 123.276268005371, 0.833455622196198, 339.143981933594, 7.89644527435303, 1.0, 0.308223307132721, 1.0, -0.331723093986511, 125.420097351074, 281.492980957031
CN(=O)=O, -0.0584584213793278, 0.55936998128891, -28.6999168395996, 36.4339065551758, 26.5510196685791, 29.1474514007568, -14.3499584197998, 6.58062124252319, -7.04505205154419, 0.148423328995705, 65.1338272094727, 4.53562116622925, 0.5, -3.52252602577209, 0.0268079321831465, 20.9305801391602, 0.0, 0.0, 26.4853439331055, 6.46437883377075, 0.333176523447037, 33.7059288024902, 4.1283130645752, 8.94353675842285, 1.0, 245.472900390625, 1.61536419391632, 0.0, 0.440629988908768, 0.0, -0.116916842758656, 108.162727355957, 137.310180664062
CC(=O)O.N=c1[nH]c2[nH]c3ccccc3c2cc1C, , , , , , , , , , , , 20.4293117523193, , , , , , , , 40.2126884460449, , , , , , , , 5.0, , 3.0, , , 
N=c1nc[nH][nH]1, -0.0732632279396057, 0.711244583129883, -75.2882461547852, 185.445373535156, 21.2077827453613, 114.498062133789, -19.8549423217773, 25.0929927825928, -20.4037380218506, 0.684279382228851, 260.733612060547, 7.21924209594727, 0.288775503635406, -5.3808536529541, 0.0925912335515022, 44.9479331970215, 0.249740287661552, 67.6816864013672, 11.3033313751221, 11.9207582473755, 0.196890890598297, 52.2377052307129, 7.81399965286255, 50.2572326660156, 0.750259697437286, 203.326599121094, 6.80040836334229, 4.0, 0.288755416870117, 4.0, -0.277807921171188, 78.2551116943359, 192.753173828125
CN(C)N, -0.0303155109286308, 0.884309470653534, -14.6015577316284, 111.610626220703, 6.78118228912354, 186.086486816406, -7.33953714370728, 12.7517719268799, -3.53511023521423, 0.461000919342041, 126.212188720703, 8.74565601348877, 0.515679061412811, -1.77693867683411, 0.052670419216156, 20.09130859375, 0.115690551698208, 28.0092620849609, 8.44452953338623, 11.0543441772461, 0.263350993394852, 51.8336524963379, 6.19871854782104, 27.0214920043945, 0.884309470653534, 214.095748901367, 3.08726787567139, 2.0, 0.115690551698208, 1.0, -0.0603108443319798, 28.0092620849609, 214.095748901367
Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1, , , , , , , , , , , , 18.7777252197266, , , , , , , , 50.9222755432129, , , , , , , , 3.0, , 3.0, , , 
Clc1cc(ccc1Oc1ccc(N(=O)=O)c(c1)C(=O)O)C(F)(F)F, -0.0969970896840096, 0.344717353582382, -870.710388183594, 458.045074462891, 305.542419433594, -212.067596435547, -66.2338714599609, 29.4887752532959, -594.559265136719, 0.670790314674377, 1328.75549316406, 15.8114490509033, 0.168365985155106, -45.2273979187012, 0.0431852340698242, 95.7226486206055, 0.225986480712891, 154.313491821289, 4.39210271835327, 38.2685508728027, 0.214147239923477, 160.733367919922, 0.0, 312.773284912109, 0.774013519287109, 528.530395507812, 20.13623046875, 2.0, 0.655282616615295, 1.0, -1.27512359619141, 447.455749511719, 235.388153076172
Cc1cc2ncccc2c2[nH]c(=N)n(C)c12, -0.0561638996005058, 0.67167729139328, -163.870666503906, 335.244018554688, 59.035831451416, 145.596298217773, -23.8157711029053, 18.2681865692139, -69.4878082275391, 0.790594220161438, 499.114685058594, 17.078483581543, 0.23630228638649, -10.0988531112671, 0.0430812239646912, 42.0839576721191, 0.193714559078217, 82.1428298950195, 11.6922569274902, 33.5215148925781, 0.160922482609749, 120.774566650391, 2.49195432662964, 142.15705871582, 0.806285440921783, 341.897735595703, 7.74645185470581, 4.0, 0.328322678804398, 2.0, -0.386450469493866, 139.222137451172, 284.818420410156
NNc1scc(n1)c1ccc(N)cc1, -0.0575136877596378, 0.663313329219818, -213.551818847656, 420.722839355469, 65.099853515625, 143.624557495117, -25.289966583252, 26.5541877746582, -93.9031829833984, 0.956795334815979, 634.274658203125, 16.2648983001709, 0.209673345088959, -11.1205253601074, 0.0603887401521206, 51.8441543579102, 0.161421418190002, 70.9803619384766, 4.57596397399902, 32.4751014709473, 0.0993306338787079, 128.25456237793, 2.02380275726318, 185.000595092773, 0.838578581809998, 368.740478515625, 11.6764297485352, 4.0, 0.336686670780182, 4.0, -0.485653191804886, 148.048141479492, 291.672698974609
Nc1ccc(C)c(N)c1, -0.0402693822979927, 0.740589678287506, -69.428466796875, 198.211090087891, 28.8822174072266, 160.556747436523, -13.4368238449097, 18.3549499511719, -23.1664352416992, 0.594027161598206, 267.639556884766, 9.61207008361816, 0.377007991075516, -4.48351097106934, 0.0550087243318558, 31.7917747497559, 0.11351166665554, 37.8758277893066, 7.77266120910645, 21.1879291534424, 0.154730126261711, 82.4557418823242, 3.27918362617493, 66.1377716064453, 0.886488318443298, 295.797607421875, 6.12455940246582, 2.0, 0.259410351514816, 2.0, -0.208073109388351, 86.5583419799805, 247.115097045898
Cl.Cl.Nc1ccccc1N, , , , , , , , , , , , 10.4520702362061, , , , , , , , 23.7879295349121, , , , , , , , 2.0, , 2.0, , , 
Cl.Cl.Cl.Cl.Nc1cc(ccc1N)c1ccc(N)c(N)c1, , , , , , , , , , , , 18.7177257537842, , , , , , , , 46.2422752380371, , , , , , , , 4.0, , 4.0, , , 
Brc1c(Br)c(Br)c(Br)c(c1Br)c1c(Br)cc(Br)c(Br)c1Br, -0.0869176089763641, 0.0838975608348846, -515.827087402344, 47.2399520874023, 362.542419433594, -523.525268554688, -54.6783218383789, 4.09493732452393, -324.497619628906, 0.0750934481620789, 563.067016601562, 12.7032070159912, 0.110931016504765, -34.397159576416, 0.00650938367471099, 58.7732582092285, 0.0, 0.0, 7.8472957611084, 49.2367935180664, 0.107774540781975, 33.2019920349121, 0.671094059944153, 29.7178115844727, 1.0, 629.082214355469, 2.57605218887329, 0.0, 0.916102468967438, 0.0, -0.819967687129974, 576.3037109375, 52.7784614562988
NN=C(O)c1ccccc1, -0.0716475620865822, 0.587062060832977, -161.095474243164, 229.024810791016, 59.0011749267578, 65.8183212280273, -27.0825366973877, 24.0328426361084, -60.8935432434082, 0.605891108512878, 390.120269775391, 8.08565616607666, 0.332759171724319, -10.2371072769165, 0.0635795146226883, 51.1153793334961, 0.228024378418922, 86.1924514770508, 9.44817352294922, 20.656343460083, 0.212690487504005, 83.8802795410156, 5.09567642211914, 86.5706024169922, 0.771975636482239, 291.804168701172, 9.0843334197998, 3.0, 0.412937939167023, 2.0, -0.426182270050049, 156.089157104492, 221.907470703125
Clc1ccc(N)c(N)c1, -0.0621903538703918, 0.57327789068222, -116.961433410645, 157.131317138672, 46.8844795227051, 48.5786094665527, -20.6141300201416, 17.769947052002, -38.7690048217773, 0.474046289920807, 274.092742919922, 6.75244903564453, 0.364190459251404, -6.83293056488037, 0.0536097921431065, 38.3840751647949, 0.101027503609657, 33.4874153137207, 4.75174856185913, 19.607551574707, 0.150138646364212, 62.9867515563965, 2.68034934997559, 52.0840492248535, 0.898972511291504, 297.980895996094, 5.89017391204834, 2.0, 0.426722079515457, 2.0, -0.352858573198318, 141.444839477539, 190.023452758789
NN.OS(=O)(=O)O, , , , , , , , , , , , 10.3952417373657, , , , , , , , 12.3087577819824, , , , , , , , 6.0, , 4.0, , , 
[Na+].[Na+].Cc1ccc(/N=N/c2c3ccc(cc3cc(c2[O-])S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , , , , , , , , , , , 31.49289894104, , , , , , , , 101.8291015625, , , , , , , , 8.0, , 1.0, , , 
O=NN1CCCCCC1, -0.0222442038357258, 0.795959234237671, -34.4235038757324, 134.285461425781, 25.9238090515137, 210.985641479492, -7.9288067817688, 9.08636379241943, -12.2700414657593, 0.37673681974411, 168.708969116211, 14.7364835739136, 0.344212561845779, -2.82617354393005, 0.0254917200654745, 17.0151710510254, 0.0, 0.0, 2.12895846366882, 21.5635166168213, 0.0949890539050102, 101.128318786621, 2.20011615753174, 47.8652114868164, 1.0, 356.443725585938, 3.23877716064453, 1.0, 0.204040735960007, 0.0, -0.0965748652815819, 72.7290420532227, 283.714691162109
CCCCCC, -0.00363087258301675, 0.943080544471741, -6.27626705169678, 103.98950958252, 5.72489023208618, 281.03857421875, -1.15150082111359, 7.33628559112549, -1.99046552181244, 0.327896118164062, 110.265777587891, 15.3048982620239, 0.187427252531052, -0.365188807249069, 0.023132523521781, 8.48778629302979, 0.0, 0.0, 1.47947788238525, 19.8951015472412, 0.0759071484208107, 94.8539123535156, 1.18553042411804, 32.9794006347656, 1.0, 317.141632080078, 2.32664155960083, 0.0, 0.0569194480776787, 0.0, -0.0197901092469692, 18.0515251159668, 299.090087890625
Cl.NNc1ccccc1, , , , , , , , , , , , 8.93886280059814, , , , , , , , 20.9411373138428, , , , , , , , 2.0, , 2.0, , , 
CC(=O)OC=C, -0.0618737787008286, 0.698792576789856, -59.0301742553711, 136.948287963867, 29.3594398498535, 124.128395080566, -19.3173542022705, 12.1406850814819, -18.4295654296875, 0.438647419214249, 195.978469848633, 9.43324184417725, 0.456663727760315, -6.0309910774231, 0.038886796683073, 31.4580402374268, 0.222335457801819, 69.4144287109375, 9.11669063568115, 12.6447582244873, 0.418607264757156, 68.1130447387695, 3.08052444458008, 42.7560577392578, 0.777664542198181, 242.791412353516, 3.79039287567139, 2.0, 0.301207453012466, 0.0, -0.189074531197548, 94.0387268066406, 218.167114257812
CCCN(N)C=O, -0.057105977088213, 0.773920655250549, -59.4419403076172, 203.483169555664, 22.2613563537598, 171.909591674805, -17.9195423126221, 18.0454578399658, -18.6525554656982, 0.648459911346436, 262.925109863281, 11.8900699615479, 0.338021546602249, -5.62305402755737, 0.0575072467327118, 35.9650001525879, 0.275206387042999, 86.3582611083984, 15.55637550354, 16.7099304199219, 0.241918325424194, 76.2056427001953, 6.01032400131226, 63.8519020080566, 0.724793612957001, 227.436248779297, 5.6625657081604, 3.0, 0.226079359650612, 1.0, -0.189429506659508, 70.9424667358398, 242.85205078125
Cl.Cl.Clc1cc(ccc1N)Cc1ccc(N)c(Cl)c1, , , , , , , , , , , , 15.6648979187012, , , , , , , , 43.1351013183594, , , , , , , , 2.0, , 2.0, , , 
N.O=[N+]N([O-])c1ccccc1, , , , , , , , , , , , 8.45486259460449, , , , , , , , 21.4651374816895, , , , , , , , 0.0, , 1.0, , , 
OC1CC2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]12O)[C@H](C)[C@H](O)CCC(C)(C)O, -0.0609662607312202, 0.776544511318207, -493.805358886719, 1716.05456542969, 135.759796142578, 431.106994628906, -47.5203475952148, 32.2653312683105, -384.898162841797, 2.20161318778992, 2209.85986328125, 49.0591087341309, 0.13845020532608, -37.0398902893066, 0.0413948260247707, 79.7856826782227, 0.257008612155914, 200.326187133789, 0.0, 81.6708908081055, 0.0744908526539803, 471.787536621094, 1.25074863433838, 1337.58422851562, 0.742991387844086, 579.127075195312, 25.1493167877197, 6.0, 0.223455503582954, 5.0, -0.633527874946594, 174.173110961914, 605.280090332031
C=CC#N, -0.0631393864750862, 0.655724823474884, -38.3933181762695, 73.1259613037109, 35.9363708496094, 100.624130249023, -20.3992710113525, 16.9713859558105, -12.4042329788208, 0.226337909698486, 111.51927947998, 3.93962097167969, 0.745722830295563, -6.59066009521484, 0.0525294728577137, 37.3706588745117, 0.194080784916878, 62.7042274475098, 46.7599716186523, 8.38037872314453, 0.416630834341049, 68.4463348388672, 28.2096347808838, 23.6257629394531, 0.805919229984283, 260.37890625, 5.48316860198975, 1.0, 0.344275176525116, 0.0, -0.118834175169468, 111.2294921875, 211.853622436523
Clc1ccc(cc1)c1ccc(cc1)COC(C)(C)C(=O)O, -0.0570455826818943, 0.554219484329224, -442.74658203125, 550.447570800781, 173.7314453125, 67.6961822509766, -35.6123580932617, 22.0951671600342, -276.397369384766, 0.881733357906342, 993.194152832031, 21.8785190582275, 0.226218432188034, -22.2320442199707, 0.0353931002318859, 57.7075233459473, 0.14836585521698, 92.6216812133789, 1.69436287879944, 45.841480255127, 0.182699471712112, 215.992736816406, 0.344739109277725, 343.6328125, 0.85163414478302, 531.6572265625, 13.7935476303101, 3.0, 0.445780485868454, 1.0, -0.709212779998779, 278.291381835938, 345.987548828125
O=NN(C)C(=N)NN(=O)=O, -0.0733166635036469, 0.506230413913727, -142.48860168457, 146.084457397461, 58.4788665771484, 4.28828191757202, -25.2313213348389, 11.0984210968018, -49.0362701416016, 0.424489259719849, 288.573059082031, 7.68003511428833, 0.328821033239365, -8.68314933776855, 0.0322495698928833, 36.3297424316406, 0.0973070487380028, 33.4874153137207, 11.0113668441772, 14.7599649429321, 0.231578692793846, 59.9546432495117, 0.655455410480499, 50.273754119873, 0.902692973613739, 310.654296875, 3.81942963600159, 3.0, 0.493769586086273, 2.0, -0.414040505886078, 169.926712036133, 174.214996337891
Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, -0.120421901345253, 0.172390818595886, -315.974945068359, 65.817512512207, 124.885986328125, -254.524887084961, -46.778865814209, 11.0755338668823, -122.743034362793, 0.16943271458149, 381.792449951172, 3.19320702552795, 0.362385421991348, -18.1716289520264, 0.0285115260630846, 57.8543968200684, 0.145253390073776, 56.424861907959, 10.1861610412598, 22.9287929534912, 0.221260190010071, 26.0137252807617, 6.26525259017944, 25.5673484802246, 0.854746580123901, 332.033264160156, 4.30238103866577, 0.0, 0.827609181404114, 1.0, -0.813408017158508, 321.491516113281, 66.9666137695312
N=c1ccc2c([nH]1)[nH]c1ccccc21, -0.0422492660582066, 0.734457314014435, -125.98477935791, 348.457916259766, 48.6504974365234, 200.710601806641, -18.0840473175049, 23.6920967102051, -53.9255485534668, 0.814092636108398, 474.442687988281, 15.5316905975342, 0.264376759529114, -7.74055576324463, 0.0553511939942837, 41.7761421203613, 0.120140351355076, 51.4239463806152, 9.67866706848145, 31.3283081054688, 0.169619515538216, 134.561111450195, 6.51404666900635, 149.151214599609, 0.879859626293182, 376.608306884766, 10.14098072052, 3.0, 0.265542656183243, 3.0, -0.294334769248962, 113.660827636719, 314.371429443359
CCCCOCCOCCOCc1cc2OCOc2cc1CCC, -0.0447318255901337, 0.818861722946167, -259.410247802734, 1172.70153808594, 79.8423538208008, 423.393310546875, -29.6980686187744, 25.1130104064941, -172.225997924805, 1.76634657382965, 1432.11181640625, 42.3762092590332, 0.175373822450638, -19.7169513702393, 0.0378257185220718, 54.8110771179199, 0.122638054192066, 81.4210739135742, 1.94283998012543, 57.4537887573242, 0.07382932305336, 360.938934326172, 0.359884053468704, 778.572570800781, 0.877361953258514, 582.492553710938, 16.6728687286377, 3.0, 0.181138262152672, 0.0, -0.390728920698166, 120.260162353516, 543.653442382812
