path: root/nch/data/05/LOAEL-mol_new-features.csv

InChI,Cdk.KierHallSmarts.khs.ssS,Cdk.ChiCluster.VC-5,Cdk.AutocorrelationPolarizability.ATSp2,Cdk.KappaShapeIndices.Kier3,Cdk.AutocorrelationCharge.ATSc5,Cdk.PetitjeanShapeIndex.topoShape,Cdk.ChiCluster.SC-5,Cdk.CarbonTypes.C2SP2,Cdk.AutocorrelationPolarizability.ATSp3,Cdk.CarbonTypes.C1SP2,Cdk.CarbonTypes.C2SP3,Cdk.AutocorrelationPolarizability.ATSp4,Cdk.KierHallSmarts.khs.dO,Cdk.ChiPathCluster.SPC-4,Cdk.CarbonTypes.C1SP3,Cdk.WienerNumbers.WPATH,Cdk.MDE.MDEC-12,Cdk.MDE.MDEC-33,Cdk.AutocorrelationPolarizability.ATSp5,Cdk.ChiPathCluster.SPC-5,Cdk.MDE.MDEC-13,Cdk.ChiPathCluster.SPC-6,Cdk.ChiChain.SCH-5,Cdk.KierHallSmarts.khs.dsN,Cdk.PetitjeanNumber.PetitjeanNumber,Cdk.ChiChain.SCH-6,Cdk.MDE.MDEO-11,Cdk.KierHallSmarts.khs.sssN,Cdk.ChiChain.SCH-7,Cdk.MDE.MDEN-22,Cdk.EccentricConnectivityIndex.ECCEN,Cdk.KierHallSmarts.khs.sOH,Cdk.MDE.MDEO-12,Cdk.ChiChain.VCH-5,Cdk.ChiPath.VP-0,Cdk.ChiPath.VP-1,Cdk.ChiChain.VCH-6,Cdk.AutocorrelationMass.ATSm1,Cdk.ChiPath.VP-2,Cdk.KierHallSmarts.khs.ssCH2,Cdk.ChiChain.VCH-7,Cdk.AutocorrelationMass.ATSm2,Cdk.ChiPath.VP-3,Cdk.TPSA.TopoPSA,Cdk.MDE.MDEC-22,Cdk.ChiPath.SP-3,Cdk.ChiPath.VP-4,Cdk.MDE.MDEC-23,Cdk.AutocorrelationMass.ATSm3,Cdk.ChiPath.VP-5,Cdk.KierHallSmarts.khs.sCl,Cdk.AutocorrelationMass.ATSm4,Cdk.ChiPath.SP-4,Cdk.ChiPath.VP-6,Cdk.KierHallSmarts.khs.ssO,Cdk.AutocorrelationMass.ATSm5,Cdk.PetitjeanShapeIndex.geomShape,Cdk.AutocorrelationCharge.ATSc1,Cdk.KierHallSmarts.khs.aaCH,Cdk.ChiPathCluster.VPC-4,Cdk.ChiPath.SP-5,Cdk.ChiPath.VP-7,Cdk.MDE.MDEO-22,Cdk.AutocorrelationCharge.ATSc2,Cdk.ChiPathCluster.VPC-5,Cdk.ChiPath.SP-6,Cdk.KappaShapeIndices.Kier1,Cdk.ChiPath.SP-7,Cdk.AutocorrelationCharge.ATSc3,Cdk.ChiCluster.VC-3,Cdk.ChiPathCluster.VPC-6,Cdk.FragmentComplexity.fragC,Cdk.KierHallSmarts.khs.dssC,Cdk.ChiCluster.VC-4,Cdk.ChiCluster.SC-3,Cdk.AutocorrelationPolarizability.ATSp1,Cdk.KierHallSmarts.khs.dsssP,Cdk.KappaShapeIndices.Kier2,Cdk.AutocorrelationCharge.ATSc4
InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;,0.0,0.0,664.1699490000002,14.222222222222221,0.0,999.000999000999,0.0,18.0,664.0014588750001,0.0,0.0,331.95860690625005,0.0,0.0,0.0,125999999955.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.999000000999,0.375,0.0,0.0,0.0,0.0,1640261596.0,0.0,0.0,0.0,10.392304845413268,5.999999999999998,0.1111111111111111,115.68686396369694,3.464101615137754,0.0,0.0,18.0,2.0000000000000004,0.0,0.0,4.5,1.1547005383792517,0.0,18.0,0.6666666666666665,0.0,9.0,3.1819805153394647,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,18.01,0.0,0.0,0.0,666.7136818593751,0.0,16.055555555555557,0.0
"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",0.0,0.0,15.030760000000004,0.0,0.0,1.0,0.0,0.0,14.087436,0.0,0.0,0.0,1.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,3.000000000000001,0.0,0.0,0.0,12.0,0.0,0.0,0.0,2.7320382981883133,0.9486832980505138,0.0,46.00909290502996,0.0,0.0,0.0,33.23774944990779,0.0,86.25,0.0,0.0,0.0,0.0,10.646814213245676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6585342042847647,1127.9134670092787,0.0,0.0,0.0,0.0,0.0,-902.330773607423,0.0,0.0,5.0,0.0,338.37404010278374,0.0,0.0,4.05,0.0,0.0,2.0,15.414332000000002,0.0,1.0,0.0
"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1",0.0,0.0,69.488112,0.0,0.0,1.0,0.0,0.0,62.26794000000001,0.0,0.0,0.0,2.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.5000000000000004,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.7804575930516573,1.6035674514745464,0.0,49.58149789793824,0.3273268353539886,0.0,0.0,26.58592682477219,0.0,57.199999999999996,0.0,0.0,0.0,0.0,5.323407106622838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.19333579538899026,0.0,0.0,0.0,0.0,0.0,-0.14500184654174272,0.0,0.0,4.0,0.0,0.04833394884724758,0.0,0.0,3.04,0.0,0.0,0.5773502691896258,88.12540000000001,0.0,1.3333333333333333,0.0
"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",0.0,8.136381667291412,6187.469795062507,0.47871000251952633,0.19670586282311853,0.5,6.40625,0.0,12246.80606403906,0.0,2.0,13292.548943414069,0.0,19.625,0.0,680.0,0.0,0.0,6848.667342101552,42.875,0.0,86.328125,0.875,0.0,0.3333333333333333,3.5625,0.0,0.0,11.3125,0.0,232.0,0.0,0.0,0.941946709513841,18.606721028332185,10.303360514166092,4.06130922971954,114.55539889418537,13.606861637935733,0.0,13.589259975235102,49.42124767325714,17.289914928421908,0.0,0.0,15.0,15.901539647479519,0.0,133.88256027771683,13.758717657023242,12.0,318.3251715920593,13.75,10.729761316581934,0.0,321.42391002422517,0.5674614669437846,0.602841312365315,0.0,23.75891224572827,11.8125,7.264959310057988,0.0,0.10271601887110118,53.34934666554343,9.125,14.35207100591716,6.140625,-0.12636104333350884,5.75434125231117,110.98383074820804,214.12,0.0,0.8883752809424124,5.0,4164.945484078126,0.0,2.3333333333333335,-0.6940823870882343
"InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)",0.0,0.024056261216234408,803.393293295227,3.96,0.0014253009167693102,0.8,0.11785113019775793,6.0,1004.7033843296053,1.0,0.0,920.3231744520267,1.0,1.7314841761768762,2.0,336.0,0.9952679263837432,2.0041451295984074,690.2979303486329,2.313102747488225,1.1938983584039293,2.4589915044142643,0.0,1.0,0.4444444444444444,0.08333333333333333,0.12499999999999997,0.0,0.10703808753134778,0.0,186.0,1.0,0.0,0.0,8.453076758436511,4.601648859858335,0.027777777777777776,23.621868280207153,3.0299592167955676,1.0,0.026311488763887718,16.948318460064115,1.8442921795826417,49.660000000000004,4.2514150020859685,4.144837797166364,1.1401477413517218,9.179855496972088,22.000053967443737,0.666793746150728,1.0,23.212440424327625,2.9929698596356005,0.308752603481579,0.0,19.398091120586894,0.9060789603313192,0.31908787978598074,4.0,0.5276704392150192,2.1105545915349064,0.19075096436092184,0.0,-0.11506525839441889,0.6152153327260352,1.2617325472291183,12.071428571428571,0.9084658037637136,-0.07449113873098061,0.3300377162320296,0.5465538034750256,394.04,2.0,0.0,1.014741362757977,737.1307608575744,0.0,5.777777777777778,0.04615512658479691