OCCN(CCO)CCO, -0.0748240426182747, 0.807110548019409, -98.8046340942383, 413.429931640625, 23.1243724822998, 212.669647216797, -25.9072856903076, 21.5869922637939, -34.210391998291, 1.19404625892639, 512.234558105469, 18.3781051635742, 0.266599297523499, -8.97021102905273, 0.0623464025557041, 47.4942779541016, 0.322014600038528, 111.495239257812, 5.58803939819336, 24.0678958892822, 0.141803056001663, 96.7597045898438, 1.74729454517365, 143.147125244141, 0.677985370159149, 234.74755859375, 7.47434091567993, 4.0, 0.19288943707943, 3.0, -0.285362273454666, 66.7865753173828, 279.456207275391
O=N(=O)c1ccc(o1)c1csc(n1)N=C(O)C(F)(F)F, , , , , , , , , , , , 16.0738277435303, , , , , , , , 29.5861721038818, , , , , , , , 3.0, , 1.0, , , 
OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(c1)c1ccccc1, -0.0500241219997406, 0.710387289524078, -629.310852050781, 1543.62854003906, 201.866638183594, 351.295806884766, -41.7640838623047, 32.958065032959, -525.398315429688, 1.84892523288727, 2172.939453125, 42.9170379638672, 0.132708176970482, -34.8679504394531, 0.0394764617085457, 74.7221450805664, 0.201690569519997, 168.387191772461, 0.767213761806488, 73.2429656982422, 0.101643837988377, 495.156066894531, 0.882251024246216, 1288.74279785156, 0.798309445381165, 666.491638183594, 27.5159912109375, 4.0, 0.289612710475922, 2.0, -0.753775060176849, 241.791519165039, 593.087341308594
ClCOCc1ccc(COCCl)cc1, -0.0666285157203674, 0.560558438301086, -277.640686035156, 354.162780761719, 110.004829406738, 60.5982627868652, -33.3361511230469, 21.8929500579834, -138.911575317383, 0.707860350608826, 631.803466796875, 17.7904834747314, 0.280671060085297, -16.6790294647217, 0.0437571406364441, 55.2290992736816, 0.0622708313167095, 31.1558780670166, 4.73197031021118, 31.5655155181885, 0.116886273026466, 140.323867797852, 3.51785111427307, 177.197769165039, 0.937729179859161, 469.172698974609, 10.9536685943604, 2.0, 0.439441531896591, 0.0, -0.554916679859161, 219.865158081055, 280.463439941406
CN(C=O)/N=C/CCCCC, -0.0354543291032314, 0.800784766674042, -79.1994934082031, 318.357940673828, 41.6201095581055, 274.964233398438, -16.205394744873, 15.708909034729, -36.2003479003906, 0.69650673866272, 397.557434082031, 20.4293117523193, 0.325070351362228, -7.40713024139404, 0.0343681126832962, 31.9143047332764, 0.141986817121506, 64.899055480957, 12.516321182251, 27.7506885528564, 0.239992961287498, 167.300216674805, 3.25295305252075, 145.514419555664, 0.858013212680817, 392.178985595703, 7.18019723892212, 3.0, 0.199215218424797, 0.0, -0.173273459076881, 91.0569000244141, 366.021148681641
FC=C, -0.0557728186249733, 0.589924037456512, -36.4824485778809, 52.4826583862305, 39.6869316101074, 55.9496688842773, -17.3505897521973, 12.8206958770752, -11.3494710922241, 0.16870354115963, 88.9651031494141, 4.48262119293213, 0.752966582775116, -5.39766407012939, 0.0412116497755051, 30.1712856292725, 0.185250625014305, 57.6303558349609, 43.3937301635742, 6.07737922668457, 0.329684108495712, 57.0925369262695, 9.68548679351807, 16.3270397186279, 0.814749360084534, 253.463623046875, 3.98844146728516, 0.0, 0.410075932741165, 0.0, -0.117271468043327, 127.572158813477, 183.521835327148
OC(=O)/C=C/c1ccc(O)c(O)c1, -0.110013112425804, 0.575502097606659, -247.588073730469, 335.6611328125, 66.0249328613281, 59.5532073974609, -43.3871040344238, 29.9634819030762, -97.6440811157227, 0.851108372211456, 583.249206542969, 9.70365619659424, 0.241906017065048, -17.1110591888428, 0.0759759396314621, 73.3505859375, 0.562346518039703, 221.778900146484, 6.76520299911499, 24.3823432922363, 0.191587507724762, 89.511604309082, 2.98848366737366, 132.378448486328, 0.437653481960297, 172.602310180664, 11.8170347213745, 2.0, 0.424497902393341, 3.0, -0.627788722515106, 167.414001464844, 226.967208862305
OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl, -0.0710064098238945, 0.533701837062836, -418.017059326172, 478.441680908203, 173.454803466797, 41.1097602844238, -43.3070755004883, 20.0627689361572, -254.950180053711, 0.78445440530777, 896.458740234375, 19.0188980102539, 0.224032878875732, -26.4131488800049, 0.0328949727118015, 63.3698463439941, 0.161692067980766, 98.6166000366211, 3.4835901260376, 38.9811019897461, 0.198114201426506, 198.527801513672, 0.112147636711597, 291.803375244141, 0.838307917118073, 511.287170410156, 12.2363586425781, 2.0, 0.466298162937164, 1.0, -0.685382008552551, 284.397003173828, 325.506774902344
NNCCO, -0.0874404832720757, 0.726860284805298, -101.607574462891, 270.390930175781, 44.3752403259277, 182.88005065918, -35.2444305419922, 31.3161602020264, -40.9547233581543, 0.670832693576813, 371.998504638672, 7.42565584182739, 0.427302539348602, -14.2058877944946, 0.0776945576071739, 66.5605850219727, 0.381151854991913, 153.629974365234, 19.8721256256104, 11.8563442230225, 0.227306678891182, 118.088264465332, 9.89606761932373, 108.985832214355, 0.618848145008087, 249.437652587891, 12.6225299835205, 3.0, 0.273139744997025, 3.0, -0.25208568572998, 110.093788146973, 292.973846435547
ClCOCCOCCl, -0.0925586670637131, 0.49276140332222, -173.998992919922, 169.032867431641, 59.8743171691895, -4.97391033172607, -31.8003005981445, 12.7289009094238, -59.7806854248047, 0.491990804672241, 343.031860351562, 13.4176559448242, 0.357280254364014, -10.9256019592285, 0.0370490252971649, 44.5292015075684, 0.0946617722511292, 32.5228652954102, 5.65726470947266, 18.3383445739746, 0.147497594356537, 58.1654357910156, 0.556632041931152, 58.0744743347168, 0.905338227748871, 311.046264648438, 4.37325763702393, 2.0, 0.507238566875458, 0.0, -0.506445348262787, 174.271530151367, 169.297607421875
Cl.Cc1cccc(N)c1, , , , , , , , , , , , 10.6920700073242, , , , , , , , 22.2679290771484, , , , , , , , 1.0, , 1.0, , , 
ClCC(Cl)CCl, -0.111809693276882, 0.340750575065613, -95.4623107910156, 49.3422317504883, 53.4174919128418, -90.6618804931641, -31.8270454406738, 5.21850538253784, -27.1737022399902, 0.173341244459152, 144.804534912109, 6.72603511810303, 0.336679548025131, -9.0596866607666, 0.0183328203856945, 37.0455513000488, 0.0, 0.0, 21.8762626647949, 15.1539649963379, 0.192337721586227, 27.6102504730225, 0.0, 14.0454502105713, 1.0, 284.653717041016, 1.48546695709229, 0.0, 0.659249424934387, 0.0, -0.335362941026688, 187.657806396484, 96.9959182739258
[Cl-].C.[Hg+], , , , , , , , , , , , 9.40603542327881, , , , , , , , 12.9739646911621, , , , , , , , 0.0, , 0.0, , , 
Cl.CCCCCNN, , , , , , , , , , , , 15.4981050491333, , , , , , , , 23.1818943023682, , , , , , , , 2.0, , 2.0, , , 
Cl.ClCc1cccnc1, , , , , , , , , , , , 9.81244945526123, , , , , , , , 20.6875514984131, , , , , , , , 1.0, , 0.0, , , 
COC1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)C(=C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(/C=N/N1CCN(C)CC1)c(O)c4c3C2=O, -0.0602600872516632, 0.7637078166008, -1442.9111328125, 4663.5595703125, 287.370330810547, 581.633422851562, -66.4547576904297, 43.2280387878418, -1591.24072265625, 4.22883939743042, 6106.470703125, 78.2660064697266, 0.0707463249564171, -73.2862319946289, 0.0391984805464745, 109.682800292969, 0.226588860154152, 249.881942749023, 0.46944260597229, 128.377990722656, 0.0467022433876991, 928.795043945312, 0.0704986825585365, 5142.96826171875, 0.773411154747009, 852.916931152344, 47.6718330383301, 12.0, 0.236292153596878, 6.0, -1.30840814113617, 260.582733154297, 842.216186523438
CC(=NNc1ccccc1)O, -0.0490307994186878, 0.656968832015991, -128.41633605957, 245.941314697266, 50.9309349060059, 120.967170715332, -18.8926563262939, 18.6551628112793, -49.4816665649414, 0.638274431228638, 374.357635498047, 11.5920696258545, 0.357497870922089, -7.27975988388062, 0.048414446413517, 37.5478172302246, 0.146575376391411, 56.4787521362305, 11.8712015151978, 23.7499294281006, 0.225571036338806, 97.5422744750977, 5.24957847595215, 94.7666473388672, 0.853424608707428, 328.843475341797, 7.18824863433838, 3.0, 0.343031138181686, 2.0, -0.333269983530045, 132.177520751953, 253.14469909668
CCOc1ccc(N=C(C)O)cc1N, -0.0436015017330647, 0.756677329540253, -160.590911865234, 499.400756835938, 59.0037498474121, 252.793609619141, -21.4708862304688, 22.5491771697998, -79.0805206298828, 1.0141464471817, 659.991638183594, 17.8808975219727, 0.259790599346161, -10.5730066299438, 0.0457912161946297, 44.0200653076172, 0.174262285232544, 85.8127746582031, 6.10379648208618, 30.7391014099121, 0.163485750555992, 183.488067626953, 3.50452375411987, 245.92219543457, 0.825737714767456, 406.621795654297, 11.1039943695068, 3.0, 0.243322640657425, 2.0, -0.326116234064102, 119.82048034668, 372.614105224609
OC(=O)CSc1nc(Cl)cc(=Nc2cccc(C)c2C)[nH]1, -0.0627260506153107, 0.606307923793793, -461.203704833984, 710.279541015625, 145.44140625, 129.229370117188, -38.1253318786621, 26.3172378540039, -280.322845458984, 1.1685938835144, 1171.48327636719, 25.9757251739502, 0.171673163771629, -23.1728420257568, 0.043298676609993, 64.4425659179688, 0.208495125174522, 126.724792480469, 2.81120753288269, 46.6262741088867, 0.139542371034622, 223.987930297852, 1.20681536197662, 431.712860107422, 0.791504859924316, 481.082183837891, 15.9958009719849, 5.0, 0.39369210600853, 3.0, -0.758799612522125, 239.288818359375, 368.518188476562
Nc1ccc(cc1)c1ccccc1, -0.0384073182940483, 0.667677164077759, -122.231079101562, 245.577178955078, 66.1116027832031, 149.576263427734, -17.1306076049805, 22.2112216949463, -54.5180625915527, 0.550591170787811, 367.808258056641, 11.3652772903442, 0.366758733987808, -7.64067125320435, 0.0497982054948807, 39.3418273925781, 0.0830037444829941, 37.0217056274414, 13.5780344009399, 29.554723739624, 0.150490432977676, 132.826293945312, 4.54096937179565, 109.533447265625, 0.916996240615845, 409.002838134766, 9.90675067901611, 1.0, 0.332322835922241, 1.0, -0.274045646190643, 148.224136352539, 297.800415039062
Oc1ccc2OCOc2c1, -0.0841025933623314, 0.677574992179871, -118.091110229492, 248.168014526367, 39.4516220092773, 124.230949401855, -29.4189701080322, 24.2827644348145, -41.30810546875, 0.709459722042084, 366.259124755859, 10.3912420272827, 0.344112575054169, -10.290714263916, 0.0694192722439766, 53.7017364501953, 0.355887293815613, 124.488876342773, 12.1323194503784, 18.7267570495605, 0.207999840378761, 82.9074325561523, 8.03401374816895, 86.8088226318359, 0.644112706184387, 225.309722900391, 8.4940767288208, 0.0, 0.322425037622452, 1.0, -0.33759742975235, 112.783821105957, 237.014770507812
Nc1cccc2ccccc12, -0.0320574045181274, 0.646483898162842, -86.3502807617188, 157.910934448242, 42.287727355957, 101.326347351074, -11.0874300003052, 16.7721862792969, -29.8652591705322, 0.456572413444519, 244.261215209961, 9.17886257171631, 0.427527099847794, -3.8347179889679, 0.0484938994050026, 27.8596153259277, 0.0565440207719803, 19.5564136505127, 8.36089706420898, 24.7011375427246, 0.175745636224747, 77.332633972168, 4.093909740448, 54.6153564453125, 0.943455994129181, 326.305358886719, 5.80085802078247, 1.0, 0.353516131639481, 1.0, -0.249667033553123, 122.267707824707, 223.594055175781
COc1ccccc1N(=O)=O, -0.052155677229166, 0.549085319042206, -120.277519226074, 146.463653564453, 53.1971588134766, 33.7192878723145, -17.914249420166, 11.4185352325439, -41.3125, 0.426415383815765, 266.741180419922, 10.8244485855103, 0.445908278226852, -6.15312337875366, 0.0332440100610256, 29.33278465271, 0.0312584191560745, 10.7365322113037, 4.78750848770142, 20.4935512542725, 0.201315388083458, 64.778938293457, 0.60778534412384, 50.3068237304688, 0.968741595745087, 332.739959716797, 3.92199850082397, 0.0, 0.450914710760117, 0.0, -0.350176870822906, 154.878601074219, 188.597885131836
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, -0.114199325442314, 0.0907703042030334, -258.998809814453, 25.8563938140869, 129.909103393555, -309.371368408203, -43.1664695739746, 4.30939912796021, -97.8995666503906, 0.0684045404195786, 284.855194091797, 2.51999998092651, 0.16666667163372, -16.3165950775146, 0.0114007573574781, 47.4758682250977, 0.0, 0.0, 9.48900604248047, 23.6399993896484, 0.16666667163372, 12.9690980911255, 0.843872129917145, 9.77351856231689, 1.0, 377.992340087891, 1.62891972064972, 0.0, 0.909229695796967, 0.0, -0.685195922851562, 343.681854248047, 34.3104782104492
OC(=N)Nc1ccc(C)cc1, -0.0716913118958473, 0.622492730617523, -150.617645263672, 248.361801147461, 47.9864082336426, 87.3447265625, -25.5601253509521, 18.3132705688477, -53.6997566223145, 0.696607828140259, 398.979461669922, 11.5920696258545, 0.300135612487793, -9.11295890808105, 0.0513652563095093, 43.8733940124512, 0.295676231384277, 105.417541503906, 10.7271394729614, 23.7499294281006, 0.197282612323761, 79.1274490356445, 4.30755949020386, 88.5485076904297, 0.704323768615723, 251.112762451172, 6.52923631668091, 3.0, 0.377507299184799, 3.0, -0.422453999519348, 134.592788696289, 221.937515258789
Cl.CCCNN, , , , , , , , , , , , 11.1252765655518, , , , , , , , 16.994722366333, , , , , , , , 2.0, , 2.0, , , 
ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1, -0.0847485437989235, 0.570533990859985, -400.496032714844, 532.048156738281, 159.654571533203, 86.0111541748047, -51.6723899841309, 27.0184555053711, -244.188110351562, 0.872618973255157, 932.544189453125, 24.5489330291748, 0.216754674911499, -31.5053882598877, 0.0443133115768433, 78.6908493041992, 0.247459918260574, 150.879821777344, 10.3334798812866, 44.3730659484863, 0.169248566031456, 212.096801757812, 4.99795818328857, 324.397308349609, 0.752540051937103, 458.834350585938, 16.4735355377197, 3.0, 0.429466009140015, 1.0, -0.656858623027802, 261.851501464844, 347.862670898438
OCc1ccc(NN=C(C)O)cc1, -0.0610589571297169, 0.699929475784302, -162.980728149414, 380.160705566406, 51.4714279174805, 165.606842041016, -25.2883701324463, 23.6658058166504, -67.5006103515625, 0.917900800704956, 543.141418457031, 13.7784843444824, 0.298197209835052, -10.4735107421875, 0.05714126303792, 48.9541778564453, 0.244544759392738, 101.281425476074, 7.92333316802979, 27.6455154418945, 0.167110800743103, 120.059684753418, 3.56005048751831, 157.448547363281, 0.755455255508423, 312.881713867188, 9.80150413513184, 4.0, 0.300070524215698, 3.0, -0.393518179655075, 124.27815246582, 289.885009765625
C=CC1CCC=CC1, -0.020508075132966, 0.738236784934998, -46.6678123474121, 131.61474609375, 34.57373046875, 173.164031982422, -7.45321655273438, 11.4032955169678, -16.9604072570801, 0.362147718667984, 178.282562255859, 13.118483543396, 0.208656489849091, -2.70871043205261, 0.0313770100474358, 18.8565120697021, 0.0, 0.0, 4.51463222503662, 22.0815162658691, 0.116024285554886, 97.5064544677734, 2.36649250984192, 47.8325347900391, 1.0, 363.428375244141, 4.1442813873291, 0.0, 0.26176318526268, 0.0, -0.128409937024117, 95.1321716308594, 268.296203613281
c1cc(OCC2OC2)cc(c1)OCC1OC1, -0.0712376311421394, 0.70640242099762, -234.140197753906, 563.3466796875, 78.0402145385742, 212.827560424805, -36.727596282959, 23.8989562988281, -120.714370727539, 1.09267926216125, 797.486877441406, 22.9688987731934, 0.239195823669434, -18.9354438781738, 0.0463549308478832, 60.6265525817871, 0.186484217643738, 96.144645690918, 9.08724212646484, 33.6631011962891, 0.0680282711982727, 187.766555786133, 0.115527451038361, 290.441558837891, 0.813515782356262, 419.419860839844, 12.3214540481567, 2.0, 0.293597549200058, 0.0, -0.454143345355988, 151.36848449707, 364.196044921875
CCCCN(N)CCCC, -0.0166719947010279, 0.902984619140625, -32.8900756835938, 306.129180908203, 16.0592479705811, 327.914672851562, -6.78312683105469, 14.5925779342651, -13.3815746307373, 0.752423584461212, 339.019256591797, 21.8641395568848, 0.322016716003418, -2.75976610183716, 0.035866554826498, 21.3757038116455, 0.0523379966616631, 21.2941074371338, 5.72844219207764, 29.6158599853516, 0.164783552289009, 149.47380065918, 4.03540229797363, 124.550964355469, 0.947661995887756, 385.563415527344, 5.93709993362427, 2.0, 0.0970153585076332, 1.0, -0.0808392986655235, 39.4714279174805, 367.386077880859
COc1cc(C=NNC(=O)c2ccncc2)ccc1O, -0.0609397254884243, 0.70449823141098, -307.328277587891, 732.693481445312, 103.826820373535, 242.434417724609, -36.1222839355469, 31.6233711242676, -182.170166015625, 1.23608291149139, 1040.02172851562, 19.0656909942627, 0.203896135091782, -21.4116401672363, 0.0533498786389828, 67.7456588745117, 0.248076409101486, 147.048370361328, 3.84986233711243, 39.0143089294434, 0.142772987484932, 247.530868530273, 0.50737202167511, 434.307220458984, 0.751923620700836, 445.705963134766, 18.7448902130127, 4.0, 0.29550176858902, 2.0, -0.518474936485291, 175.159957885742, 417.594360351562
BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr, -0.0910608619451523, 0.380473911762238, -800.2919921875, 491.488983154297, 286.689392089844, -162.618026733398, -61.9452171325684, 17.7623977661133, -544.408020019531, 0.722499847412109, 1291.78100585938, 38.324104309082, 0.148298472166061, -42.1389579772949, 0.0261111222207546, 79.7076110839844, 0.0628176778554916, 42.7324600219727, 0.836227655410767, 50.9798965454102, 0.239105775952339, 176.066589355469, 2.10750961303711, 334.341125488281, 0.937182307243347, 637.529235839844, 12.0830783843994, 4.0, 0.619526088237762, 0.0, -1.17644727230072, 421.439880371094, 258.821838378906
C=Cc1ccccc1, -0.0283708032220602, 0.563413262367249, -75.35693359375, 97.2477874755859, 56.7468376159668, 45.7241477966309, -10.2283878326416, 12.0426025390625, -27.1680698394775, 0.269739270210266, 172.604721069336, 8.74565601348877, 0.20497927069664, -3.68759107589722, 0.0334029495716095, 22.2709903717041, 0.0, 0.0, 5.12482595443726, 19.4143447875977, 0.130218967795372, 73.2315444946289, 2.06546926498413, 35.0602722167969, 1.0, 360.525146484375, 4.34166097640991, 0.0, 0.436586737632751, 0.0, -0.209019914269447, 157.400497436523, 203.124649047852
CN[N].[O-]S(=O)(=O)O, , , , , , , , , , , , 13.7664489746094, , , , , , , , 14.7355508804321, , , , , , , , 6.0, , 3.0, , , 
Cl.CCn1c2ccc(N)cc2c2ccccc12, , , , , , , , , , , , 18.1381053924561, , , , , , , , 39.0218963623047, , , , , , , , 2.0, , 1.0, , , 
CN(N)C=O, -0.0675264075398445, 0.753161549568176, -50.8265495300293, 155.083633422852, 19.3284111022949, 141.683547973633, -18.8958015441895, 22.257568359375, -14.2227087020874, 0.554209887981415, 205.910186767578, 7.51724195480347, 0.384911775588989, -5.2875804901123, 0.0795400887727737, 41.1533699035645, 0.398189455270767, 111.424690246582, 17.8349304199219, 10.5227575302124, 0.275110989809036, 58.9754791259766, 12.3808250427246, 43.3967933654785, 0.60181051492691, 168.40364074707, 6.22829818725586, 3.0, 0.246838450431824, 1.0, -0.18163475394249, 69.0723876953125, 210.755935668945
C=CCc1ccc2OCOc2c1, -0.0542898811399937, 0.67382276058197, -123.878479003906, 255.910339355469, 48.8155860900879, 134.489685058594, -21.002513885498, 17.1276626586914, -47.923469543457, 0.661508500576019, 379.788818359375, 14.7640695571899, 0.321401596069336, -8.1250057220459, 0.0442736893892288, 38.1301765441895, 0.132213741540909, 51.1480407714844, 8.38428783416748, 25.8719291687012, 0.162219822406769, 100.844093322754, 0.64280092716217, 99.0011444091797, 0.867786228656769, 335.710693359375, 6.62598609924316, 0.0, 0.326177269220352, 0.0, -0.320216327905655, 126.184524536133, 260.674194335938
Nc1ccc(cc1)Oc1ccc(Cl)cc1, -0.0454792156815529, 0.57739645242691, -225.272552490234, 307.786254882812, 116.904457092285, 81.4141616821289, -23.9200401306152, 23.0572242736816, -118.483322143555, 0.58519458770752, 533.058837890625, 12.6080703735352, 0.305756390094757, -12.5808753967285, 0.0438387431204319, 46.9772644042969, 0.0644278004765511, 33.8861503601074, 4.3363823890686, 31.869930267334, 0.122446238994598, 159.724670410156, 3.69475102424622, 161.881866455078, 0.93557220697403, 492.069305419922, 12.1270732879639, 1.0, 0.42260354757309, 1.0, -0.428311109542847, 222.270645141602, 303.684814453125
CCCc1c(OCCCCc2n[nH]nn2)ccc(C(=O)C)c1O, -0.0523450560867786, 0.722671866416931, -379.785369873047, 989.658752441406, 115.557655334473, 287.473449707031, -33.7892150878906, 27.6723155975342, -245.154922485352, 1.53314447402954, 1369.44409179688, 29.9773826599121, 0.169479683041573, -21.8112449645996, 0.0428689755499363, 61.4615287780762, 0.146036371588707, 94.2678146362305, 3.66338086128235, 52.3026161193848, 0.102789171040058, 301.124389648438, 0.693541646003723, 638.833740234375, 0.853963613510132, 551.241333007812, 17.8627338409424, 5.0, 0.277328133583069, 5.0, -0.588350117206573, 179.017837524414, 466.491302490234
ClC#CCl, -0.0406400747597218, 0.382985860109329, -24.0273723602295, 14.9139909744263, 53.9186172485352, -69.1815338134766, -12.0136861801147, 7.45699548721313, -7.10277557373047, 0.0504512675106525, 38.9413642883301, 0.839999973773956, 0.5, -3.55138778686523, 0.0252256337553263, 19.470682144165, 0.0, 0.0, 42.8932113647461, 7.88000011444092, 0.5, 33.4677352905273, 12.956844329834, 4.40875244140625, 1.0, 295.61181640625, 2.20437622070312, 0.0, 0.617014169692993, 0.0, -0.0812801495194435, 182.396682739258, 113.215148925781
[K+].OCCN(CCO)C(=S)[S-], , , , , , , , , , , , 15.1920700073242, , , , , , , , 67.3719329833984, , , , , , , , 3.0, , 2.0, , , 
COc1cc(CN=C(O)CCCC/C=C/C(C)C)ccc1O, -0.0451289564371109, 0.773443102836609, -313.399108886719, 1069.91394042969, 120.761039733887, 399.274658203125, -32.9480781555176, 32.1848526000977, -228.808700561523, 1.46546030044556, 1383.31298828125, 32.7525901794434, 0.188812732696533, -24.0549716949463, 0.0440835691988468, 65.132926940918, 0.183071568608284, 133.658218383789, 5.81272315979004, 53.1894111633301, 0.11564339697361, 412.266387939453, 3.13899564743042, 781.130493164062, 0.816928446292877, 596.429016113281, 23.4977512359619, 2.0, 0.226556897163391, 2.0, -0.429262548685074, 165.406311035156, 564.680969238281
ClCOCC(OCCl)COCCl, -0.087269589304924, 0.477788835763931, -365.080169677734, 334.024322509766, 114.762344360352, -20.8246612548828, -40.9109497070312, 19.1577587127686, -171.145248413086, 0.712527215480804, 699.1044921875, 19.0332775115967, 0.238945618271828, -19.1785678863525, 0.040866557508707, 60.0687065124512, 0.0609322153031826, 28.5643005371094, 3.0077657699585, 26.8407230377197, 0.0990718379616737, 104.999992370605, 0.149552434682846, 156.586639404297, 0.939067780971527, 440.223846435547, 8.98093032836914, 3.0, 0.522211134433746, 0.0, -0.778774261474609, 244.806411743164, 223.981750488281
O=C1c2ccccc2c2ccc3C(=O)c4ccccc4c4ccc1c2c34, -0.0479079596698284, 0.613800466060638, -350.279968261719, 556.712219238281, 167.930038452148, 150.083282470703, -31.5911903381348, 28.2334308624268, -230.979583740234, 0.844252645969391, 906.9921875, 17.2208976745605, 0.212748482823372, -20.8316802978516, 0.0428159274160862, 59.8246231079102, 0.110302470624447, 72.7350234985352, 7.21001386642456, 53.1791038513184, 0.126797273755074, 266.897094726562, 2.5759916305542, 367.103942871094, 0.889697551727295, 586.67919921875, 18.6175270080566, 2.0, 0.386199533939362, 0.0, -0.531198680400848, 254.665466308594, 404.748748779297
C[C@H]1CCCC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1, -0.0741594880819321, 0.681434988975525, -352.504241943359, 754.033630371094, 102.842460632324, 206.176055908203, -42.136058807373, 23.4098777770996, -200.286437988281, 1.32709956169128, 1106.53784179688, 27.8825531005859, 0.185140937566757, -23.9409351348877, 0.0412013977766037, 65.5459365844727, 0.303957998752594, 172.703353881836, 6.40094089508057, 50.359447479248, 0.152196690440178, 219.987915039062, 0.0, 428.428039550781, 0.696042001247406, 395.478271484375, 13.3010625839233, 3.0, 0.318565011024475, 2.0, -0.620407700538635, 181.002792358398, 387.178833007812
Cl.Cl.COc1cc(ccc1N)c1ccc(N)c(OC)c1, , , , , , , , , , , , 23.0297260284424, , , , , , , , 44.8062744140625, , , , , , , , 2.0, , 2.0, , , 
Cc1cc(N)c(C)cc1C, -0.0216790828853846, 0.785812020301819, -50.2770957946777, 184.456405639648, 28.6990814208984, 209.241073608398, -7.93555593490601, 13.8488893508911, -18.4037628173828, 0.503915011882782, 234.733505249023, 13.5516910552979, 0.471282511949539, -2.90478372573853, 0.0378336720168591, 21.78444480896, 0.0481155961751938, 17.6125545501709, 8.30048847198486, 25.6083087921143, 0.19353649020195, 105.291076660156, 4.09304094314575, 67.5196533203125, 0.951884388923645, 348.434112548828, 5.06933975219727, 1.0, 0.214187979698181, 1.0, -0.137351602315903, 78.4027938842773, 287.643859863281
CN(N=O)C(=N)O, -0.107442297041416, 0.533618450164795, -105.176849365234, 120.339889526367, 34.7049598693848, 18.3414039611816, -29.3089580535889, 11.7269744873047, -28.6909713745117, 0.441148191690445, 225.516738891602, 7.08403491973877, 0.404590845108032, -7.99512910842896, 0.0429893508553505, 41.0359344482422, 0.369228065013885, 100.720947265625, 12.7436504364014, 11.7579650878906, 0.281978189945221, 39.7082748413086, 1.64054918289185, 32.8272666931152, 0.630771934986115, 172.066940307617, 3.19897675514221, 3.0, 0.466381579637527, 2.0, -0.385562747716904, 127.223243713379, 145.564651489258
CC(=Nc1ccc(cc1)/N=N/c1cc(C)ccc1O)O, -0.048723790794611, 0.677038669586182, -297.912078857422, 624.526916503906, 111.661460876465, 208.197067260742, -28.6495265960693, 29.6927146911621, -175.171936035156, 1.06212282180786, 922.43896484375, 19.0381050109863, 0.228292301297188, -16.8458862304688, 0.0504979230463505, 58.3422431945801, 0.209164872765541, 122.988677978516, 5.83835220336914, 41.3058967590332, 0.139671742916107, 234.081069946289, 5.08276224136353, 367.221038818359, 0.79083514213562, 465.010070800781, 17.4592800140381, 4.0, 0.322961300611496, 2.0, -0.506654322147369, 189.900848388672, 398.097900390625
Cl.N=c1ccc(/N=N/c2ccccc2)c(N)[nH]1, , , , , , , , , , , , 19.2313117980957, , , , , , , , 37.7086868286133, , , , , , , , 5.0, , 3.0, , , 
NN, , , , , , , , , , , , 1.7328280210495, , , , , , , , 4.86717176437378, , , , , , , , 2.0, , 2.0, , , 
Clc1ccc(cc1)N(=O)=O, -0.0598486661911011, 0.428598284721375, -111.72151184082, 83.8003234863281, 83.1261444091797, -54.4674110412598, -22.8271942138672, 10.9394655227661, -42.6122894287109, 0.219708889722824, 195.521835327148, 6.048828125, 0.254386872053146, -8.70664024353027, 0.0286812502890825, 33.766658782959, 0.0, 0.0, 18.10622215271, 18.1111717224121, 0.246834740042686, 62.3514442443848, 1.44384729862213, 31.9627208709717, 1.0, 381.415252685547, 4.17247915267944, 0.0, 0.571401715278625, 0.0, -0.29291307926178, 217.941329956055, 163.473922729492
FC(=C(F)F)F, -0.133956372737885, 0.197672545909882, -130.939376831055, 32.2600440979004, 47.9121246337891, -147.759185791016, -32.7348442077637, 16.1300220489502, -31.9975814819336, 0.132013410329819, 163.199417114258, 4.81199979782104, 0.25, -7.9993953704834, 0.0660067051649094, 48.8648643493652, 0.197672545909882, 48.3051300048828, 11.7723903656006, 5.7480001449585, 0.5, 11.8042974472046, 18.8062934875488, 7.88336896896362, 0.802327454090118, 196.064315795898, 3.94168448448181, 0.0, 0.802327454090118, 0.0, -0.535825490951538, 196.064315795898, 48.3051300048828
CC(Cl)C=O, -0.0884056836366653, 0.585811913013458, -63.0691871643066, 89.2026596069336, 38.5015335083008, 52.3260231018066, -26.9538249969482, 13.721019744873, -19.2290325164795, 0.292575269937515, 152.271850585938, 6.84403514862061, 0.601967394351959, -8.2178955078125, 0.0450034886598587, 40.6748466491699, 0.17093600332737, 52.1163215637207, 31.3723278045654, 11.595965385437, 0.286625176668167, 54.4551086425781, 16.0719165802002, 27.196813583374, 0.829064011573792, 252.771591186523, 4.18337297439575, 1.0, 0.414188086986542, 0.0, -0.206860244274139, 126.280944824219, 178.606964111328
OO, , , , , , , , , , , , 0.270413994789124, , , , , , , , 2.93758606910706, , , , , , , , 2.0, , 2.0, , , 
[Cl-].C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C, , , , , , , , , , , , 38.7362098693848, , , , , , , , 69.4837875366211, , , , , , , , 2.0, , 0.0, , , 
Clc1cc(Cl)c(O)c(Cl)c1, -0.0956593155860901, 0.332203924655914, -198.565155029297, 98.7788467407227, 101.876510620117, -131.077117919922, -37.3630523681641, 16.6651782989502, -77.5564880371094, 0.252900004386902, 297.343994140625, 4.53962087631226, 0.46854367852211, -14.593433380127, 0.0426672697067261, 54.0282325744629, 0.17668391764164, 69.0100173950195, 13.4903717041016, 19.9023780822754, 0.286295801401138, 50.6798095703125, 11.5142116546631, 38.5814933776855, 0.823316097259521, 321.574554443359, 6.50916147232056, 0.0, 0.667796075344086, 1.0, -0.508379399776459, 260.830841064453, 129.75373840332