"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",0.0,0.027777777777777776,694.0002417481842,3.272727272727273,0.02916169197517424,0.8,0.23570226039551587,4.0,883.7125755608525,2.0,0.0,839.5219618614046,2.0,2.1785113019775793,0.0,327.0,1.788854381999832,2.406851949670727,574.7902854404297,2.6173434956201547,2.007889699518317,2.6525896112583345,0.0,0.0,0.4444444444444444,0.08333333333333333,0.14285714285714285,0.0,0.09622504486493763,0.0,184.0,0.0,1.0690449676496974,0.0,7.942394238613955,3.954360366901371,0.027777777777777776,17.097876142163784,2.560513516784019,0.0,0.027777777777777776,15.992551862795382,1.7270955121493796,52.60000000000001,3.3019272488946267,4.713873390895214,0.9780956548790772,8.596559454588334,20.877305979612146,0.5767239051741795,0.0,22.32091977132564,2.9497176889699595,0.2702057391753485,2.0,16.656735817060515,0.8393897634905665,0.5604979509357038,4.0,0.5080912314161006,2.01174686531371,0.1464430998783371,0.14285714285714285,-0.39801514236377256,0.5287374228486409,1.308588295897467,12.071428571428571,1.0019192901417262,0.20027151032228907,0.24999999999999997,0.4595445998733477,394.04,2.0,0.0,0.804737854124365,627.0463827310259,0.0,5.777777777777778,-0.0743746646056215
"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",0.0,0.04488959454956774,729.5743065366217,2.9943289224952743,-0.30693417494444897,0.75,0.24800564528543081,4.0,945.0519540566407,2.0,0.0,945.1125595295412,2.0,2.083554017529485,0.0,295.0,1.6164124037412986,3.965406456500188,727.0988994116215,3.0961531511883944,2.417100317885414,4.181440341577464,0.0,0.0,0.42857142857142855,0.08333333333333333,0.19999999999999996,0.0,0.09622504486493763,0.0,148.0,0.0,1.2649110640673518,0.0,7.942394238613955,3.9603434310450782,0.027777777777777776,17.097876142163784,2.5287470295771026,0.0,0.027777777777777776,15.992551862795382,1.7376826523311049,52.60000000000001,3.965406456500188,4.624562924162998,1.059028748154659,6.871566675357258,20.877305979612146,0.6366081963480125,0.0,23.320919771325638,3.20673913874101,0.25517125438870086,2.0,21.98510372559077,0.6457850331924015,0.5620519652517577,4.0,0.5297991029455967,2.4427399077540457,0.10504434788804794,0.19999999999999996,-0.39104387422496,0.6613102541751454,1.2802710764766008,12.071428571428571,0.6259423616138585,0.23113853028520528,0.22767090063073978,0.6764063190346855,394.04,2.0,0.0,0.7435700477669405,651.363152234009,0.0,5.777777777777778,-0.06259855522360873
"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",0.0,0.0804356452642815,784.7601234992677,4.423611111111111,-0.10337600533850791,1.0,0.6687149622877352,5.0,1021.4291630247194,0.0,0.0,933.0984845344242,0.0,3.3997156849338657,1.0,457.0,1.4053764191542337,1.1905507889761497,731.449407705078,3.2655659913368895,1.6509636244473136,4.353771029149231,0.0,1.0,0.5,0.08333333333333333,0.0,1.0,0.10059223176554563,0.0,200.0,1.0,0.0,0.0,8.784935282286058,4.427168296559592,0.027777777777777776,22.000562055221852,3.3543180069534633,0.0,0.026311488763887718,18.908356977610264,1.8025805650228064,35.83,3.5327755290014426,4.850743839720913,0.9672517408468275,5.77497349820822,31.05075511347403,0.6301674270090829,0.0,26.317896266450862,3.0895883097509462,0.27029671683516315,0.0,21.819622356137852,0.910805560073067,0.4687549107776128,4.0,0.7373603685939666,2.51276454404408,0.14745431685077204,0.0,-0.37876562562575344,0.5590922919583126,1.398822255338386,14.0625,1.076897164563776,0.2472756428288222,0.5603374093839601,0.6018921763129361,489.06,1.0,0.01349873117890097,2.283522710042626,706.2963784019776,0.0,5.55765595463138,-0.08356809507083257
"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)",0.0,0.0,773.1475364132689,4.888888888888889,0.012707739706200287,1.0,0.0,6.0,946.4745418474276,0.0,1.0,800.0347215413818,0.0,1.31986623332037,2.0,335.0,1.1938983584039293,1.9827032282500943,653.2715791627197,2.304659571635442,2.4991519495362042,2.194814382949356,0.0,1.0,0.5,0.08333333333333333,0.0,0.0,0.1422588984322123,0.0,176.0,1.0,0.4999999999999999,0.0,8.82332024643959,4.653661251816396,0.027777777777777776,23.621868280207153,3.477290389037547,0.0,0.04391963929243443,17.28041043719668,1.6091523290616145,41.82000000000001,3.5327755290014426,3.654473829398716,1.0778078575430752,5.985111059879801,24.781481329176387,0.5381802412115338,1.0,20.398363009815217,3.2438004992271203,0.2766566784128161,1.0,20.885169892380016,0.6291524145173427,0.3007200714624886,4.0,0.48300258167199217,1.8439524303622656,0.0939000615539941,0.0,-0.24979477743692774,0.584433500055303,1.2463171637545651,12.071428571428571,0.5562949744978227,0.1691492812045553,0.5400449251965088,0.4640428422325312,494.04,1.0,0.0,1.1897227048854204,717.2398311360778,0.0,5.777777777777778,-0.06799807536596014
"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",0.0,0.1745670594546253,1496.5135427194834,2.204152249134948,0.07148245766660384,0.75,0.530697210649201,5.0,2227.1774243577274,1.0,1.0,2239.9636069741214,3.0,3.5815191651560814,2.0,382.0,1.3427567700148955,3.147345190264945,1770.9981609121096,7.444107442615156,2.874432895704674,9.466252382129557,0.0,0.0,0.42857142857142855,0.12261704339925264,0.944940787421155,1.0,0.30312523386598694,0.0,179.0,0.0,0.0,0.0,9.170699874201782,5.247353739394896,0.044883420012276944,25.17112074762581,4.233596199698195,0.0,0.07835566682258857,27.170347222022706,2.7196053672815665,74.86,3.965406456500188,5.618560991114136,2.0424878266319015,6.018726277519616,36.07411457884424,1.1449811314743106,0.0,41.22145966313993,5.481289919054194,0.6505980753304141,0.0,37.25798346874747,0.7705995202215514,0.34100123151506956,4.0,1.3199868976699245,3.377240714850977,0.3470826434521862,0.0,-0.25942490414102726,1.9667361057080455,2.3649272290562426,12.456747404844291,1.378290591921001,0.2769387044209412,0.7355353856244993,2.07784281979933,601.06,1.0,0.022807522979332223,1.975234713734717,1261.4859738006594,0.0,4.349112426035503,-0.2613858656198218
"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3",1.0,0.04624381345960714,1434.877250757153,3.5555555555555554,0.25340129113394405,1.0,0.24283384674075342,5.0,1933.8976532228894,1.0,0.0,1906.0400719247966,1.0,3.8031639083614586,0.0,728.0,1.310005142661038,2.381101577952299,1418.3856767603922,4.9654847849866215,0.8630543739971822,5.250966111290228,0.0,2.0,0.5,0.1388888888888889,0.0,1.0,0.2804447732846612,1.0,306.0,0.0,0.33333333333333337,0.0,12.874024045119567,9.509218220691848,0.03895811766527672,40.30926788763736,9.975267585180912,1.0,0.051691482047543105,40.52496642171584,8.017986058402066,130.69000000000003,4.114023331641588,7.120824409936122,4.001989827870212,6.5518534855222414,54.220419494674566,2.561524230241967,0.0,48.34712357749399,4.872219128626466,1.6819000359586962,2.0,37.19480940916393,0.7437357668640276,0.5265513818724278,4.0,4.691490303250502,3.6894568449223084,1.0379371429817708,0.4999999999999999,-0.3392658431839215,4.484201299791683,2.57483099644045,15.39,1.7253584044630372,0.26910454287942376,2.4439629606835767,2.615805990891104,682.09,1.0,0.3354101966249685,1.5886428818477998,1247.067735866091,1.0,6.635204081632653,-0.3724105268687694
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"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3",0.0,0.04275640234837017,746.1998590517422,3.5,-0.21982308809740414,0.8,0.3900166571736666,5.0,965.6490468256382,1.0,1.0,932.9158202570043,1.0,2.6497691677728072,2.0,384.0,1.3731780959380786,5.085675264759767,672.4656392322539,3.278462839044174,0.8319683246375239,4.576759660639865,0.0,0.0,0.4444444444444444,0.05555555555555555,1.4324702914936969,0.0,0.19874168162164588,0.0,202.0,3.0,0.9611245656539016,0.0,8.227051468179948,4.479551137874413,0.020833333333333332,18.87234517770473,2.9990237467928282,2.0,0.03836751638541404,16.992551862795384,1.7426644841720322,86.99,1.9692593638364124,4.96196299318059,1.0001332396461435,7.436535513042125,23.76329682973402,0.6050898410196821,0.0,26.53404179667266,3.267867161740959,0.28487647389168497,1.0,20.095388806866588,0.803635304538535,0.4637487500037875,2.0,0.5303342142885522,2.480811309310623,0.11562378300113912,0.0,-0.20476399731569606,0.5585526909903838,1.4850899691949793,13.066666666666666,0.7474279209989033,0.01605557051598238,0.3100011443110753,0.5942230806738428,519.05,1.0,0.0,1.0662235375830895,671.8115808504409,0.0,5.915,0.028955786557205373
"InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3",1.0,0.2905518010219053,2063.9139263894344,4.795005202913631,-0.3191710645313737,1.0,0.9348679267127376,5.0,2894.413873120665,0.0,0.0,2880.672429290284,2.0,4.773820357727878,1.0,664.0,2.8649405829873937,0.33333333333333337,2615.2779320969244,5.462587724728107,1.5682738757241306,8.592526258644844,0.0,0.0,0.5,0.08333333333333333,0.4999999999999999,2.0,0.13144585576580214,0.0,239.0,0.0,0.0,0.0,13.002811092504432,6.969440186696951,0.027777777777777776,50.452348705275085,7.21285621353151,0.0,0.040200377652776606,37.10682211086662,3.825573736024698,74.3,3.3019272488946267,5.905526419594864,2.6160893266454113,5.656854249492381,77.68903263767997,1.9938731359853463,2.0,52.127894126234025,3.8133276253542605,1.1193676355366509,0.0,61.14553086157987,0.8132409717027411,0.41696448796355623,4.0,2.379402373368579,3.523118218528367,0.3701158077740955,0.0,-0.35925023901470093,3.002249222656309,1.875069844439241,17.05263157894737,0.9709151835352389,0.25002995814384416,2.4288643820470313,4.160675428209876,682.09,0.0,0.3179847007818189,3.3332118403568316,1790.2268219190828,0.0,6.185493460166469,0.02205259658424375
"InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3",0.0,0.2922577127364258,853.2012626269534,2.4930747922437675,0.006585255752719068,1.0,0.599679368558886,5.0,1161.5691538737797,0.0,0.0,979.306128655762,0.0,2.9506402635120934,3.0,189.0,2.7256808892482094,1.6509636244473134,595.3066321240237,2.9916908385146783,2.6316159643915795,3.9146860653306663,0.0,0.0,0.5,0.06804138174397717,0.0,0.0,0.17010345435994292,0.0,110.0,1.0,0.0,0.0,8.313157822096517,4.278587378976406,0.024056261216234408,20.487418943389727,4.323390870346511,0.0,0.050063653960414636,14.283862616570659,2.1164399778634984,20.23,1.6509636244473134,3.822922393387999,1.153951582921037,5.853800636117529,22.567725233141317,0.8414743720175617,1.0,23.499755220272263,2.3341032264366026,0.35306407874899337,0.0,14.235633256008754,0.7489900881705589,0.08873494385911312,3.0,1.6030480301666514,1.891677936356707,0.15523587324978996,0.0,-0.019952010182820827,1.4683102522034275,1.1311187109790988,10.083333333333334,0.4165030942733151,-0.04554775254435221,1.5615464734471178,1.7223097558878928,493.02,0.0,0.25,1.9817674918728772,761.0381532695316,0.0,3.3950617283950617,0.020375171522861345
"InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)",0.0,0.5031195202938168,2062.8401790850767,5.864197530864198,-0.30168975560792194,0.8333333333333334,0.8249579113843055,0.0,2824.9080574774025,0.0,0.0,2818.2675581713156,0.0,4.305625100431351,8.0,1093.0,0.0,0.19999999999999996,2660.8944881215984,6.834426231450514,0.0,8.955260502690226,0.0,2.0,0.45454545454545453,0.08333333333333333,0.09090909090909091,2.0,0.09622504486493763,0.14285714285714285,368.0,2.0,0.0,0.0,15.624470288670537,8.309532708317313,0.05,71.2665587232805,9.169461790952878,4.0,0.05773502691896257,36.03662712269814,4.212958312043212,71.66000000000001,4.589657306697567,6.378671376894787,3.290596129359882,4.253791084091894,93.14466254585102,2.0714650796527083,6.0,64.32887494188662,5.323369643846674,0.9084936935561558,0.0,73.90007025736674,0.7503983023164124,0.807415938058685,0.0,3.224296062279572,4.018655512701609,0.7769706457408939,0.0,-0.5513131109752756,4.90218544515481,1.8923625865753269,20.045454545454547,1.5754341499442006,-0.060039557131837284,4.058454377780663,5.5787956225852415,834.12,0.0,0.841697576624542,3.3010864012977272,1793.9107997785004,0.0,8.203125,0.4649290021191834