C=CC(O)c1ccc2OCOc2c1, -0.0753517895936966, 0.644633054733276, -194.836776733398, 353.432495117188, 64.0647811889648, 122.819892883301, -31.9937191009521, 24.1852931976318, -82.7260131835938, 0.832406222820282, 548.269287109375, 14.7640695571899, 0.297167658805847, -13.5842571258545, 0.0569613389670849, 56.179012298584, 0.240979373455048, 102.317764282227, 8.50531196594238, 26.6739292144775, 0.163438007235527, 116.213050842285, 3.30825901031494, 150.064376831055, 0.759020626544952, 322.273620605469, 10.2688665390015, 1.0, 0.355366945266724, 1.0, -0.458880662918091, 150.8857421875, 273.705627441406
Nc1ccc(cc1)Sc1ccc(N)cc1, -0.0509578734636307, 0.600688517093658, -205.758331298828, 309.524475097656, 95.4702835083008, 98.4664459228516, -24.9166412353516, 24.166576385498, -100.60871887207, 0.633019030094147, 515.282775878906, 14.078483581543, 0.286995559930801, -12.1833782196045, 0.0494238883256912, 49.0832176208496, 0.115649610757828, 56.5486679077148, 5.61260414123535, 34.2215156555176, 0.117761731147766, 143.616973876953, 3.5690290927887, 151.346786499023, 0.884350419044495, 432.416839599609, 11.8166217803955, 2.0, 0.399311453104019, 2.0, -0.420803368091583, 195.249526977539, 293.715972900391
CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1, -0.0339449867606163, 0.809467554092407, -170.573379516602, 724.672546386719, 69.302116394043, 373.279327392578, -20.4721984863281, 19.2040920257568, -102.872680664062, 1.20158088207245, 895.245971679688, 38.8197975158691, 0.212721720337868, -12.3467674255371, 0.0318423397839069, 39.6762886047363, 0.102563701570034, 61.8560943603516, 2.46563577651978, 55.6562042236328, 0.107027642428875, 294.426605224609, 0.484686017036438, 437.049499511719, 0.897436320781708, 541.2431640625, 11.581974029541, 1.0, 0.190532431006432, 0.0, -0.282828032970428, 114.909965515137, 488.189300537109
Cl.Cc1cc(N)c(C)cc1C, , , , , , , , , , , , 15.0648975372314, , , , , , , , 28.4551029205322, , , , , , , , 1.0, , 1.0, , , 
Nc1ccc2oc3ccccc3c2c1, -0.0415633991360664, 0.658572494983673, -127.751304626465, 246.416854858398, 56.6647796630859, 129.200790405273, -16.9323959350586, 20.0294036865234, -52.0442428588867, 0.604871392250061, 374.168151855469, 11.0948629379272, 0.336024343967438, -6.89804029464722, 0.0491655245423317, 36.961799621582, 0.100730448961258, 41.0362930297852, 7.14848518371582, 29.023136138916, 0.135117962956429, 109.299522399902, 4.05618953704834, 100.387062072754, 0.89926952123642, 366.350860595703, 8.15972232818604, 1.0, 0.341427505016327, 1.0, -0.313586950302124, 139.093185424805, 268.293975830078
Cc1c2ccc3ccccc3c2c(C)c2ccccc12, -0.0169044453650713, 0.634691953659058, -145.361190795898, 252.552841186523, 93.1281280517578, 136.013656616211, -8.5351619720459, 15.8543281555176, -73.3937911987305, 0.500197410583496, 397.914031982422, 17.4913120269775, 0.0776126235723495, -4.30945730209351, 0.0314005352556705, 24.3894901275635, 0.0, 0.0, 1.06663501262665, 45.8686866760254, 0.0791637524962425, 161.802276611328, 1.0157333612442, 127.515525817871, 1.0, 504.906341552734, 8.00495052337646, 0.0, 0.365308046340942, 0.0, -0.287897348403931, 184.446334838867, 320.459991455078
CC=CCl, -0.0415904447436333, 0.610389888286591, -32.3709526062012, 50.7145462036133, 41.5197219848633, 72.0727844238281, -13.5770568847656, 7.84787702560425, -10.5673866271973, 0.155353292822838, 83.0855026245117, 5.88603496551514, 0.547146081924438, -4.43218374252319, 0.0240403115749359, 21.424934387207, 0.0, 0.0, 42.8673248291016, 10.7939653396606, 0.3219895362854, 65.0476303100586, 7.62168312072754, 16.5555896759033, 1.0, 326.446563720703, 2.56191253662109, 0.0, 0.389610141515732, 0.0, -0.0991615727543831, 127.186889648438, 199.259674072266
O=NN(C)C, -0.0288418829441071, 0.787628591060638, -17.2954616546631, 64.1442337036133, 15.7534675598145, 156.675872802734, -7.85531616210938, 7.62015199661255, -4.7105565071106, 0.235514432191849, 81.4396896362305, 8.17724227905273, 0.565301597118378, -2.1394579410553, 0.0279784444719553, 15.4754686355591, 0.0, 0.0, 4.87830543518066, 10.5227575302124, 0.138189539313316, 58.4253883361816, 4.20953845977783, 17.4701919555664, 1.0, 272.357940673828, 2.07540893554688, 1.0, 0.212371408939362, 0.0, -0.0635026842355728, 57.8410415649414, 214.516906738281
O=N(=O)c1ccc(C)c(N)c1, -0.0502770878374577, 0.569250643253326, -115.821166992188, 153.061782836914, 59.0048446655273, 51.2607688903809, -18.608081817627, 13.1622934341431, -42.8666381835938, 0.413556903600693, 268.882934570312, 9.34165573120117, 0.415920585393906, -6.88704776763916, 0.0355631373822689, 31.7703742980957, 0.0461548827588558, 17.0824108123779, 7.10492563247681, 21.4583435058594, 0.176108047366142, 77.9769973754883, 1.09105706214905, 56.6497840881348, 0.953845143318176, 353.028167724609, 4.87150382995605, 1.0, 0.430749386548996, 1.0, -0.312936663627625, 159.424911499023, 210.685668945312
Cl.Cl.Oc1cc(ccc1N)c1ccc(N)c(O)c1, , , , , , , , , , , , 14.8248977661133, , , , , , , , 38.6191024780273, , , , , , , , 2.0, , 4.0, , , 
ClC(Cl)(Cl)Cl, -0.0792924538254738, 0.153672829270363, -153.312194824219, 27.8378372192383, 197.746109008789, -334.812286376953, -38.3280487060547, 27.8378372192383, -74.1073913574219, 0.0575904734432697, 181.150024414062, 1.67999994754791, 0.25, -18.5268478393555, 0.0575904734432697, 66.165885925293, 0.153672829270363, 74.2817153930664, 23.3985824584961, 10.4799995422363, 1.0, 35.9059791564941, 74.2817153930664, 13.4561347961426, 0.846327185630798, 409.093994140625, 13.4561347961426, 0.0, 0.846327185630798, 0.0, -0.317169815301895, 409.093994140625, 74.2817153930664
CCOC(=N)O, -0.0931084007024765, 0.654779851436615, -86.4647979736328, 163.997970581055, 24.8628597259521, 83.0752868652344, -24.9871273040771, 14.8755044937134, -23.2042083740234, 0.611098170280457, 250.462753295898, 9.56844902038574, 0.349160969257355, -6.70569467544556, 0.0554299168288708, 39.8626289367676, 0.404056757688522, 108.435089111328, 11.6639699935913, 12.6515512466431, 0.295053899288177, 47.1574401855469, 2.55173802375793, 44.011474609375, 0.595943212509155, 159.930892944336, 3.99207925796509, 3.0, 0.345220148563385, 2.0, -0.322189837694168, 92.6453475952148, 175.720626831055
Clc1cc(N)c(Cl)c(c1)C(=O)O, -0.108293928205967, 0.405794858932495, -288.128082275391, 196.7685546875, 99.3076705932617, -77.0243148803711, -44.2718124389648, 17.2563323974609, -117.790092468262, 0.481318444013596, 484.896636962891, 6.60403490066528, 0.276223540306091, -18.0988292694092, 0.0422109663486481, 61.5281448364258, 0.275646328926086, 112.68741607666, 9.18024349212646, 22.7179641723633, 0.24678273499012, 67.8192367553711, 1.62980675697327, 80.4412612915039, 0.724353671073914, 296.124176025391, 7.05458831787109, 3.0, 0.594205141067505, 2.0, -0.70479428768158, 242.917953491211, 165.893630981445
Cl.Cc1ccc(N)cc1, , , , , , , , , , , , 10.6920700073242, , , , , , , , 22.2679290771484, , , , , , , , 1.0, , 1.0, , , 
O=C1c2ccccc2C(=O)c2c1ccc(C)c2N, -0.0576277747750282, 0.609706044197083, -239.240005493164, 373.733917236328, 89.9134140014648, 105.311790466309, -27.6597461700439, 18.3830242156982, -114.828620910645, 0.778656959533691, 612.973937988281, 13.2812767028809, 0.236165687441826, -13.2759170532227, 0.0383001603186131, 46.0427703857422, 0.156905353069305, 75.3102493286133, 3.74909734725952, 36.4387245178223, 0.153319329023361, 140.460174560547, 1.06559264659882, 179.38200378418, 0.843094646930695, 404.662231445312, 8.82334518432617, 3.0, 0.390293926000595, 1.0, -0.498445242643356, 187.330352783203, 292.642150878906
O=N(=O)c1ccc2nc[nH]c2c1, -0.056507021188736, 0.563878774642944, -140.329452514648, 181.437637329102, 57.9632148742676, 46.5756912231445, -20.6003704071045, 15.7432203292847, -51.1589317321777, 0.497685223817825, 321.76708984375, 10.2284488677979, 0.310149908065796, -7.51013374328613, 0.0431838072836399, 36.3435897827148, 0.0769104734063148, 28.0387153625488, 4.37550640106201, 21.8915500640869, 0.146474212408066, 74.9429931640625, 3.20142602920532, 66.1454544067383, 0.923089504241943, 336.524322509766, 5.73939609527588, 2.0, 0.436121225357056, 2.0, -0.384925067424774, 158.993667602539, 205.569366455078
OC(=NNc1ccc(cc1)C(=O)O)CC[C@H](N)C(=O)O, -0.111971154808998, 0.531048655509949, -645.141052246094, 730.568969726562, 153.58056640625, 35.5366973876953, -64.0782165527344, 30.5354518890381, -369.197631835938, 1.27660620212555, 1375.7099609375, 18.3141040802002, 0.144395083189011, -36.6703147888184, 0.0533580705523491, 94.6136627197266, 0.464712113142014, 265.942810058594, 3.91482186317444, 38.4318962097168, 0.120889738202095, 173.91731262207, 1.11773490905762, 418.085845947266, 0.535287857055664, 306.331481933594, 17.4746551513672, 8.0, 0.468951344490051, 5.0, -1.12732839584351, 268.368804931641, 303.905487060547
Cl.COC(=O)C(C1CCCCN1)c1ccccc1, , , , , , , , , , , , 25.8181400299072, , , , , , , , 42.8598594665527, , , , , , , , 3.0, , 1.0, , , 
Clc1ccc(Cl)cc1, -0.059131383895874, 0.427479922771454, -80.5080413818359, 60.1124267578125, 70.0765533447266, -50.7433662414551, -20.6875495910645, 9.96234893798828, -28.1663303375244, 0.171819821000099, 140.620468139648, 5.21282815933228, 0.324440598487854, -7.23769092559814, 0.02847545966506, 30.6498985290527, 0.0, 0.0, 23.2880554199219, 17.5871715545654, 0.180951297283173, 52.3236122131348, 0.921889185905457, 21.0307731628418, 1.0, 349.857360839844, 3.48540091514587, 0.0, 0.572520077228546, 0.0, -0.23011676967144, 200.300354003906, 149.556991577148
Cl.NNc1ccc(cc1)C(=O)O, , , , , , , , , , , , 9.89686298370361, , , , , , , , 24.3051376342773, , , , , , , , 4.0, , 3.0, , , 
CCBr, -0.0465671792626381, 0.57819652557373, -25.4258594512939, 34.8530654907227, 41.0257225036621, 48.7742385864258, -14.5228881835938, 5.56695413589478, -7.92955255508423, 0.11175524443388, 60.278923034668, 6.75603485107422, 0.74269026517868, -4.52924728393555, 0.0178502630442381, 20.0898418426514, 0.0, 0.0, 63.1781158447266, 9.90396499633789, 0.234540984034538, 56.2369270324707, 5.93048620223999, 10.8696117401123, 1.0, 311.869598388672, 1.73616373538971, 0.0, 0.42180347442627, 0.0, -0.0815272107720375, 131.54768371582, 180.321914672852
NNc1scc(n1)c1ccc(cc1)N(=O)=O, -0.0660758092999458, 0.513491868972778, -303.097991943359, 319.909057617188, 101.186042785645, 12.3060274124146, -30.1340656280518, 20.6207485198975, -138.228729248047, 0.701473534107208, 623.007080078125, 15.9944839477539, 0.20823435485363, -13.7427291870117, 0.0452156886458397, 50.7548141479492, 0.0991966724395752, 45.2389335632324, 0.147192180156708, 32.7455177307129, 0.104883171617985, 106.798248291016, 2.46872544288635, 145.895477294922, 0.900803327560425, 410.814025878906, 9.40415287017822, 3.0, 0.486508101224899, 3.0, -0.664611399173737, 221.873458862305, 234.179489135742
C=CC=C, -0.0318165570497513, 0.621865212917328, -35.4882736206055, 58.3625869750977, 29.4578704833984, 68.0279159545898, -8.8803596496582, 9.72381210327148, -9.90517711639404, 0.209101513028145, 93.8508605957031, 6.559241771698, 0.293559193611145, -2.47860836982727, 0.0348384827375412, 18.6041717529297, 0.0, 0.0, 7.18252754211426, 11.0407581329346, 0.181896656751633, 48.4452285766602, 4.72006607055664, 16.2896556854248, 1.0, 279.111267089844, 2.71402549743652, 0.0, 0.37813475728035, 0.0, -0.127147406339645, 105.54167175293, 173.569595336914
Cl.Nc1ccc(Cl)cc1, , , , , , , , , , , , 7.83244895935059, , , , , , , , 20.6875514984131, , , , , , , , 1.0, , 1.0, , , 
Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl, , , , , , , , , , , , 8.53841400146484, , , , , , , , 37.1375846862793, , , , , , , , 0.0, , 0.0, , , 
C=CCOC(=O)CC(C)C, -0.0471358448266983, 0.731092631816864, -94.3559875488281, 256.530578613281, 40.3811988830566, 179.103607177734, -18.2658348083496, 12.049165725708, -36.564338684082, 0.661989212036133, 350.886566162109, 18.178897857666, 0.343967795372009, -7.07828092575073, 0.0310934372246265, 30.3150005340576, 0.139222130179405, 53.950626373291, 3.86934590339661, 25.0191020965576, 0.289350479841232, 109.786491394043, 1.08286213874817, 99.4093933105469, 0.860777854919434, 333.564117431641, 4.66922950744629, 2.0, 0.268907368183136, 0.0, -0.243490040302277, 104.205574035645, 283.309173583984
[OH-].[OH-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , , , , , , , , , , , 10.9320697784424, , , , , , , , 40.5239295959473, , , , , , , , 8.0, , 0.0, , , 
c1ccc(cc1)C1OC1, -0.0499786324799061, 0.673176944255829, -71.5669174194336, 147.410659790039, 33.693187713623, 111.207695007324, -16.0471935272217, 13.6933870315552, -22.9787826538086, 0.459107249975204, 218.977569580078, 10.6616563796997, 0.538754999637604, -5.15245008468628, 0.0426477529108524, 29.7405796051025, 0.0997838973999023, 32.0387229919434, 17.261022567749, 20.216344833374, 0.156108051538467, 69.3998718261719, 0.265106946229935, 47.3307723999023, 0.900216102600098, 289.042358398438, 4.39668750762939, 1.0, 0.326823055744171, 0.0, -0.222893580794334, 104.936698913574, 216.144393920898
OC(O)C(Cl)(Cl)Cl, -0.125437632203102, 0.256890296936035, -238.462890625, 82.4357452392578, 68.2159118652344, -147.315567016602, -38.0053024291992, 14.4893484115601, -72.249885559082, 0.272081613540649, 320.898651123047, 4.53962087631226, 0.342811048030853, -11.514910697937, 0.0478225238621235, 52.4946517944336, 0.36655580997467, 111.059692382812, 9.80192089080811, 13.664379119873, 0.298995167016983, 23.5819911956787, 0.0, 24.9765224456787, 0.63344419002533, 191.921997070312, 4.39000701904297, 2.0, 0.743109703063965, 2.0, -0.787053823471069, 225.148620605469, 77.8330535888672
ClC(Cl)(Cl)C(Cl)(Cl)Cl, -0.110393412411213, 0.0, -208.95231628418, 0.0, 99.5189056396484, -315.466156005859, -34.8253860473633, 0.0, -65.9173889160156, 0.0, 208.95231628418, 2.51999998092651, 0.16666667163372, -10.9862308502197, 0.0, 34.8253860473633, 0.0, 0.0, 8.81879997253418, 16.6000003814697, 0.5, 0.0, 0.0, 0.0, 1.0, 315.466156005859, 0.0, 0.0, 1.0, 0.0, -0.662360489368439, 315.466156005859, 0.0
CC(=O)N(O)c1ccc2c(c1)Cc1ccccc21, -0.0435743033885956, 0.577566683292389, -272.503540039062, 372.577026367188, 135.479904174805, 87.8543930053711, -24.6767978668213, 21.5798740386963, -154.322937011719, 0.65789669752121, 645.08056640625, 15.8296909332275, 0.264260560274124, -13.9748506546021, 0.0381057523190975, 46.2566719055176, 0.151330336928368, 85.7006988525391, 5.41107940673828, 37.7723083496094, 0.209171205759048, 185.233200073242, 4.59490442276001, 210.996109008789, 0.848669648170471, 480.614685058594, 12.2210140228271, 1.0, 0.422433346509933, 1.0, -0.481186866760254, 239.230499267578, 327.084899902344