"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)",0.0,0.019641855032959652,769.3114615116427,3.96,-0.015857736162532644,0.8,0.11785113019775793,6.0,978.4422947572671,1.0,0.0,908.4396372761843,0.0,1.605378242169666,3.0,328.0,2.0059379289961576,2.406851949670727,700.1059189233399,2.4332080813510553,2.059476605052265,2.930882388179901,0.0,1.0,0.4444444444444444,0.06804138174397717,0.0,0.0,0.1642664266089148,0.0,182.0,1.0,0.14285714285714285,0.0,8.31918333940883,4.397435460570628,0.024056261216234408,16.268898673634855,2.8141587246843445,1.0,0.034468103478167096,15.49482173093903,1.5841141901701723,67.84,2.3348151486780315,3.9197657809880715,1.0791816514359338,7.1884423330360745,20.712739171499102,0.628866043578355,0.0,19.214465261186092,3.2507698931032682,0.28069435633479467,1.0,16.85480203221551,0.755136768957075,0.2949841728792868,3.0,0.435097366794943,2.2893610706981367,0.13923722629878105,0.0,-0.1449525539962135,0.5577342473462605,1.3676327420609802,12.071428571428571,0.8187951187708362,-0.02132974284352206,0.3167944976822053,0.5440499377347235,602.04,1.0,0.0,1.014741362757977,703.6257295114367,0.0,5.777777777777778,0.012579487161381612
"InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2",0.0,0.029432945310993122,862.9495109024662,5.0176,-0.1072574760159991,0.8,0.25,6.0,1093.8186539149817,0.0,0.0,1106.293816435883,2.0,1.9399969854363035,4.0,556.0,0.0,1.6509636244473134,916.7875608138434,2.454385327086918,0.0,3.3173647491155345,0.0,0.0,0.4444444444444444,0.06804138174397717,0.8908987181403395,0.0,0.13550875493085693,0.0,233.0,2.0,0.8684740832435076,0.0,9.126863590206531,5.055597243586369,0.024056261216234408,21.592305780257693,3.160024150161492,4.0,0.032607345197395415,19.933836902204828,1.95212037935423,107.54,6.005484896145774,4.9801595544694415,1.2362170211657435,8.569953437778901,24.930022541371123,0.8205641103169934,0.0,26.538671825191344,3.634742234557641,0.435204153085116,1.0,23.708743213668466,0.6519496960329288,0.45252471032881236,3.0,0.48263223298069186,3.0002630198468045,0.2213463644453178,0.0,-0.13920112284157726,0.5826269347280709,2.126854097439924,15.058823529411764,1.3502937231480265,-0.20113325626306489,0.2428977476225717,0.6334576966331553,689.07,0.0,0.0,0.8333333333333333,775.8655155405581,0.0,8.16326530612245,0.18566866145670247
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"InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3",0.0,0.5072122981906523,1483.3167331760858,2.56,0.11734896861636628,1.0,0.7673684709775263,0.0,2156.671918001052,1.0,0.0,1772.3161704110403,1.0,4.238624909828715,5.0,499.0,0.7815899427813604,2.3811015779522995,1505.800970528289,6.032506211912792,4.055890630225545,7.439679146584567,0.19641855032959654,0.0,0.5,0.4080301284010234,0.25,2.0,0.7252998600938927,1.0,222.0,1.0,0.0,0.10206207261596577,11.153518189731418,6.184990436848397,0.15416607847979968,26.116612314637827,6.109477203404066,1.0,0.24943419314567294,23.69319013009114,3.878139289484752,93.8,0.0,6.147588946288307,2.481856969355494,1.7091480255849363,39.55349805440702,1.4621688191564508,0.0,37.7505571825274,4.902269473887138,0.9491232996516221,0.0,34.63277741922598,0.9539585134985743,0.4239927458306542,0.0,2.738463066541113,3.148303268048605,0.5143733279534376,0.0,-0.3214054401120119,2.8968737642352265,2.0925833050085636,13.432098765432098,1.3947139679994525,0.3027560882552894,1.8545432190998188,2.955616586894883,884.07,1.0,0.25,2.4519953593805295,1250.3212996555171,0.0,4.591836734693878,-0.3120174202730156
"InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3",0.0,0.0,950.493317314834,4.8979591836734695,0.48139062751056105,0.8,0.0,1.0,1238.5411323740998,3.0,1.0,1234.7758658797302,0.0,2.9019211641359037,3.0,624.0,2.711505769065768,1.5000000000000004,1109.4545185927768,4.042858705796542,2.7401219640344534,4.09754271019317,0.0,0.0,0.4444444444444444,0.06804138174397717,0.0,0.0,0.14433756729740643,0.4999999999999999,246.0,0.0,0.0,0.0,12.585369842309554,8.03929976417331,0.014433756729740642,33.59600358345181,6.299801526290112,2.0,0.021991320281372368,33.515890203990516,4.409572726977548,103.54000000000002,0.7663094323935531,5.762854889856408,1.989769655522949,4.245835898900278,41.857031489602896,1.1354802829498911,0.0,37.747420850434004,4.082437807480774,0.7190652448528346,4.0,34.42378498675599,0.8700426083945925,0.7036751065918542,1.0,1.9523332153766413,2.9032561733691695,0.4649371222083338,1.853144011581398,-0.5911437050220941,1.9171000135378755,2.0553586445456657,16.055555555555557,1.3864338330877113,0.52890127854603,1.088990862632878,1.3372534612197748,919.08,0.0,0.11180339887498948,1.5391491309924317,857.4508543712841,1.0,7.555555555555555,-0.5737287238215087
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3,3.0,0.09128709291752768,1395.7546636089141,9.585798816568047,0.1795325979583281,1.0,0.3333333333333333,0.0,1618.9824506322711,2.0,0.0,1580.6800514273132,2.0,3.20057312821146,2.0,1140.0,0.0,1.1759842003401275,1414.1506281259728,2.7275045683888637,5.143801540620709,3.4841897717320838,0.0,2.0,0.5,0.0,0.16666666666666669,2.0,0.0,0.12499999999999997,416.0,0.0,1.1547005383792517,0.0,15.096082158030054,8.740179063782769,0.0,43.92105646261974,6.676719548088964,0.0,0.0,34.338434062002385,3.9733296527471054,159.70000000000002,0.0,6.309841434976138,1.4375747684328672,0.0,44.69729821697393,0.7210857626015185,0.0,46.154923968477775,3.1231537251938164,0.4279731672211075,2.0,33.77342298066876,0.8098732984637027,0.6050520541923466,0.0,1.6626479505342755,2.3307478921285507,0.212782489465838,0.16666666666666669,-0.45264052989661757,1.1344833161352181,1.454805530514692,21.0,0.6244821010221704,0.20611683994920582,1.1699807142603253,0.9987080310789064,1024.11,4.0,0.0,1.5201593107716893,1341.6159555300128,0.0,11.552,-0.07121062505860275
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"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",1.0,0.0,1200.9222009195555,5.264462809917355,0.22815080989059863,0.6,0.0,0.0,1564.8965793191367,0.0,0.0,1425.065024902587,0.0,1.7700030020276458,5.0,452.0,1.0871286225538663,1.5000000000000004,1345.563514232177,3.2450175366535468,3.7647105430708305,3.7614368993770033,0.0,3.0,0.375,0.06804138174397717,0.0,0.0,0.14433756729740643,4.061261981781177,196.0,0.0,0.0,0.0,11.273492439078012,6.478485843040665,0.0125,23.927654544832414,5.15077857569648,1.0,0.027149480836144338,21.001389740910422,2.2050166807714175,86.44,0.0,4.175321264538908,1.4679006411329574,0.944940787421155,29.411500383701433,0.880709275920986,0.0,24.499935540451762,3.712864651611725,0.6054280142796279,0.0,28.749762182339445,0.7169355103557541,0.33255096177781235,0.0,0.8090579640605047,2.592638955843123,0.3522845758561541,0.0,-0.3504240462710493,1.1103214469383484,1.9577275716078477,14.0625,1.151883783476273,0.40947788243289795,1.4875536983637823,1.0334494079914405,985.06,3.0,0.25,2.1730326074756157,1093.7937119832147,0.0,6.074380165289257,-0.3637747946061561
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"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",0.0,0.17911591177914787,708.4896531826178,2.2145328719723185,-8.639584214912099e-05,1.0,0.23230780835289197,0.0,915.5339634768073,0.0,4.0,795.7487992500005,0.0,1.8384737358603034,3.0,150.0,2.8888455168024434,3.147345190264945,469.1495135937504,2.723353666490636,4.8396627537607655,2.7709658650145883,0.0,0.0,0.5,0.06804138174397717,0.0,0.0,0.17536647355387364,0.0,95.0,1.0,0.0,0.0,7.877935015818105,4.789909525838158,0.06804138174397717,11.774469035540946,4.3934434362154375,3.0,0.1377541227824057,11.332091977132563,2.9871899080425637,20.23,1.6509636244473134,3.3541597113031916,2.151882327652432,6.83080311045136,15.664183954265127,1.3444104884442662,0.0,14.99627593139769,2.679205053837325,0.915320198448623,0.0,11.328367908530257,0.7947258856678044,0.07526227222280629,0.0,1.5206685638148216,1.4627488875462953,0.17470304948683488,0.0,-0.02404252129701763,1.880562104276754,1.043736796565303,9.090909090909092,0.19641855032959651,-0.01208516560560727,0.8635004867550465,1.932116546774873,851.01,0.0,0.0,0.9937934918116165,642.6727514311528,0.0,3.6,-0.0014177784395231455
"InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3",0.0,0.0,501.48896564738857,9.917355371900827,-0.09013974993583859,1.0,0.0,0.0,517.8345234080975,0.0,4.0,447.4065393044283,0.0,0.696923425058676,6.0,324.0,3.8027079625980926,0.33333333333333337,406.6819915637666,0.5731929314592374,1.9441612972396658,0.8076775358252054,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,182.0,1.0,0.47140452079103173,0.0,8.953944620739675,5.038230454420641,0.0,15.323407106622838,3.421440264629262,5.0,0.0,13.66045988566282,1.6167328114425104,38.69,3.564033859430106,2.787293031334987,0.847333768074447,3.0146850587818026,15.324643839927948,0.5778687364425505,0.0,13.545214002479586,1.6817646726185458,0.22580588531596302,2.0,11.328367908530257,0.518004169832752,0.4337168169151656,0.0,0.2604281111917281,1.2796694075041228,0.14230702028453504,0.33333333333333337,-0.1892286245152488,0.2072995749001083,0.5740539442948835,13.0,0.3847796894370765,-0.18301248341171905,0.349240852501722,0.26775175150194414,1000.03,0.0,0.0,0.696923425058676,510.1626560859014,0.0,8.591715976331361,0.26276963160068867
"InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3",2.0,0.0,1107.351511303284,6.222222222222222,-0.020415761628343125,1.0,0.0,0.0,1335.3313250168462,0.0,4.0,1297.4567327576297,1.0,2.12605320879927,6.0,386.0,4.157360514276945,0.25,1253.4678216320801,3.6180569786230725,3.195771718380609,3.966770875973283,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,164.0,0.0,0.4999999999999999,0.0,12.213163260863826,7.987392657239292,0.0,34.45485794826697,7.939691454933646,3.0,0.0,34.3120612699094,6.121692839719895,86.71,0.5646216173286172,3.9299222254227915,5.141860099127223,2.2104188991842326,46.87557154443858,3.2574693028924746,0.0,37.573369227137576,2.862207988465517,2.114015478484677,1.0,36.165218267173714,0.7822620450318052,0.2843592969073149,0.0,3.2628722116911866,1.53402707968437,1.0039030900562937,0.0,-0.24130893177651597,5.449705666679232,0.8535015402222603,15.0,0.34552203082849775,0.20266580152237942,2.0959932487023822,6.20048688132333,1159.05,0.0,0.16778901380350608,1.5041269644862627,1027.9549690657047,1.0,7.302469135802469,-0.09882345742138064
"InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)",0.0,0.08493606570581146,1171.00767161145,2.24,0.21933957783995947,0.75,0.3030808341495783,6.0,1645.43777479834,2.0,0.0,1624.5152451484375,1.0,2.623103713491774,0.0,334.0,0.0,7.030566863189836,1187.941316183838,4.580988825154118,0.0,6.355866853630967,0.0,0.0,0.42857142857142855,0.12359693729953272,0.4999999999999999,0.0,0.32163560488473864,0.0,169.0,1.0,0.0,0.0,8.879863396277646,4.82013905581413,0.03946723314583158,32.334818188055934,3.796429048580802,0.0,0.09658862009137012,20.90008909950221,2.504192731455818,49.66,2.406851949670727,5.217469591732825,1.7533695524973683,10.3580589654799,32.74428134709979,1.1510678139226127,2.0,36.24247978960961,4.603644194473158,0.6129846601416623,0.0,37.763146519025305,0.8736298129707591,0.3392978667194016,4.0,1.0238645127017703,3.5436260767664973,0.3739507766391828,0.0,-0.1366192733345107,1.3771195484073437,2.186260592581932,11.484375,1.6071979243223724,-0.0014890233079025914,0.6000242334111998,1.599965138710186,231.05,1.0,0.0,1.2715712695893941,996.3513423872681,0.0,4.472589792060491,-0.1652572065275261