CCOc1ccccc1C(=N)O, -0.0559678934514523, 0.663430094718933, -160.117691040039, 315.6162109375, 52.2035140991211, 128.728393554688, -22.0420112609863, 20.0975227355957, -63.0596542358398, 0.801395773887634, 475.73388671875, 13.941276550293, 0.285560727119446, -8.68087387084961, 0.0510305538773537, 42.139533996582, 0.19767838716507, 77.852294921875, 3.50508379936218, 25.8787231445312, 0.18167807161808, 102.901023864746, 4.04320526123047, 124.300117492676, 0.80232161283493, 315.980834960938, 7.91507053375244, 2.0, 0.336569875478745, 2.0, -0.406562298536301, 132.552368164062, 261.28076171875
c1cccnc1, -0.0388828590512276, 0.693982720375061, -31.2269744873047, 70.8161926269531, 18.9109191894531, 96.4442443847656, -9.66588306427002, 10.9239139556885, -7.76270771026611, 0.28487166762352, 102.043167114258, 6.78603506088257, 0.643164932727814, -2.40283989906311, 0.0439435318112373, 20.5897979736328, 0.112080216407776, 27.8619995117188, 17.9198608398438, 13.2339649200439, 0.203332528471947, 42.8859748840332, 5.70363140106201, 17.6041831970215, 0.887919783592224, 220.727813720703, 2.71557378768921, 1.0, 0.306017309427261, 0.0, -0.125616475939751, 76.0727844238281, 172.517028808594
CNN, -0.0441542752087116, 0.673817873001099, -52.2157936096191, 107.865905761719, 29.1336517333984, 103.894302368164, -13.19593334198, 16.4713134765625, -15.6051969528198, 0.360924899578094, 160.081695556641, 5.23924207687378, 0.506360113620758, -3.94373273849487, 0.0551138669252396, 29.6672477722168, 0.164971619844437, 49.3033714294434, 9.88767528533936, 7.96075820922852, 0.261896342039108, 60.1834716796875, 7.03353214263916, 32.2367744445801, 0.835028409957886, 249.556335449219, 4.92261219024658, 2.0, 0.326182156801224, 2.0, -0.174716740846634, 97.4827041625977, 201.376998901367
CCCc1cc(O)nc(S)n1, -0.0675210356712341, 0.636329770088196, -137.664169311523, 240.877059936523, 52.1296195983887, 103.230781555176, -25.5639247894287, 15.3186635971069, -52.1205902099609, 0.636219561100006, 378.541229248047, 15.8520698547363, 0.344647526741028, -9.67867565155029, 0.0404606126248837, 40.8825874328613, 0.176871553063393, 66.9647750854492, 12.6713848114014, 24.8899307250977, 0.219496220350266, 91.213493347168, 4.73431301116943, 91.1976928710938, 0.823128461837769, 311.642028808594, 5.79975032806396, 2.0, 0.363670200109482, 1.0, -0.363607197999954, 137.688018798828, 240.918792724609
BrC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CBr, -0.122886039316654 -0.122886039316654, 0.496155798435211 0.496155798435211, -412.745300292969 -412.745300292969, 406.447021484375 406.447021484375, 100.780982971191 100.780982971191, -3.43855500221252 -3.43855500221252, -54.9596176147461 -54.9596176147461, 22.6488056182861 22.6488056182861, -184.596435546875 -184.596435546875, 0.908788442611694 0.908788442611694, 819.192321777344 819.192321777344, 15.6984844207764 15.6984844207764, 0.212026298046112 0.212026298046112, -24.5801696777344 -24.5801696777344, 0.0506412163376808 0.0506412163376808, 77.6084213256836 77.6084213256836, 0.356539040803909 0.356539040803909, 159.458724975586 159.458724975586, 6.39452600479126 6.39452600479126, 27.8695163726807 27.8695163726807, 0.114851489663124 0.114851489663124, 99.2431259155273 99.2431259155273, 1.50158333778381 1.50158333778381, 181.779586791992 181.779586791992, 0.643460929393768 0.643460929393768, 287.781829833984 287.781829833984, 10.1294641494751 10.1294641494751, 4.0 4.0, 0.503844201564789 0.503844201564789, 4.0 4.0, -0.922870934009552 -0.922870934009552, 225.339553833008 225.339553833008, 221.901000976562 221.901000976562
CCCCN(N=O)CCCC, -0.0176320914179087, 0.844659328460693, -37.8516311645508, 205.816909790039, 24.7702960968018, 275.260009765625, -7.0408787727356, 9.70426464080811, -15.1149816513062, 0.515416145324707, 243.668548583984, 21.295726776123, 0.266992032527924, -2.81157636642456, 0.0243018642067909, 16.7451438903809, 0.0, 0.0, 1.12448966503143, 29.0842742919922, 0.0736788734793663, 134.687622070312, 1.43270635604858, 82.1871871948242, 1.0, 399.321807861328, 3.87512469291687, 1.0, 0.155340641736984, 0.0, -0.0947897881269455, 62.0309104919434, 337.290924072266
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C, , , , , , , , , , , , 23.9021396636963, , , , , , , , 40.7378616333008, , , , , , , , 4.0, , 3.0, , , 
O=C1CCc2ccccc2O1, -0.0609642378985882 -0.0609642378985882, 0.647741198539734 0.647741198539734, -99.3373870849609 -99.3373870849609, 182.663772583008 182.663772583008, 45.6207160949707 45.6207160949707, 106.336349487305 106.336349487305, -21.9394264221191 -21.9394264221191, 19.4870738983154 19.4870738983154, -35.7489128112793 -35.7489128112793, 0.507577419281006 0.507577419281006, 282.001159667969 282.001159667969, 11.6196556091309 11.6196556091309, 0.354353904724121 0.354353904724121, -7.89542293548584 -7.89542293548584, 0.054149754345417 0.054149754345417, 41.4265022277832 41.4265022277832, 0.297903448343277 0.297903448343277, 107.207618713379 107.207618713379, 7.11457538604736 7.11457538604736, 22.7783432006836 22.7783432006836, 0.340491086244583 0.340491086244583, 83.8883743286133 83.8883743286133, 12.1642713546753 12.1642713546753, 65.7358856201172 65.7358856201172, 0.702096581459045 0.702096581459045, 252.666091918945 252.666091918945, 7.01288557052612 7.01288557052612, 1.0 1.0, 0.352258801460266 0.352258801460266, 0.0 0.0, -0.276034027338028 -0.276034027338028, 126.768676757812 126.768676757812, 233.105026245117 233.105026245117
C=CC(=C)C, -0.0287467129528522, 0.637683093547821, -47.21533203125, 83.0996856689453, 47.7172966003418, 99.9319381713867, -10.4323425292969, 10.9102764129639, -17.1347064971924, 0.228984326124191, 130.315017700195, 8.74565601348877, 0.274197518825531, -3.78595495223999, 0.0300636794418097, 21.3426189422607, 0.0, 0.0, 6.50184965133667, 14.1343441009521, 0.171055272221565, 83.9831466674805, 4.50307083129883, 30.1573390960693, 1.0, 362.905548095703, 3.95939993858337, 0.0, 0.362316876649857, 0.0, -0.130103632807732, 131.48681640625, 231.418746948242
OCCBr, -0.0900196805596352, 0.59472668170929, -60.6416702270508, 88.989875793457, 31.6835441589355, 52.971866607666, -25.1698341369629, 14.044002532959, -16.9556331634521, 0.318271487951279, 149.631546020508, 6.75603485107422, 0.736854016780853, -7.03757810592651, 0.0502282492816448, 39.2138366699219, 0.245875999331474, 68.7478332519531, 26.7765617370605, 10.7059650421143, 0.392007440328598, 46.4946708679199, 12.7044916152954, 24.8818969726562, 0.754123985767365, 210.855850219727, 3.92675495147705, 1.0, 0.405273288488388, 1.0, -0.21688437461853, 113.315902709961, 166.28776550293
Brc1cc(Br)c(Br)cc1c1cc(Br)c(Br)cc1Br, -0.0688322484493256, 0.248116627335548, -338.334136962891, 111.648063659668, 320.044067382812, -328.669311523438, -44.9077796936035, 11.148383140564, -220.737167358398, 0.171128183603287, 449.982208251953, 12.1128282546997, 0.144035592675209, -29.2988948822021, 0.0170876458287239, 56.0561637878418, 0.0, 0.0, 9.3370361328125, 42.0871734619141, 0.107958346605301, 105.612464904785, 3.17106509208679, 72.8418273925781, 1.0, 652.423583984375, 7.27346801757812, 0.0, 0.751883387565613, 0.0, -0.518580496311188, 490.546447753906, 161.877136230469
C=CCN(N)CC=C, -0.043931744992733, 0.710744559764862, -98.3423614501953, 241.642135620117, 45.0091133117676, 166.263092041016, -17.3295764923096, 18.5652542114258, -38.7927093505859, 0.612580537796021, 339.984497070312, 13.118483543396, 0.310662299394608, -6.83592653274536, 0.0470642820000648, 35.8948287963867, 0.100945830345154, 39.8196868896484, 9.68959617614746, 20.7615165710449, 0.159336507320404, 110.594230651855, 3.34860730171204, 95.319580078125, 0.899054169654846, 354.646209716797, 7.32335996627808, 2.0, 0.289255410432816, 1.0, -0.249305099248886, 114.101402282715, 280.364501953125
CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12, -0.0387088358402252, 0.810774326324463, -288.268737792969, 1235.1435546875, 86.3067855834961, 419.766265869141, -26.1422233581543, 22.0756244659424, -194.683883666992, 1.8288791179657, 1523.41235351562, 45.1034507751465, 0.173713371157646, -17.655294418335, 0.0326874144375324, 48.217845916748, 0.131249859929085, 88.6403121948242, 5.23904180526733, 70.2545471191406, 0.117290712893009, 369.798248291016, 0.0, 834.161010742188, 0.868750154972076, 586.715148925781, 14.9088935852051, 5.0, 0.189225688576698, 1.0, -0.426840007305145, 127.794609069824, 547.560852050781
N#[N+]c1ccccc1.[O-]S(=O)(=O)O, , , , , , , , , , , , 14.6532421112061, , , , , , , , 22.8687572479248, , , , , , , , 5.0, , 1.0, , , 
S=P(N1CC1)(N1CC1)N1CC1, -0.0119022987782955, 0.831544935703278, -49.3506126403809, 243.609466552734, 24.4005031585693, 252.365341186523, -4.52989530563354, 12.6819381713867, -18.7823486328125, 0.640083730220795, 292.960083007812, 25.3984832763672, 0.326152205467224, -1.72403287887573, 0.0333217866718769, 17.2118339538574, 0.0388478972017765, 14.785120010376, 2.18055653572083, 28.3915157318115, 0.157511442899704, 120.448226928711, 0.0, 92.7153167724609, 0.961152076721191, 365.804870605469, 4.82661867141724, 3.0, 0.168455079197884, 0.0, -0.129668712615967, 64.1123123168945, 316.477661132812
Brc1cc(Br)c(N)c2C(=O)c3ccccc3C(=O)c12, -0.0760483890771866, 0.434521615505219, -368.212585449219, 282.939788818359, 138.594055175781, -64.8324127197266, -37.6490745544434, 17.3517246246338, -182.290023803711, 0.571517765522003, 651.15234375, 11.4884490966797, 0.228440493345261, -18.6388282775879, 0.0350492186844349, 55.0008010864258, 0.139466643333435, 69.0453796386719, 4.0234203338623, 38.1115493774414, 0.148967191576958, 106.49764251709, 1.26021587848663, 140.074249267578, 0.860533356666565, 426.02197265625, 8.59027290344238, 3.0, 0.565478384494781, 1.0, -0.74376255273819, 279.949890136719, 215.117477416992
S=[SeH], , , , , , , , , , , , 0.870000004768372, , , , , , , , 6.67000007629395, , , , , , , , 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, -0.0367029681801796, 0.755228936672211, -524.460815429688, 1618.19750976562, 171.93701171875, 427.823394775391, -30.761381149292, 23.3984909057617, -439.559509277344, 1.93075370788574, 2142.658203125, 66.9135894775391, 0.121911883354187, -25.7816352844238, 0.0279179308563471, 54.1598739624023, 0.0351139977574348, 29.4296379089355, 0.0624944157898426, 113.044410705566, 0.104098469018936, 530.503051757812, 0.294638067483902, 1356.23876953125, 0.964886009693146, 808.687316894531, 19.6106739044189, 3.0, 0.244771078228951, 0.0, -0.625760853290558, 205.14680480957, 632.970153808594
COc1ccc(N)cc1N.OS(=O)(=O)O, , , , , , , , , , , , 20.1904830932617, , , , , , , , 29.4315166473389, , , , , , , , 6.0, , 4.0, , , 
ClCC=O, -0.0967976897954941, 0.566750466823578, -59.8712921142578, 78.3199462890625, 37.9751167297363, 39.5243453979492, -28.6579742431641, 16.7836112976074, -17.7255249023438, 0.264540314674377, 138.19123840332, 4.65762090682983, 0.644758880138397, -8.48449420928955, 0.05668980255723, 45.4415855407715, 0.18469001352787, 54.6794204711914, 35.2550430297852, 8.50237941741943, 0.300661385059357, 49.6767120361328, 15.138087272644, 23.187442779541, 0.815310001373291, 241.381103515625, 4.96896457672119, 1.0, 0.433249562978745, 0.0, -0.202226534485817, 128.268081665039, 167.792434692383
O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12, -0.0784631669521332, 0.476125359535217, -286.14404296875, 260.063049316406, 106.913948059082, -21.5709934234619, -35.4461708068848, 12.2424793243408, -129.267150878906, 0.575672030448914, 546.207092285156, 16.1816558837891, 0.230439200997353, -16.0130062103271, 0.0270997863262892, 47.6886520385742, 0.194385096430779, 87.8145523071289, 7.92767715454102, 33.3183441162109, 0.273214757442474, 97.1691360473633, 0.0, 117.484931945801, 0.80561488866806, 363.941009521484, 5.53060817718506, 3.0, 0.523874640464783, 0.0, -0.633404552936554, 236.663269042969, 215.09228515625
ClC1CC2C(C1Cl)C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl, -0.113492585718632, 0.225954920053482, -539.916564941406, 157.609436035156, 261.519561767578, -318.581817626953, -65.9684753417969, 8.67315673828125, -313.830841064453, 0.271152257919312, 697.526000976562, 9.9192419052124, 0.13970097899437, -38.3447074890137, 0.0149213541299105, 74.6416320800781, 0.0022723872680217, 1.32084333896637, 8.45933437347412, 39.0407562255859, 0.191200703382492, 76.3413314819336, 0.252546161413193, 91.6117477416992, 0.997727632522583, 579.937194824219, 5.04134225845337, 0.0, 0.77404510974884, 0.0, -0.928875923156738, 449.919921875, 131.338104248047
CC(CCCC(C)CCCC(C)C)CCCC1(C)CCc2c(O1)c(C)cc(O)c2C, -0.0206073448061943, 0.845560073852539, -209.970565795898, 1149.59106445312, 94.4619827270508, 540.50830078125, -16.1165027618408, 20.9395179748535, -164.212875366211, 1.46992301940918, 1359.56164550781, 54.3899345397949, 0.207148402929306, -12.6043243408203, 0.0267742872238159, 37.0560188293457, 0.060724750161171, 47.4913482666016, 6.74295854568481, 82.8900604248047, 0.125286817550659, 517.180358886719, 1.74333703517914, 899.067138671875, 0.93927526473999, 734.584289550781, 16.3762874603271, 0.0, 0.1544399112463, 1.0, -0.268478572368622, 120.78369140625, 661.2919921875
O=C1c2cccc(O)c2C(=O)c2c(O)cccc12, -0.0923572406172752, 0.541129350662231, -355.076293945312, 418.728485107422, 110.843681335449, 40.4289169311523, -45.392204284668, 25.0906200408936, -174.514694213867, 0.85196578502655, 773.804748535156, 10.6616563796997, 0.22842188179493, -22.309591293335, 0.0510506257414818, 70.4828262329102, 0.323612600564957, 159.050765991211, 8.28761959075928, 33.1823425292969, 0.138346612453461, 130.713882446289, 3.89602971076965, 205.798797607422, 0.676387369632721, 332.434295654297, 12.3316640853882, 2.0, 0.458870649337769, 2.0, -0.72245591878891, 225.528076171875, 265.957000732422
CC(C)(C)O, -0.0548289157450199, 0.716318726539612, -47.6075630187988, 120.213050842285, 31.9668350219727, 145.230773925781, -18.4053535461426, 9.65453624725342, -15.9812393188477, 0.358110547065735, 167.820617675781, 10.9320697784424, 0.780284762382507, -6.17843770980835, 0.0287605337798595, 28.0598907470703, 0.180822357535362, 60.6997108459473, 32.932445526123, 14.5099296569824, 0.421008199453354, 80.7189102172852, 7.78613948822021, 40.3539581298828, 0.819177627563477, 274.987274169922, 3.24090218544006, 1.0, 0.283681243658066, 1.0, -0.141821295022964, 95.2281036376953, 240.458877563477