"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",0.0,2.6927194148972893,3031.349552109377,0.9008905486929043,0.014264299878174555,1.0,2.4212045724040108,4.0,5338.248085680668,0.0,2.0,5204.195664177741,0.0,8.769093744618477,0.0,388.0,0.0,5.085675264759767,2816.284188888674,15.90725319758682,0.0,26.200177914160626,0.17955837819827095,0.0,0.5,0.7866386228049311,0.0,0.0,2.3679979238828652,0.0,166.0,0.0,0.0,0.13706669657662507,13.324005279141904,7.550350863647316,0.6851734934844136,70.99064935494147,8.28638740117229,0.0,2.1894845576313453,32.662394476066666,8.605798467208654,0.0,1.0,8.777452606320637,6.5965383320726785,4.47979229920381,73.9412801388583,4.827705923744067,7.0,144.78491534089397,7.158721065784854,3.053695296489892,0.0,118.98015885436172,0.5665714157205155,0.3021979266521482,0.0,9.21094507130316,5.423020052494452,1.5545575181560816,0.0,-0.009385200479629048,16.075389620100726,3.6037712753439193,12.055401662049862,2.0300300311407353,-0.0841009106721123,2.7029364250991557,26.10612819741891,304.07,2.0,0.32437770339127997,2.6104620379811707,2293.8820662031253,0.0,2.938775510204082,-0.15326717037168966
"InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H",0.0,2.7668343254659784,3141.54862279883,0.8304498269896193,-0.16919051089176684,0.5,2.490785181370094,2.0,5466.476467100587,0.0,4.0,5422.494677745118,0.0,9.2173173018655,0.0,450.0,0.0,10.382875112728026,3179.0165851718757,16.61105466843264,0.0,28.177910973584268,0.22605078337513035,0.0,0.3333333333333333,1.3723728527118098,0.0,0.0,3.530149727566706,0.0,197.0,0.0,0.0,0.18242761773927652,13.732253569605767,8.021755384438347,1.071800555908035,72.76511839048241,8.966801218612062,0.0,2.987686376200562,35.32657843033179,9.299547719705757,12.53,0.0,9.465490565277516,7.394566838474891,0.0,76.60546409312343,5.761227912440495,7.0,151.38112928229003,7.890390465941494,3.935594338168218,1.0,126.90846477289035,0.705782335773032,0.4762184306554512,0.0,9.649130337360543,6.407322517498765,2.2537937642774133,0.0,-0.06049641951671171,17.019822772071198,4.554196501688275,11.795918367346939,2.8089271301719667,-0.09443677465047037,2.860071265362833,28.4593223814713,370.08,2.0,0.32437770339127997,2.8177493089586183,2325.698784594727,0.0,2.72,-0.08682410691131368
InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,0.0,0.3232842964260792,1573.212115136856,2.962962962962963,-0.0024318519392905677,0.8,0.635957182125733,4.0,2261.371396030579,2.0,0.0,2515.928572768632,2.0,4.199270893565861,0.0,555.0,0.0,14.203635064203628,2003.6482555004882,7.089517298185318,3.7904207088689597,10.81173256022939,0.0,0.0,0.4444444444444444,0.037037037037037035,0.14285714285714285,0.0,0.1909148347547871,0.0,228.0,0.0,1.0690449676496974,0.0,12.16856683796618,5.900779999910816,0.015625,51.94967577355891,4.500950085649757,0.0,0.0864933386892301,27.799634420547765,3.7477363737611276,52.60000000000001,0.0,6.689211369126354,2.3555069760494702,0.0,44.49147109511691,1.4594361213036986,4.0,75.16806726028034,4.976910403687601,0.5930327803203506,2.0,89.15304064531048,0.7800334655325689,0.6916398191286397,0.0,2.170479301167456,3.4574477919099667,0.23085638480427856,0.14285714285714285,-0.3671202135799458,3.0464010187117525,1.6598006593034653,16.055555555555557,0.9839075486798972,0.24995674371068288,0.7752800428471741,4.23468845971353,270.08,2.0,0.0,1.4634271019327552,1331.9905473784868,0.0,6.437869822485207,-0.3678282976868874
"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",0.0,2.903854078218862,3269.501854564454,0.9989594172736732,-0.042662367203283855,0.5,2.544801509703544,2.0,5767.569848558598,0.0,4.0,5729.456663017578,0.0,9.36445220305362,0.0,459.0,0.0,7.242886472259121,3299.207671582031,16.430089606953864,0.0,27.466252353825237,0.16190075346517194,0.0,0.3333333333333333,0.8298907934705717,0.0,0.0,2.459435217293171,0.0,192.0,0.0,0.0,0.15148408679850528,14.587655210166508,8.354834448616353,0.8104322695691178,79.70359926279025,9.294475914629981,1.0,2.4715196616282418,35.61416511550476,9.791961426781738,0.0,0.0,9.321129531234616,7.460477664320576,3.147345190264945,79.84482141773452,5.950822810837582,8.0,159.40140652761897,7.342810846219434,4.2335362156297585,0.0,124.88370013323791,0.7161075832306308,0.34236850171752037,0.0,10.244603997020603,5.837346987488307,2.2938831157747552,0.0,-0.014009375816715016,17.654427153571184,4.107197198537635,13.005,2.2847768481616826,-0.11138341866854606,2.9918237523444,29.739639595648566,370.08,2.0,0.32437770339127997,2.802912127711046,2474.0734580947274,0.0,3.1789627465303143,-0.06864543322343047
"InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3",2.0,0.09166666666666667,1541.7629580979922,1.8512396694214877,0.17875166478744006,1.0,0.16666666666666666,5.0,2214.4904916528026,2.0,0.0,1876.929578754333,1.0,2.438359631066316,1.0,341.0,1.3103706971044482,5.773470188248168,1328.3010342674559,3.9429613062515583,1.626489111506811,5.56265630486751,0.09622504486493763,0.0,0.5,0.3559047456524247,0.0,0.0,0.5841639729248539,0.33333333333333337,203.0,0.0,0.0,0.1875,9.484216031815835,6.0360749507276115,0.28080791399069294,28.749935714993928,5.461849682975699,0.0,0.28044308272074947,24.675960528066273,4.036392459100617,92.39,1.6509636244473134,5.689942883994239,3.2035615079776285,7.059724993608659,44.80412449198745,2.0097300528488855,0.0,31.58773680577454,5.030263396057924,1.2129388679679092,0.0,24.284609811886494,0.7813781932539873,0.3124376766144671,3.0,1.4838535680120164,4.19219053831136,0.8506991230576573,0.0,-0.16425442270742294,2.0902012100397345,2.8453308989366413,10.173010380622838,2.113677802846206,-0.007290360194605677,0.8758136081407276,2.2613322289446853,319.05,1.0,0.0,1.2440169358562925,1284.7685440372468,0.0,3.7856,-0.1058115424191236
"InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2",0.0,0.08977918909913549,1500.5268872000731,3.029726516052319,0.034575900613290536,0.75,0.2165063509461097,5.0,1943.4736058056037,0.0,1.0,1755.9339591811527,0.0,2.7190721329445924,2.0,422.0,0.0,1.5000000000000004,1671.2714717136241,5.120330928639545,0.0,7.117678123929686,0.0,0.0,0.42857142857142855,0.4510575548866904,0.0,0.0,0.7197862941693227,0.0,187.0,0.0,0.0,0.0,11.723979755544246,6.370243806744648,0.23931419659025446,55.33921857478485,7.1219846227758286,2.0,0.35877468191367146,27.423037151455603,3.0604472967963194,12.53,3.539529195983115,4.569157389455982,2.685090241588242,7.585432434654,61.465428153878136,1.6538580714304068,5.0,35.658670407464356,4.232515150218255,0.7134395527440389,1.0,59.6909302178877,0.6437917331477296,0.352139992995344,3.0,1.8577043296974227,3.025305286892806,0.4657894630078833,0.0,-0.15221390203857935,3.405125453031814,1.5314089691760873,12.456747404844291,0.9054841435629009,0.028823969465082994,2.92533486506207,4.190687617731945,336.06,0.0,0.5664634314248013,2.8921374054557103,1275.1954311461802,0.0,4.032921810699588,-0.0950807175663308
"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",0.0,0.033067656542238894,1139.869709510315,1.76,-0.05224598769107219,0.75,0.16666666666666666,7.0,1573.207713822022,2.0,0.0,1180.4659788444824,0.0,1.7991137418328451,0.0,293.0,0.0,3.3019272488946267,972.6649485273439,2.9191893158360345,0.0,3.564696016533709,0.2405626121623441,0.0,0.42857142857142855,0.3583049857101765,0.0,0.0,0.5371746679565995,1.1447142425533319,177.0,0.0,0.0,0.11923794263627505,8.083273677529261,5.209258249154632,0.11967161031431044,21.20769394227945,3.694928558052374,0.0,0.12795267214900652,20.33666200818864,2.650783962373007,62.05,4.68483648103011,5.343990882473937,1.9402513762824556,8.680474844091382,27.472676242295176,1.0611505687881007,0.0,20.38683740618862,4.592716612348652,0.6118176460501294,0.0,19.22400214112697,0.9359279190337964,0.20785350393911597,6.0,0.5814215845258356,3.237230697580011,0.37905496662865157,0.0,-0.1272034210289724,0.8470494096812957,2.2674416931912633,9.2421875,1.5775793444156805,-0.02888478018355767,0.25716992795977855,0.813302991749836,347.04,0.0,0.0,0.6666666666666666,974.8715727491457,0.0,3.8677685950413223,0.09600234987952118
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,0.0,0.05344844810153104,813.0836481396489,1.92,-0.001291196783846622,1.0,0.25967970078748703,8.0,1100.8436770168466,0.0,0.0,1024.657522761719,2.0,1.8845814220128139,0.0,226.0,0.0,2.381101577952299,652.6849858007815,3.022540016301384,0.0,4.2090049476619305,0.0,0.0,0.5,0.15137471507731048,0.4999999999999999,0.0,0.2425468424622047,0.0,130.0,0.0,0.0,0.0,6.805162060755065,3.9101223744660087,0.051834038994012184,14.908918372358373,2.7553840678436097,0.0,0.06846246121695465,15.273105127313677,1.9633177672942643,45.82,8.737028660947072,4.486491736705299,1.3675182867269724,10.127365819889253,20.771016856166966,0.9001913097044237,0.0,20.826913708071594,3.8159587210426515,0.39913371835528244,0.0,17.49109766233672,0.8367480079711926,0.057043530383750166,7.0,0.5846113239450911,3.0748412254621704,0.21086043653335834,0.0,0.0005573116436937693,0.7963893488542955,1.7091061918090147,9.551020408163266,1.1527236284865932,-0.016222954873710817,0.2573196390438233,0.8707527652058766,285.03,0.0,0.0,0.7721655269759086,698.9039530444338,0.0,4.022160664819944,-0.011507876688239714
"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",1.0,1.6573119991013452,2025.0119882407835,2.6592797783933517,0.005650246254667568,1.0,1.066748661141586,2.0,2885.893777668029,2.0,2.0,2677.8311411232917,2.0,5.072600304509196,2.0,567.0,0.0,4.461542169214011,2071.304643989258,5.977188981838229,0.0,8.531457202703079,0.06415002990995841,0.0,0.5,0.3477161566412045,0.25,1.0,0.6155961371070264,0.0,235.0,0.0,0.0,0.037267799624996496,12.824993632251227,7.624442871914976,0.1843327606563016,56.888471042203506,8.20241327076405,2.0,0.27850222986042467,31.586870853953528,6.166451026279678,62.68000000000001,3.965406456500188,6.900993670682297,3.448314882060861,6.999285237023895,73.27317809586003,2.690178398629295,4.0,90.44105694816416,4.822654818353343,1.705900506420576,0.0,42.130640912765955,0.8461193078333042,0.508817717101497,0.0,5.944729515553935,4.038590461939204,1.163937891808562,0.0,-0.19433189932390552,5.075131837537505,2.42504137296003,14.409972299168976,1.5593453740902705,-0.03953470847360665,2.8094693585578527,5.517742190006626,478.08,2.0,0.45456864504849487,2.1323004201703766,1708.5507798569336,0.0,5.174791914387634,-0.013886343049127739
"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3",0.0,0.17139876170500484,1330.0446563162532,4.231404958677686,-0.08660115447333504,0.8,0.33093309327558146,6.0,1811.8769416894538,1.0,0.0,1867.7900285177304,1.0,4.227427665824203,0.0,690.0,1.0094345194439844,5.085675264759767,1513.7622231734158,5.31957338448446,1.716035015723069,6.787143146781827,0.0,0.0,0.4444444444444444,0.05555555555555555,0.0,0.0,0.19874168162164588,0.0,260.0,0.0,1.5000000000000004,0.0,13.07177370074908,6.665483447085604,0.020833333333333332,58.60008957384397,5.015492982532704,0.0,0.08128500535589676,37.54436477669104,3.59411902715746,54.57000000000001,0.9085602964160698,6.681797913505391,2.0956515221917265,8.041327692862028,50.70991151207158,1.4339535852884613,4.0,63.069836004605435,4.314633527751874,0.7208891050574717,3.0,62.733932516262904,0.7357981466865694,0.6662088979433398,2.0,1.7250110750776255,3.3801025786282386,0.30706806235080586,1.5000000000000004,-0.5969093978554045,1.8840751992482077,2.012130166022308,17.05263157894737,0.9987918851605426,0.5440037647413203,0.8047501432289621,2.41619861988752,442.09,1.0,0.01864322375594512,1.9366329066378059,1166.3217955506439,1.0,7.135802469135802,-0.2851822142578121