CN(C)c1ccc(cc1)Cc1ccc(cc1)N(C)C, -0.0130160497501493, 0.721690654754639, -183.40934753418, 475.603179931641, 102.342987060547, 268.870086669922, -7.89304065704346, 19.8359661102295, -111.22095489502, 0.784295260906219, 659.012512207031, 28.0105533599854, 0.258293598890305, -4.78640556335449, 0.0327105782926083, 27.7290077209473, 0.0156876724213362, 9.51313495635986, 1.31607580184937, 46.7894477844238, 0.0585708767175674, 265.388061523438, 0.78260749578476, 288.409729003906, 0.984312355518341, 596.895202636719, 12.0286951065063, 2.0, 0.278309345245361, 0.0, -0.302451908588409, 168.769104003906, 437.639190673828
CCn1nc(C)c2N=C(O)CN=C(c3ccccc3)c12, -0.0414216555655003, 0.777452707290649, -209.005859375, 730.146667480469, 63.7851333618164, 297.075988769531, -22.1756343841553, 27.1532611846924, -111.894065856934, 1.36383414268494, 939.152526855469, 25.8241405487061, 0.197721540927887, -11.8720197677612, 0.0507193207740784, 49.3288955688477, 0.164050757884979, 87.8267517089844, 6.70638418197632, 44.937858581543, 0.12494046241045, 222.828704833984, 3.37200546264648, 390.893737792969, 0.835949242115021, 447.536529541016, 14.5368595123291, 5.0, 0.222547292709351, 2.0, -0.390400052070618, 119.143646240234, 416.219635009766
ClC12C3(Cl)C(Cl)(Cl)C4(Cl)C2(Cl)C2(Cl)C4(Cl)C3(Cl)C1(Cl)C2(Cl)Cl, -0.150055900216103, 0.0, -874.567199707031, 0.0, 235.382583618164, -485.162445068359, -72.8014831542969, 0.0, -424.30712890625, 0.0, 874.567199707031, 5.03999996185303, 0.0877137333154678, -35.3205451965332, 0.0, 72.8014831542969, 0.0, 0.0, 3.46251368522644, 43.7599983215332, 0.126115366816521, 0.0, 0.0, 0.0, 1.0, 485.162445068359, 0.0, 0.0, 1.0, 0.0, -1.80262756347656, 485.162445068359, 0.0
CCC1(C(=NC(=O)N=C1O)O)c1ccccc1, -0.0789855942130089, 0.589623212814331, -296.495697021484, 426.000579833984, 74.2950134277344, 76.2674102783203, -33.6075096130371, 21.6274738311768, -126.155693054199, 1.00120210647583, 722.496276855469, 16.7164840698242, 0.204258933663368, -14.2996301651001, 0.0508296750485897, 55.2349853515625, 0.331003159284592, 140.838241577148, 2.68166565895081, 33.7275161743164, 0.218649342656136, 106.745971679688, 1.27210199832916, 181.258605957031, 0.668996870517731, 284.65087890625, 9.20225429534912, 5.0, 0.410376787185669, 2.0, -0.696834981441498, 174.610855102539, 250.878265380859
CC(C)CC(=O)O[C@H]1CC2(COC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@@]21CO2, -0.0650294125080109, 0.726852059364319, -682.332702636719, 1815.70068359375, 165.127883911133, 352.763732910156, -50.5616264343262, 26.9889125823975, -530.526916503906, 2.33524823188782, 2498.03344726562, 49.6230392456055, 0.120464108884335, -39.3126449584961, 0.0347115620970726, 77.550537109375, 0.240180745720863, 186.745178222656, 3.07732105255127, 72.1289596557617, 0.0816337987780571, 439.408508300781, 0.274698197841644, 1411.74255371094, 0.759819269180298, 590.774230957031, 20.9844036102295, 9.0, 0.273147940635681, 1.0, -0.877576470375061, 212.377838134766, 565.141540527344
OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1, -0.079718217253685, 0.640050411224365, -446.408538818359, 793.788879394531, 96.0334396362305, 144.678756713867, -41.1763610839844, 26.6180744171143, -230.580673217773, 1.53679025173187, 1240.19738769531, 27.6799335479736, 0.14510703086853, -21.2685737609863, 0.0515330955386162, 67.79443359375, 0.217847362160683, 112.523361206055, 2.62412714958191, 41.1020660400391, 0.167336493730545, 170.763473510742, 0.0, 410.010894775391, 0.782152652740479, 404.00048828125, 13.7488708496094, 7.0, 0.359949588775635, 5.0, -0.864255428314209, 185.922546386719, 330.601318359375
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1, -0.0574175044894218, 0.530458867549896, -506.56787109375, 572.289428710938, 210.580978393555, 40.7959022521973, -38.451831817627, 25.5484676361084, -339.242614746094, 0.854560792446136, 1078.85729980469, 19.0188980102539, 0.230252236127853, -25.7507457733154, 0.0381497852504253, 64.0003051757812, 0.129810199141502, 86.9323883056641, 3.56718325614929, 44.261100769043, 0.188046604394913, 237.901519775391, 2.22950720787048, 383.255554199219, 0.870189785957336, 582.755981445312, 17.1095123291016, 3.0, 0.469541132450104, 1.0, -0.75642329454422, 314.446228027344, 355.242126464844
C1CCc2c(C1)ccc1cc3c(ccc4ccccc34)cc21, -0.0210427045822144, 0.539828836917877, -215.977462768555, 253.364120483398, 133.286376953125, 42.8707313537598, -11.3249101638794, 18.0677700042725, -116.236259460449, 0.47077339887619, 469.341583251953, 15.3048982620239, 0.0701382607221603, -6.09491920471191, 0.0335715487599373, 29.3926792144775, 0.0, 0.0, 0.974943101406097, 48.055103302002, 0.0722237750887871, 156.358856201172, 0.934676587581635, 136.357269287109, 1.0, 538.18701171875, 9.72383880615234, 0.0, 0.460171163082123, 0.0, -0.401305615901947, 247.658126831055, 290.528869628906
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, -0.0166709385812283, 0.886968791484833, -212.53352355957, 1667.77478027344, 87.3472442626953, 680.348388671875, -14.6549873352051, 21.7931079864502, -186.83268737793, 1.8971951007843, 1880.30834960938, 69.9395599365234, 0.132349222898483, -12.8828182220459, 0.0247909836471081, 36.4480972290039, 0.056688878685236, 49.8337173461914, 0.719908714294434, 83.0844421386719, 0.212210521101952, 685.423767089844, 0.561135411262512, 1466.09741210938, 0.943311095237732, 829.240234375, 19.1577529907227, 4.0, 0.113031208515167, 0.0, -0.241769790649414, 99.36279296875, 779.711181640625
OC(=O)C(Cl)(Cl)Cl, -0.130505636334419, 0.14701335132122, -229.42756652832, 39.5421371459961, 75.4639129638672, -209.984298706055, -38.8175201416016, 10.1182794570923, -68.2408065795898, 0.13294181227684, 268.969696044922, 3.31120705604553, 0.361522018909454, -11.5458612442017, 0.034017950296402, 48.9357986450195, 0.372018247842789, 110.652900695801, 8.8646297454834, 12.3307933807373, 0.390266239643097, 13.0063028335571, 0.0, 11.7613906860352, 0.627981722354889, 186.786529541016, 3.00957536697388, 2.0, 0.852986633777618, 1.0, -0.771342098712921, 253.711868286133, 43.7275657653809
Clc1cc(Cl)c(N)c(Cl)c1, -0.080939456820488, 0.380369335412979, -172.04557800293, 105.612693786621, 95.293830871582, -93.8292922973633, -31.7414131164551, 14.0933227539062, -67.4698028564453, 0.269308567047119, 277.658264160156, 4.97282791137695, 0.422529369592667, -12.4477882385254, 0.0359374657273293, 45.8347358703613, 0.0480656884610653, 18.8495559692383, 7.96449089050293, 20.8671722412109, 0.175448760390282, 58.4975128173828, 5.71325302124023, 41.4173240661621, 0.951934337615967, 373.312835693359, 5.52687120437622, 1.0, 0.619630634784698, 1.0, -0.438710033893585, 242.995849609375, 149.166549682617
COS(=O)(=O)C, -0.0736966580152512, 0.658399403095245, -71.9656295776367, 138.706207275391, 33.619800567627, 99.3852081298828, -23.1199054718018, 10.5039491653442, -22.5768508911133, 0.442137807607651, 210.671844482422, 14.9512424468994, 0.406947672367096, -7.25311088562012, 0.0334822274744511, 33.6238555908203, 0.0778083279728889, 24.4098072052002, 9.76987075805664, 12.8267583847046, 0.393882721662521, 64.7986450195312, 0.158389642834663, 43.5145149230957, 0.922191679477692, 289.307342529297, 3.29526877403259, 3.0, 0.341600596904755, 0.0, -0.229396551847458, 107.165969848633, 206.551177978516
COP(=O)(OC)OC, -0.0553329028189182, 0.782518684864044, -80.1243667602539, 288.295196533203, 25.2486419677734, 192.524154663086, -18.853479385376, 15.0020771026611, -27.3006286621094, 0.846114933490753, 368.419555664062, 24.0248622894287, 0.265187621116638, -6.42391157150269, 0.0440294593572617, 33.8555564880371, 0.22459514439106, 76.5258941650391, 2.21280694007874, 18.1191368103027, 0.419031977653503, 90.8470458984375, 1.01568579673767, 98.2303009033203, 0.775404870510101, 264.202270507812, 5.11162996292114, 4.0, 0.217481300234795, 0.0, -0.235156267881393, 74.1020050048828, 266.626159667969
Cl.Cl.CCCCNNCCCC, , , , , , , , , , , , 24.8905544281006, , , , , , , , 35.3094444274902, , , , , , , , 2.0, , 2.0, , , 
Oc1ccc(O)cc1, -0.101799800992012, 0.565717875957489, -115.839584350586, 150.898513793945, 43.917911529541, 41.7973289489746, -32.3729133605957, 20.9636573791504, -36.837646484375, 0.474515169858932, 266.738098144531, 6.559241771698, 0.429665774106979, -10.294771194458, 0.065922275185585, 53.3365745544434, 0.456966459751129, 145.317932128906, 15.0752372741699, 16.164758682251, 0.259644895792007, 57.2097015380859, 9.92541980743408, 47.9865837097168, 0.543033540248871, 172.687759399414, 6.6665620803833, 0.0, 0.434282094240189, 2.0, -0.364268898963928, 138.10417175293, 179.901504516602
Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, -0.0606106445193291, 0.396717488765717, -434.874938964844, 285.972991943359, 285.257720947266, -142.041442871094, -41.678035736084, 18.0872001647949, -299.035491943359, 0.415878683328629, 720.847900390625, 11.9388628005981, 0.124397866427898, -28.6592998504639, 0.02630346827209, 59.7652359008789, 0.0, 0.0, 8.90415668487549, 41.5411376953125, 0.265073329210281, 187.5849609375, 0.0, 196.64518737793, 1.0, 687.635559082031, 12.4374027252197, 0.0, 0.603282511234283, 0.0, -0.632420659065247, 414.838500976562, 272.797058105469
O=Cc1ccco1, , , , , , , , , , , , 7.24682807922363, , , , , , , , 13.0711717605591, , , , , , , , 1.0, , 0.0, , , 
Oc1ccnc(O)n1, -0.11868204921484, 0.591345250606537, -126.953178405762, 183.708023071289, 34.3728485107422, 52.9840812683105, -34.4202919006348, 23.3601856231689, -36.819091796875, 0.633430004119873, 310.661193847656, 7.01282787322998, 0.32166463136673, -9.9826078414917, 0.0805465281009674, 57.7804756164551, 0.579526722431183, 168.074935913086, 12.2752628326416, 13.5111722946167, 0.249284565448761, 49.7393455505371, 2.24214386940002, 53.2791900634766, 0.420473277568817, 121.946090698242, 6.77494525909424, 2.0, 0.408654749393463, 2.0, -0.437737852334976, 118.51847076416, 171.502548217773
Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C, -0.0137013746425509, 0.803498387336731, -97.2760925292969, 397.763580322266, 55.009033203125, 321.1591796875, -7.24933338165283, 11.7947092056274, -51.4683265686035, 0.75178050994873, 495.039672851562, 26.236967086792, 0.3845494389534, -3.8355884552002, 0.0222922191023827, 19.0440425872803, 0.0178066808730364, 9.42143154144287, 2.09174251556396, 43.2050323486328, 0.232796147465706, 224.932846069336, 0.926986992359161, 210.454849243164, 0.982193291187286, 519.673889160156, 6.24052572250366, 0.0, 0.196501612663269, 1.0, -0.18385361135006, 103.968086242676, 425.127258300781
Oc1ccccc1O, -0.0832165479660034, 0.589959681034088, -112.486518859863, 161.843872070312, 38.7012939453125, 55.2748336791992, -25.5657863616943, 21.0155582427979, -34.55810546875, 0.526801228523254, 274.330383300781, 6.559241771698, 0.400645881891251, -7.85432100296021, 0.0684055685997009, 46.5813446044922, 0.393022000789642, 120.744216918945, 11.193151473999, 16.164758682251, 0.244030743837357, 55.6828308105469, 8.84267711639404, 49.7216758728027, 0.606977999210358, 186.475784301758, 6.45639944076538, 0.0, 0.410040318965912, 2.0, -0.366143226623535, 125.972579956055, 181.247421264648
Cl.Cl.Nc1ccc(cc1)c1ccc(N)cc1, , , , , , , , , , , , 14.8248977661133, , , , , , , , 37.0151023864746, , , , , , , , 2.0, , 2.0, , , 
CCCc1ccc2OCOc2c1, -0.0466611795127392, 0.711100459098816, -113.414916992188, 279.160675048828, 51.2939109802246, 177.901077270508, -19.6614322662354, 15.1825361251831, -47.7891845703125, 0.662513554096222, 392.575592041016, 16.9504833221436, 0.338667839765549, -8.28465843200684, 0.03603171184659, 34.8439674377441, 0.121791787445545, 51.3189125061035, 8.77683734893799, 27.2055168151855, 0.170934543013573, 126.25537109375, 0.741841197013855, 117.628807067871, 0.878208220005035, 370.047058105469, 6.39740419387817, 0.0, 0.288899570703506, 0.0, -0.269160121679306, 121.732444763184, 299.633514404297
Oc1ccc(cc1)N=C(C)O, -0.0871074572205544, 0.631786048412323, -136.226226806641, 233.738647460938, 44.4324607849121, 91.5586776733398, -30.2590579986572, 18.6087818145752, -47.3217506408691, 0.67286890745163, 369.964874267578, 11.158863067627, 0.338392823934555, -10.5112771987915, 0.053569532930851, 48.8678398132324, 0.378191769123077, 131.37483215332, 11.8053779602051, 22.7851371765137, 0.205735564231873, 76.2377700805664, 4.41020202636719, 81.1952438354492, 0.621808230876923, 216.001388549805, 6.46424770355225, 2.0, 0.368213951587677, 2.0, -0.39215761423111, 127.908767700195, 219.467437744141
Oc1ccnc(S)n1, -0.087950736284256, 0.557823002338409, -119.968139648438, 151.344345092773, 42.280891418457, 35.7605857849121, -27.1965293884277, 20.2346820831299, -37.097095489502, 0.489431798458099, 271.312469482422, 9.29282760620117, 0.39274725317955, -8.40983581542969, 0.0654368549585342, 47.4312133789062, 0.306960582733154, 94.9197540283203, 14.5852346420288, 15.6091718673706, 0.250124216079712, 53.3389434814453, 9.56147384643555, 46.799388885498, 0.693039417266846, 214.304824829102, 6.25706100463867, 2.0, 0.442176997661591, 1.0, -0.387964427471161, 136.731994628906, 172.492584228516
CCCCC(CC)CO, -0.0199329126626253, 0.910504281520844, -25.1244659423828, 255.60920715332, 12.4599180221558, 306.340270996094, -7.43750333786011, 14.969651222229, -9.37461185455322, 0.685046494007111, 280.733673095703, 19.6777267456055, 0.525565028190613, -2.7751317024231, 0.0401194766163826, 22.407154083252, 0.11743700504303, 43.8188934326172, 8.4266996383667, 26.8842735290527, 0.278763711452484, 126.763679504395, 7.74553155899048, 95.374641418457, 0.88256299495697, 329.307891845703, 5.58557796478271, 1.0, 0.0894957333803177, 1.0, -0.0673349276185036, 33.3932571411133, 339.733520507812
N=c1[nH]c(N)c2nc(c3ccccc3)c(=N)nc2[nH]1, -0.0659453943371773, 0.684288322925568, -370.328369140625, 802.667114257812, 85.6306381225586, 191.953964233398, -34.3442268371582, 38.4336585998535, -192.866256713867, 1.54122567176819, 1172.99548339844, 20.5645198822021, 0.139427900314331, -17.8864040374756, 0.0737976357340813, 72.7778854370117, 0.212693989276886, 110.77059173584, 0.932173430919647, 40.1554794311523, 0.0840854421257973, 185.599868774414, 3.77050852775574, 418.027404785156, 0.787306010723114, 410.02734375, 20.016170501709, 7.0, 0.315711677074432, 7.0, -0.711078822612762, 164.421997070312, 356.375946044922
Nc1cccc2c(N)cccc12, -0.0420113503932953, 0.688189506530762, -102.641204833984, 226.53694152832, 40.2713737487793, 135.262741088867, -15.0980014801025, 19.8708419799805, -36.8871078491211, 0.630356431007385, 329.178161621094, 9.61207008361816, 0.329637408256531, -5.42590665817261, 0.0552921406924725, 34.9688415527344, 0.103015743196011, 37.0217056274414, 5.99022006988525, 26.4679298400879, 0.135505944490433, 88.8819808959961, 3.96591639518738, 81.4126434326172, 0.896984279155731, 322.357421875, 7.14116525650024, 2.0, 0.311810523271561, 2.0, -0.285607039928436, 112.05818939209, 247.320938110352
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O, -0.0827557519078255, 0.524983644485474, -793.667297363281, 877.153625488281, 226.746459960938, 34.5224304199219, -57.1760482788086, 37.1962051391602, -548.345703125, 1.26957893371582, 1670.82092285156, 26.0388984680176, 0.148688361048698, -39.503002166748, 0.0538372248411179, 94.3722534179688, 0.363697171211243, 251.278823852539, 4.36150979995728, 52.3251037597656, 0.121268428862095, 250.598052978516, 1.25471675395966, 606.026489257812, 0.636302828788757, 439.622406005859, 25.6989040374756, 8.0, 0.475016385316849, 3.0, -1.1487420797348, 328.189392089844, 362.711822509766
CCCCOCCO, -0.0494221933186054, 0.854223370552063, -47.5686874389648, 278.743438720703, 18.3141117095947, 251.10546875, -17.5174541473389, 14.9183874130249, -16.8604869842529, 0.786422073841095, 326.312133789062, 17.2208976745605, 0.427290380001068, -6.20897579193115, 0.0420894175767899, 32.4358406066895, 0.168466418981552, 59.7120971679688, 16.0140686035156, 21.4991016387939, 0.227923065423965, 107.31721496582, 3.71100401878357, 98.7992477416992, 0.831533551216125, 294.733001708984, 5.28774929046631, 2.0, 0.145776644349098, 1.0, -0.134206086397171, 51.6698150634766, 302.775268554688
CCS(=O)(=O)c1ccc(c2ccccc12)S(=O)(=O)N, -0.0703515782952309, 0.541460514068604, -360.472473144531, 425.659301757812, 135.665588378906, 45.1035690307617, -38.2666397094727, 16.8721199035645, -196.073348999023, 0.782556414604187, 786.131774902344, 26.5036907196045, 0.155511260032654, -20.8145389556885, 0.0310186706483364, 55.1387596130371, 0.287110179662704, 156.169082641602, 2.59696483612061, 39.8963088989258, 0.165305271744728, 160.198959350586, 0.166182994842529, 231.530700683594, 0.712889850139618, 387.765228271484, 9.17732524871826, 5.0, 0.458539515733719, 1.0, -0.662713229656219, 249.415374755859, 294.518951416016
OCc1ccco1, , , , , , , , , , , , 8.47524166107178, , , , , , , , 14.4047584533691, , , , , , , , 1.0, , 1.0, , , 
O=CN(C)/N=C/CC(C)C, -0.0442012213170528, 0.802912056446075, -59.0696907043457, 240.642684936523, 26.8888874053955, 223.770584106445, -16.3264102935791, 12.4241371154785, -21.8183097839355, 0.651502788066864, 299.712371826172, 18.24289894104, 0.348448485136032, -6.03041362762451, 0.033636424690485, 28.7505474090576, 0.184875980019569, 68.2868194580078, 16.4927196502686, 24.6571025848389, 0.25725257396698, 109.542037963867, 3.0419328212738, 88.885124206543, 0.815124034881592, 301.078765869141, 4.58904838562012, 3.0, 0.197087913751602, 0.0, -0.159922018647194, 72.797492980957, 296.568084716797
O=C(OC/C=C/c1ccccc1)c1ccccc1N, -0.0436667203903198, 0.620667636394501, -322.616912841797, 527.869201660156, 119.410095214844, 135.403945922852, -24.4997215270996, 25.5760173797607, -181.007965087891, 0.940839946269989, 850.486145019531, 18.6121044158936, 0.202907934784889, -13.7458534240723, 0.0455850437283516, 50.075740814209, 0.110955186188221, 62.2526969909668, 1.66423320770264, 40.865894317627, 0.194654867053032, 195.38005065918, 1.17535352706909, 296.167144775391, 0.88904482126236, 498.808929443359, 14.3497219085693, 3.0, 0.379332363605499, 1.0, -0.575011551380157, 212.828842163086, 348.232788085938
OC(=O)CN(CC(=O)O)CC(=O)O, -0.166535511612892, 0.437632739543915, -429.469970703125, 334.21240234375, 77.2819137573242, -46.2397613525391, -61.7356147766113, 20.6564331054688, -159.206848144531, 0.901557981967926, 763.682373046875, 14.6928634643555, 0.160442620515823, -22.8857269287109, 0.0557219609618187, 82.3920440673828, 0.733358860015869, 271.860107421875, 5.13580751419067, 22.4731369018555, 0.132578030228615, 60.1405868530273, 1.92209351062775, 123.894348144531, 0.266641110181808, 98.8453063964844, 7.65745162963867, 7.0, 0.562367260456085, 3.0, -1.15852093696594, 208.472579956055, 162.232833862305
C=CCc1ccc(OC)cc1, -0.0292825978249311, 0.753405213356018, -77.9359359741211, 238.112655639648, 41.8856163024902, 208.874816894531, -12.0684127807617, 16.5546283721924, -32.1202011108398, 0.577752649784088, 316.048583984375, 15.0344839096069, 0.454656660556793, -4.97382688522339, 0.0401678793132305, 28.6230392456055, 0.0463665388524532, 19.109317779541, 8.68817901611328, 26.4035167694092, 0.0980195105075836, 127.970443725586, 0.554864645004272, 98.1347961425781, 0.953633487224579, 393.026672363281, 6.82275772094727, 0.0, 0.246594771742821, 0.0, -0.189102470874786, 101.630577087402, 310.505401611328
CC(=O)O[C@@]1(CC[C@H]2C3C=C(Cl)C4=CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(=O)C, -0.0631032288074493, 0.685080170631409, -376.940368652344, 820.000244140625, 145.429870605469, 251.545532226562, -42.8823280334473, 19.9365043640137, -256.152984619141, 1.20666635036469, 1196.94067382812, 36.9130020141602, 0.170813784003258, -29.1410465240479, 0.0293374415487051, 62.8188323974609, 0.180371820926666, 122.573188781738, 0.0, 66.9649963378906, 0.147010937333107, 316.369750976562, 0.221918195486069, 557.238037109375, 0.819628179073334, 556.985229492188, 13.5480194091797, 4.0, 0.314919859170914, 0.0, -0.554684281349182, 214.006423950195, 465.551971435547
Cl.Cl.Nc1ccc(O)c(N)c1, , , , , , , , , , , , 10.4520702362061, , , , , , , , 24.5899295806885, , , , , , , , 2.0, , 3.0, , , 
ClC(=C)Cl, -0.0626701936125755, 0.38658931851387, -49.0032577514648, 30.8832836151123, 51.2267150878906, -65.5475616455078, -18.1106338500977, 10.6174468994141, -14.1611175537109, 0.106868781149387, 79.8865432739258, 3.0264139175415, 0.398324877023697, -5.2336688041687, 0.036740705370903, 28.7280807495117, 0.0, 0.0, 28.8984069824219, 9.21358585357666, 0.589040040969849, 32.2845726013184, 23.7299041748047, 8.92474937438965, 1.0, 288.983184814453, 3.06826376914978, 0.0, 0.613410711288452, 0.0, -0.169571295380592, 177.265380859375, 111.717819213867
OCC1N=C(O)C(CC)N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C1O)c1ccccc1, -0.0895618572831154, 0.586523950099945, -1517.14733886719, 2152.10327148438, 283.704254150391, 143.342178344727, -74.1875152587891, 42.2809181213379, -1256.71118164062, 2.59809708595276, 3669.25048828125, 42.9474182128906, 0.0887326970696449, -61.4523620605469, 0.0510430596768856, 116.468437194824, 0.307315766811371, 254.561416625977, 2.8883683681488, 78.3845825195312, 0.052032433450222, 402.440063476562, 0.00981809943914413, 1782.66955566406, 0.692684233188629, 573.77685546875, 35.0229034423828, 12.0, 0.413476079702377, 6.0, -1.83155524730682, 342.498046875, 485.840240478516
ClCCOS(=O)OC(C)COc1ccc(cc1)C(C)(C)C, -0.0453962162137032, 0.687263369560242, -360.495178222656, 792.216552734375, 148.580902099609, 258.151672363281, -31.2904472351074, 26.3633899688721, -248.480072021484, 1.14934861660004, 1152.71166992188, 35.6897621154785, 0.204955026507378, -21.5677032470703, 0.038248036056757, 57.6538352966309, 0.0939426645636559, 64.7522659301758, 2.27054882049561, 50.0242385864258, 0.182491928339005, 326.518218994141, 5.00848245620728, 546.054504394531, 0.906057357788086, 624.522094726562, 18.1716079711914, 3.0, 0.312736630439758, 0.0, -0.523006856441498, 215.561340332031, 473.713012695312
CCc1nccc(c1)C(=N)S, -0.0567648783326149, 0.659160256385803, -103.189811706543, 199.561889648438, 47.0341949462891, 118.248695373535, -21.0868377685547, 14.2717990875244, -38.3326263427734, 0.537212193012238, 302.751708984375, 14.5320701599121, 0.359598189592361, -7.83327198028564, 0.0384190827608109, 35.3586387634277, 0.131374761462212, 48.802677154541, 11.1523656845093, 25.8479309082031, 0.230515018105507, 90.9608459472656, 4.05407428741455, 74.1326217651367, 0.868625223636627, 322.674163818359, 5.30164289474487, 2.0, 0.340839743614197, 1.0, -0.277782648801804, 126.614067077637, 244.862762451172
OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N(C)N=O, -0.0893178135156631, 0.676711678504944, -522.146667480469, 1092.96472167969, 116.593132019043, 212.244644165039, -53.6388626098633, 33.9321327209473, -313.569610595703, 1.81997191905975, 1615.11145019531, 26.3053112030029, 0.146119758486748, -32.2122497558594, 0.0565027631819248, 87.5709991455078, 0.312240123748779, 187.512481689453, 5.27655982971191, 40.6386871337891, 0.0782452374696732, 244.054397583008, 1.07664775848389, 656.368347167969, 0.687759876251221, 413.026885986328, 20.3775825500488, 9.0, 0.323288321495056, 4.0, -0.869462788105011, 194.147354125977, 406.391998291016
ClC=C(OP(=O)(OC)OC)c1cc(Cl)c(Cl)cc1Cl, -0.0785543397068977, 0.458947718143463, -494.260070800781, 419.256225585938, 177.912292480469, -47.08154296875, -45.0457191467285, 19.3670883178711, -283.425476074219, 0.731132626533508, 913.516296386719, 25.7048625946045, 0.17981643974781, -25.8307437896729, 0.0337738804519176, 64.4128112792969, 0.101782992482185, 58.3658180236816, 0.768145203590393, 39.1591377258301, 0.287738502025604, 150.914138793945, 2.38822174072266, 240.415725708008, 0.898217022418976, 515.068054199219, 11.1057443618774, 4.0, 0.541052281856537, 0.0, -0.861930370330811, 310.257720947266, 263.176177978516
Nc1ccc(Cl)c(N)c1, -0.0618980005383492, 0.589122354984283, -117.580276489258, 168.588302612305, 48.5113410949707, 61.2465934753418, -21.2687511444092, 19.1589069366455, -40.4017181396484, 0.490638971328735, 286.168579101562, 6.75244903564453, 0.363095372915268, -7.3081488609314, 0.0557577647268772, 40.4276580810547, 0.112886384129524, 38.7888526916504, 7.10084342956543, 19.607551574707, 0.149083182215691, 69.5562591552734, 3.35409188270569, 57.9285697937012, 0.887113630771637, 304.82080078125, 6.58318567276001, 2.0, 0.410877674818039, 2.0, -0.342191398143768, 141.181533813477, 202.428131103516
Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(c1)N(=O)=O, -0.0534696318209171, 0.519366979598999, -443.262298583984, 478.984527587891, 198.880172729492, 24.9161109924316, -34.3950653076172, 20.9413928985596, -285.134490966797, 0.744616329669952, 922.246826171875, 16.787691116333, 0.249785959720612, -22.1250915527344, 0.0325549207627773, 55.3364562988281, 0.0722001418471336, 46.443717956543, 9.31884288787842, 44.2943077087402, 0.151974231004715, 214.907806396484, 1.38849830627441, 308.11328125, 0.927799880504608, 596.81982421875, 13.4708337783813, 2.0, 0.480633050203323, 1.0, -0.689083516597748, 309.173706054688, 334.089813232422
O1CCOCC1, -0.072637252509594, 0.806799292564392, -36.3400192260742, 151.754608154297, 12.0892753601074, 153.489990234375, -18.1700096130371, 12.0008039474487, -9.09035587310791, 0.606661081314087, 188.094619750977, 12.5776557922363, 0.5, -4.54517793655396, 0.047974955290556, 30.1708126068115, 0.193200722336769, 48.3286323547363, 12.0750389099121, 13.978343963623, 0.0938867479562759, 50.4843788146973, 0.280498087406158, 37.9609985351562, 0.806799292564392, 201.818634033203, 3.00196814537048, 2.0, 0.193200722336769, 0.0, -0.145274505019188, 48.3286323547363, 201.818634033203
O=N(=O)c1ccccc1, -0.0469795353710651, 0.49109810590744, -83.7750244140625, 80.8441848754883, 55.7059211730957, -5.8904128074646, -15.5432691574097, 10.4519157409668, -27.7171268463135, 0.24435156583786, 164.619201660156, 6.72203493118286, 0.254671931266785, -5.14252042770386, 0.0315909199416637, 25.9951858520508, 0.0, 0.0, 11.5391521453857, 16.5979652404785, 0.254047274589539, 53.7570686340332, 1.67778337001801, 26.7474517822266, 1.0, 330.851898193359, 3.45803642272949, 0.0, 0.50890189409256, 0.0, -0.253210037946701, 168.371170043945, 162.480743408203
OC(=N)OCC(COC(=N)O)c1ccccc1, -0.0819964036345482, 0.614153981208801, -415.595672607422, 661.506713867188, 99.0625381469727, 115.682807922363, -41.5472717285156, 37.1294097900391, -210.580780029297, 1.30552911758423, 1077.10241699219, 19.1368980407715, 0.153296291828156, -21.0518474578857, 0.0732774510979652, 78.6766815185547, 0.374359518289566, 189.686569213867, 5.22574806213379, 34.1031036376953, 0.129555895924568, 157.678588867188, 1.63789188861847, 335.183013916016, 0.625640511512756, 317.009704589844, 18.8133335113525, 6.0, 0.385846018791199, 4.0, -0.820206642150879, 195.506729125977, 311.189544677734
OCC(CO)(CBr)CBr, -0.0872993171215057, 0.561884045600891, -187.068634033203, 239.915649414062, 69.1416549682617, 49.1681594848633, -34.6805686950684, 22.1121120452881, -74.3149719238281, 0.603925347328186, 426.984283447266, 13.5120697021484, 0.367468804121017, -13.7772188186646, 0.0556614957749844, 56.7926788330078, 0.26980721950531, 107.183738708496, 7.32556581497192, 23.1719303131104, 0.195151627063751, 88.6742248535156, 7.84858560562134, 95.3090057373047, 0.73019278049469, 290.076721191406, 8.78426837921143, 2.0, 0.438115954399109, 2.0, -0.470896691083908, 174.046157836914, 223.214309692383
SC1=NCCN1, -0.0573814325034618, 0.661882758140564, -61.3177642822266, 120.032844543457, 26.827033996582, 91.1975860595703, -16.1630783081055, 12.4646129608154, -17.2718563079834, 0.426135182380676, 181.350601196289, 10.8192415237427, 0.413182497024536, -4.5527811050415, 0.0442513041198254, 28.6276912689209, 0.126832127571106, 35.7257995605469, 4.73382997512817, 14.3807582855225, 0.206047922372818, 52.5153770446777, 1.34782528877258, 33.8105926513672, 0.873167872428894, 245.952041625977, 3.51100516319275, 2.0, 0.338117212057114, 1.0, -0.21768756210804, 95.2401275634766, 186.437713623047
Cl.Cc1ccc(N)c(C)c1, , , , , , , , , , , , 12.8784837722778, , , , , , , , 25.3615169525146, , , , , , , , 1.0, , 1.0, , , 
OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1, , , , , , , , , , , , 13.8336563110352, , , , , , , , 30.9043445587158, , , , , , , , 2.0, , 2.0, , , 
COc1ccc(O)c(c1)C(C)(C)C, -0.0366064645349979, 0.802448749542236, -87.0985336303711, 353.792327880859, 39.916072845459, 271.904144287109, -16.4547710418701, 18.540620803833, -39.1511840820312, 0.787071824073792, 440.890869140625, 19.4073123931885, 0.367131263017654, -7.39649295806885, 0.0412467978894711, 34.9953918457031, 0.141046747565269, 63.4011421203613, 4.93498754501343, 31.6326885223389, 0.22205413877964, 162.138214111328, 4.81404638290405, 159.031234741211, 0.858953237533569, 386.103332519531, 8.33409214019775, 0.0, 0.197551235556602, 1.0, -0.193765670061111, 88.8001708984375, 360.704315185547
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl, -0.111042901873589, 0.309330940246582, -427.785919189453, 191.593078613281, 165.798294067383, -186.838027954102, -54.405876159668, 8.00162410736084, -209.595275878906, 0.391043245792389, 619.378967285156, 13.1816558837891, 0.291356205940247, -26.6563587188721, 0.0163313895463943, 62.4075012207031, 0.0663794651627541, 32.5228652954102, 9.47573852539062, 40.3363456726074, 0.181461408734322, 74.2563171386719, 0.0, 93.8717346191406, 0.933620512485504, 457.430816650391, 3.92042517662048, 1.0, 0.690669059753418, 0.0, -0.873115003108978, 338.395843505859, 151.557830810547
Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, -0.0761397927999496, 0.33418482542038, -583.245239257812, 292.741455078125, 282.083374023438, -215.856994628906, -49.5591201782227, 23.5567646026611, -379.632232666016, 0.449751228094101, 875.986694335938, 11.9388628005981, 0.277961194515228, -32.2578544616699, 0.0361912623047829, 73.1158828735352, 0.0977958664298058, 63.6549835205078, 4.49629878997803, 42.3431358337402, 0.225426197052002, 141.582809448242, 5.72110557556152, 190.544372558594, 0.902204155921936, 587.241455078125, 15.3330144882202, 1.0, 0.66581517457962, 1.0, -0.896064519882202, 433.376708984375, 217.519714355469
ClC/C=C/Cl, -0.0684068128466606, 0.506927847862244, -65.6924514770508, 67.538459777832, 69.6534118652344, 5.20768070220947, -25.7107830047607, 11.0389394760132, -24.6905879974365, 0.179694667458534, 133.230911254883, 5.21282815933228, 0.476484477519989, -9.66342830657959, 0.029370503500104, 36.7497215270996, 0.0, 0.0, 36.4689674377441, 12.3071718215942, 0.231378927826881, 71.610725402832, 11.5423889160156, 25.3844108581543, 1.0, 375.851196289062, 4.14899873733521, 0.0, 0.493072152137756, 0.0, -0.174783125519753, 185.321762084961, 190.529449462891
CCCCN(N)C=O, -0.051370944827795, 0.795466184616089, -63.3467674255371, 246.366134643555, 24.6940021514893, 205.329284667969, -17.8496913909912, 19.3361949920654, -22.0108909606934, 0.709035277366638, 309.712890625, 14.0764837265015, 0.317749559879303, -6.20217227935791, 0.0556490644812584, 37.1858863830566, 0.21995897591114, 76.4284133911133, 13.6913585662842, 19.8035163879395, 0.227410063147545, 96.0390853881836, 3.37562108039856, 85.6040191650391, 0.780041038990021, 271.038269042969, 6.71868324279785, 3.0, 0.204533845186234, 1.0, -0.182310342788696, 71.0686950683594, 276.397979736328
CCC1(C(=NCN=C1O)O)c1ccccc1, -0.059795193374157, 0.656664729118347, -241.986450195312, 462.824523925781, 66.8995742797852, 138.31005859375, -26.3948230743408, 23.1416835784912, -106.817771911621, 1.04848909378052, 704.810974121094, 17.9448986053467, 0.217442318797112, -11.6512145996094, 0.0524254851043224, 49.536506652832, 0.270162791013718, 119.255378723145, 4.33475732803345, 34.2591018676758, 0.13725620508194, 127.952461242676, 3.2884087562561, 204.300216674805, 0.729837238788605, 322.165100097656, 10.2152128219604, 4.0, 0.34333524107933, 2.0, -0.548199415206909, 151.555206298828, 289.865264892578
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1, -0.053428191691637, 0.693997502326965, -229.917205810547, 521.440063476562, 94.2313385009766, 215.30859375, -29.6487007141113, 24.8453140258789, -127.587066650391, 0.939656734466553, 751.357299804688, 21.8641395568848, 0.266177982091904, -16.4528388977051, 0.0447722896933556, 54.4940147399902, 0.208236590027809, 115.555931091309, 9.74845409393311, 46.6198616027832, 0.160849094390869, 213.711700439453, 3.48714518547058, 289.360748291016, 0.791763424873352, 439.370208740234, 13.787314414978, 0.0, 0.306002497673035, 2.0, -0.414320349693298, 169.808792114258, 385.117370605469
C=CC(=C)Cl, -0.0445386692881584, 0.518732607364655, -59.8944206237793, 64.557014465332, 61.8987731933594, 13.4361667633057, -15.9729452133179, 10.5963535308838, -21.4799938201904, 0.180009588599205, 124.451431274414, 5.88603496551514, 0.377663969993591, -5.72839307785034, 0.0295466780662537, 26.569299697876, 0.0, 0.0, 24.7544345855713, 12.5539646148682, 0.187073335051537, 66.717399597168, 3.38284254074097, 23.1521434783936, 1.0, 358.630950927734, 3.80018043518066, 0.0, 0.481267422437668, 0.0, -0.167008504271507, 172.597396850586, 186.033569335938
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC, -0.0213876739144325, 0.830562829971313, -268.742858886719, 1317.3486328125, 99.1514358520508, 505.742156982422, -16.3609561920166, 21.7673873901367, -205.580581665039, 1.72208893299103, 1586.09143066406, 47.289867401123, 0.150228843092918, -12.5156621932983, 0.0284551680088043, 38.128345489502, 0.0595477633178234, 45.5523338317871, 0.744432389736176, 70.7861328125, 0.141805157065392, 486.029693603516, 0.401362270116806, 1007.73388671875, 0.940452218055725, 719.419006347656, 16.6514263153076, 4.0, 0.169437170028687, 0.0, -0.351311028003693, 129.61457824707, 635.356750488281
CCc1ccccc1, -0.0165209136903286, 0.723820328712463, -40.2343215942383, 105.447364807129, 30.0959987640381, 147.770599365234, -5.45371675491333, 10.560583114624, -13.2817468643188, 0.319431096315384, 145.681686401367, 10.9320697784424, 0.139904662966728, -1.80032575130463, 0.0319911129772663, 16.0142993927002, 0.0, 0.0, 4.71219968795776, 20.7479305267334, 0.140554934740067, 78.8765335083008, 2.75489544868469, 34.8092155456543, 1.0, 330.109893798828, 3.48615288734436, 0.0, 0.276179671287537, 0.0, -0.121881596744061, 91.1696395874023, 238.940246582031
OC(=N)NNc1ccccc1, -0.0685849487781525, 0.587756514549255, -208.821319580078, 297.727203369141, 64.9972915649414, 69.6915435791016, -27.2332534790039, 27.9596843719482, -82.9173812866211, 0.749804079532623, 506.548522949219, 9.83886337280273, 0.262751519680023, -10.8135986328125, 0.0704144090414047, 55.1929359436035, 0.287441968917847, 114.135543823242, 8.50801753997803, 22.4231376647949, 0.173533409833908, 92.6699447631836, 2.87604546546936, 118.219528198242, 0.712558031082153, 282.937805175781, 11.1020450592041, 4.0, 0.412243485450745, 4.0, -0.525901138782501, 163.690887451172, 233.382446289062
CC(=C)CCl, -0.0437464639544487, 0.680521786212921, -41.5961608886719, 88.6041564941406, 39.7465400695801, 127.347007751465, -15.4302158355713, 11.7694492340088, -14.671763420105, 0.251203119754791, 130.200317382812, 8.07244873046875, 0.456997215747833, -5.44253301620483, 0.0333677604794502, 27.1996650695801, 0.0, 0.0, 32.5118865966797, 13.8875513076782, 0.188508883118629, 84.6642761230469, 11.8033447265625, 31.252384185791, 1.0, 352.719177246094, 4.15131044387817, 0.0, 0.319478183984756, 0.0, -0.117929965257645, 112.686080932617, 240.033096313477
Clc1c(Cl)c(N(=O)=O)c(Cl)c(Cl)c1Cl, -0.107287175953388, 0.148587003350258, -344.313720703125, 60.0889854431152, 178.828308105469, -322.103759765625, -49.1695022583008, 7.72364330291748, -157.798309326172, 0.131113335490227, 404.402709960938, 3.35599994659424, 0.143447697162628, -22.5342864990234, 0.0168528836220503, 56.8931465148926, 0.0, 0.0, 6.01753997802734, 24.1639995574951, 0.203607723116875, 31.2087802886963, 0.947671890258789, 27.5386638641357, 1.0, 458.298034667969, 3.53973054885864, 0.0, 0.851413011550903, 0.0, -0.751287817955017, 390.200897216797, 68.0971298217773
Nc1ccc(cc1)Oc1ccc(N)c(N)c1, -0.0649020075798035, 0.657150685787201, -254.283615112305, 487.393859863281, 91.0679626464844, 161.985977172852, -33.4494743347168, 29.9690074920654, -131.053771972656, 0.945690214633942, 741.677490234375, 14.1476907730103, 0.215298101305962, -17.2393321990967, 0.0581488572061062, 63.4184837341309, 0.197988286614418, 102.040046691895, 3.04732847213745, 33.890308380127, 0.0862710773944855, 174.552978515625, 1.49625849723816, 251.195129394531, 0.802011728286743, 413.344207763672, 15.4455547332764, 3.0, 0.342849314212799, 3.0, -0.493386447429657, 176.699142456055, 338.685119628906
C#CC(C)(C)N=C(O)c1cc(Cl)cc(Cl)c1, -0.077712282538414, 0.473020762205124, -294.874847412109, 264.682006835938, 122.216720581055, -25.9853229522705, -37.424690246582, 16.1404151916504, -142.005874633789, 0.549611568450928, 559.556884765625, 14.1852769851685, 0.296468198299408, -18.0229873657227, 0.0335155315697193, 53.5651054382324, 0.132625803351402, 63.8699531555176, 10.1992378234863, 34.716724395752, 0.188881888985634, 109.702705383301, 3.80239319801331, 127.465606689453, 0.867374181747437, 417.710174560547, 7.77290296554565, 2.0, 0.526979207992554, 1.0, -0.612306892871857, 253.782730102539, 227.797409057617
CC(=Nc1ccc2c(c1)Cc1ccccc21)O, -0.0453017763793468, 0.61264967918396, -228.63703918457, 361.6220703125, 127.062141418457, 129.037582397461, -25.9460582733154, 25.2892417907715, -130.949172973633, 0.631391584873199, 590.259094238281, 15.5316905975342, 0.337852209806442, -14.8602981567383, 0.044154979288578, 51.2353019714355, 0.166085302829742, 95.1233978271484, 12.200249671936, 36.9703102111816, 0.21260978281498, 200.966888427734, 8.01923561096191, 207.114776611328, 0.833914697170258, 477.614807128906, 14.4841146469116, 2.0, 0.387350291013718, 1.0, -0.399199932813644, 221.850311279297, 350.887878417969
CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O, , , , , , , , , , , , 37.7417945861816, , , , , , , , 61.840202331543, , , , , , , , 7.0, , 2.0, , , 
OCC1COC(O1)C(C)I, -0.0742338895797729, 0.611438035964966, -184.474853515625, 290.288208007812, 59.8940277099609, 87.5034484863281, -29.1449851989746, 17.8888244628906, -72.4267196655273, 0.739380061626434, 474.763031005859, 19.4472770690918, 0.324988603591919, -11.4426202774048, 0.0455638207495213, 47.0338096618652, 0.235403701663017, 92.4219055175781, 11.9578561782837, 25.6507225036621, 0.173536017537117, 94.248779296875, 5.80836486816406, 113.970123291016, 0.764596283435822, 300.188354492188, 7.02333545684814, 3.0, 0.388561934232712, 1.0, -0.469867646694183, 152.553405761719, 240.056854248047
OC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)N, , , , , , , , , , , , 21.7952766418457, , , , , , , , 39.7447242736816, , , , , , , , 6.0, , 3.0, , , 
OCC1OC([C@H](O)[C@@H]1O)n1cnc(=N)nc1O, -0.110110074281693, 0.674655318260193, -445.692657470703, 924.216430664062, 74.6728286743164, 167.348266601562, -52.7517051696777, 44.5946998596191, -213.523132324219, 1.92914211750031, 1369.90905761719, 22.707311630249, 0.137538269162178, -25.2723693847656, 0.0930837392807007, 97.3464050292969, 0.517667531967163, 248.004974365234, 3.04345750808716, 33.1586875915527, 0.0746685117483139, 154.846298217773, 2.35219216346741, 442.775024414062, 0.482332438230515, 231.076568603516, 21.3644981384277, 9.0, 0.32534471154213, 7.0, -0.930306434631348, 155.866638183594, 323.214904785156
N=c1[nH]c2c3cccnc3ccc2n1C, -0.0458689630031586, 0.669688284397125, -167.326416015625, 339.244812011719, 63.7256088256836, 149.065399169922, -20.1471633911133, 20.8875942230225, -73.4952850341797, 0.772357225418091, 506.571228027344, 14.8920698165894, 0.241165667772293, -8.84930038452148, 0.0475546978414059, 41.0347595214844, 0.155968129634857, 68.5063552856445, 7.68535423278809, 30.4279308319092, 0.164234414696693, 129.200057983398, 3.65136742591858, 149.007522583008, 0.844031870365143, 370.726684570312, 9.17452144622803, 4.0, 0.330311715602875, 2.0, -0.380951344966888, 145.08381652832, 294.149230957031
[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, , , , , , , , , , , , 52.3793106079102, , , , , , , , 204.620681762695, , , , , , , , 18.0, , 2.0, , , 
Cc1ncc[nH]1, -0.0230360459536314, 0.850227534770966, -29.561653137207, 167.815460205078, 14.3582401275635, 216.877716064453, -7.13251256942749, 13.5757150650024, -9.15299797058105, 0.54199755191803, 197.377105712891, 12.2520704269409, 0.471505552530289, -2.20839715003967, 0.0438458062708378, 20.7082271575928, 0.0665862485766411, 20.6167011260986, 4.90210580825806, 15.9079303741455, 0.193905726075172, 81.5087890625, 4.0493745803833, 51.9596939086914, 0.933413743972778, 289.00732421875, 4.20336723327637, 2.0, 0.149772450327873, 2.0, -0.095475971698761, 46.3731460571289, 263.250854492188
[K+].O=N(=O)c1ccc(/C=C/c2ccc3c(n2)n(C)cc(C(=O)[O-])c3=O)o1, , , , , , , , , , , , 22.4644832611084, , , , , , , , 87.6735153198242, , , , , , , , 5.0, , 0.0, , , 
ClCCOCCCl, -0.0779185220599174, 0.584213852882385, -115.286972045898, 161.987716674805, 61.8046722412109, 64.9365539550781, -30.0411376953125, 13.2663059234619, -44.4483757019043, 0.420152008533478, 277.274688720703, 11.5016555786133, 0.524487435817719, -11.5822257995605, 0.0344091802835464, 43.3074417114258, 0.0330921523272991, 12.7585315704346, 6.69168949127197, 17.5363445281982, 0.100713536143303, 86.8406677246094, 0.171034470200539, 62.4536399841309, 0.966907858848572, 372.786987304688, 5.11476469039917, 1.0, 0.415786147117615, 0.0, -0.299023002386093, 160.304473876953, 225.241027832031
Cl.Cl.Nc1c(F)c(N)c(F)c(F)c1F, , , , , , , , , , , , 10.8912420272827, , , , , , , , 23.3487586975098, , , , , , , , 2.0, , 2.0, , , 
Cl.Cc1ccc(C)c(N)c1, , , , , , , , , , , , 12.8784837722778, , , , , , , , 25.3615169525146, , , , , , , , 1.0, , 1.0, , , 
Cl.Cc1cc(C)c(N)c(C)c1, , , , , , , , , , , , 15.0648975372314, , , , , , , , 28.4551029205322, , , , , , , , 1.0, , 1.0, , , 
COc1sc(=O)n(CSP(=S)(OC)OC)n1, -0.0592856518924236, 0.68338280916214, -295.298461914062, 637.368713378906, 93.6108474731445, 199.427230834961, -32.2363204956055, 20.8795051574707, -160.567260742188, 1.17218160629272, 932.667175292969, 30.8576908111572, 0.206955119967461, -17.5283603668213, 0.0383993946015835, 53.1158256530762, 0.200754940509796, 109.159637451172, 4.09032964706421, 36.96630859375, 0.162674844264984, 202.048538208008, 1.18688976764679, 346.566497802734, 0.799245059490204, 434.586059570312, 11.353141784668, 6.0, 0.31661719083786, 1.0, -0.543081879615784, 172.159240722656, 371.586456298828