"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H",0.0,7.327429532123766,5521.007344804689,0.47337278106508873,0.09879059141585757,1.0,5.766065097197621,0.0,10761.941126515634,0.0,2.0,11185.024701316406,0.0,17.941665124598835,0.0,612.0,0.0,0.0,5540.149613332038,37.72985699893045,0.0,74.98692925705319,0.8753470937165712,0.0,0.5,3.4148899626028077,0.0,0.0,10.503563940646805,0.0,218.0,0.0,0.0,0.9378092240428731,17.55017787849413,9.85243920843669,3.8598394911893816,105.84244898633659,13.06204012113283,0.0,12.485083615128362,46.46947703381905,15.99489675431637,0.0,0.0,13.98343918243515,14.637812172515122,0.0,125.02724835940253,13.10214988496739,11.0,277.42746867132246,12.787311679936156,10.42716931590461,0.0,257.4814900298459,0.6812120125371682,0.5376794366410279,0.0,21.634987446220897,11.336002691896248,7.065817534869605,0.0,0.06404223816382063,46.46629140727902,8.92353615525755,13.44,6.011584029141791,-0.11314039575842942,5.499366796561806,95.34091108750437,256.11,0.0,0.8503970527009831,4.7797005383792515,3737.890088011721,0.0,2.2222222222222223,-0.5161253459827128
"InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3",0.0,0.1629397532828712,1989.6227546378207,4.345679012345679,0.09791470868456922,1.0,0.6020277119029979,6.0,2917.0677589660713,1.0,0.0,2832.1250203823734,3.0,4.78810112468341,1.0,1144.0,0.8082062018706493,7.0002999783690605,2634.864445350466,8.30449432159868,3.1150640171488946,11.290379348092511,0.07856742013183861,1.0,0.5,0.30341223814453566,0.5952753944880748,2.0,0.6176560782826285,0.19999999999999996,367.0,0.0,0.0,0.022360679774997897,13.434142310896265,7.1730596463149725,0.076413006774941,51.321069443961626,5.797640866936115,0.0,0.1382921019390955,39.81849669147831,3.4986923072749723,90.46000000000001,0.33333333333333337,7.6319143198674615,2.495356694580476,6.089697440336061,55.70248965224685,1.5366392841051524,2.0,59.23413740870321,6.869364576294488,0.847346771143873,0.0,74.66877675977597,0.8263286331277331,0.7065342109309164,2.0,1.656785379614988,4.8175154890179614,0.4944864934203976,0.0,-0.43479183168321595,2.205246075739011,3.1022918043884973,19.32638888888889,2.3883822137534048,0.2865121565067677,1.1591468602733046,2.6242003844324024,650.12,2.0,0.050999171780175385,3.343493680783263,1691.944912366022,0.0,7.086924762600439,-0.31284779058534845
"InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3",1.0,0.13541742961583186,1460.824377463829,2.879706152433425,-0.33913376558469494,0.8,0.2757089417149833,6.0,2070.799522795456,1.0,0.0,1913.9224206645124,2.0,2.6125223542731515,3.0,507.0,1.062853750521492,4.4273374664777805,1506.0886448383483,4.586186632450504,0.9000073107701543,6.512993784495331,0.07856742013183861,0.0,0.4444444444444444,0.3030808341495783,0.19999999999999996,1.0,0.5641380476305348,0.0,246.0,0.0,0.6324555320336759,0.06846531968814577,10.67686112725279,6.260857620348947,0.17418053335875214,33.52409035419811,4.7461059611987,2.0,0.29490496998719473,25.118254756615652,3.4792230481488047,71.91,2.9685698315072586,5.791610515987301,2.8098160967702,8.826008852458612,39.73571877420315,1.7716514982452056,1.0,39.12285345216471,5.094488237319904,1.0708404962066895,1.0,42.06457559124737,0.6872411766372787,0.5120937304131118,3.0,1.37785615168968,3.798924995778921,0.5776215384355626,0.0,-0.3278295983167329,2.3014350434298185,2.499903598285786,13.432098765432098,1.5500322568756888,0.0792026769947913,0.6461277178892039,2.728271827031742,512.06,2.0,0.0,1.173940196651577,1234.045288451881,0.0,5.76,0.17996439241182025
"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3",1.0,0.07946050838646496,1524.5499674671782,3.029585798816568,0.38463062945268695,0.8,0.36982523608290996,4.0,2135.51777688916,2.0,0.0,2038.6013687637321,2.0,4.317743078650345,0.0,701.0,1.3697931912643546,4.242640687119286,1513.2336078928379,6.157166920521923,1.2344267996967353,6.822618670457511,0.06415002990995841,0.0,0.4444444444444444,0.3477161566412045,0.25,1.0,0.62499069148068,0.0,283.0,0.0,0.6666666666666667,0.02795084971874737,12.887845144583514,9.563342365923779,0.10263864760160721,40.36377632062534,10.147908079684337,1.0,0.14990476603676206,40.13709779629544,8.28730229155926,123.04,4.284260563883721,7.364574233192602,4.343456895770173,8.502830004171937,55.08126503487548,2.911538665924304,0.0,49.013360200538344,5.252145442647858,2.1500247973259454,2.0,40.26562783366069,0.7326183801114241,0.6264936917142967,4.0,4.905440387169442,3.74999089700457,1.4208913707207056,0.4999999999999999,-0.4642170354336304,4.916104893510649,2.6092001685633583,15.39,1.7666843258462406,0.44041920000714146,2.5055718317398084,3.257352307683355,682.08,2.0,0.3354101966249685,1.7199251652202505,1300.1562925870362,1.0,6.185493460166469,-0.508147498935536
"InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)",0.0,0.15432923198287132,1399.188078196747,4.764705882352941,0.04752568370220418,0.8,2.0463624321753375,4.0,1991.076431180772,1.0,0.0,1965.1091928394167,2.0,6.364817063828683,3.0,804.0,2.0041451295984074,4.329638385866451,1605.3010640393068,5.763849664515848,5.365730352392466,7.620143855575535,0.0,1.0,0.4444444444444444,0.05555555555555555,0.5952753944880748,0.0,0.1896785312429497,0.25,280.0,1.0,0.0,0.0,11.111507790696681,5.754145495169042,0.020833333333333332,33.67725316475375,4.581565711130433,0.0,0.06140028323958245,31.47203249012901,2.6482191480273025,87.14,0.33333333333333337,6.535527713735468,1.604185880596132,5.911121377418921,51.27321844149824,1.0879687456367195,0.0,45.50938513695208,4.005027115705573,0.5421104521038057,0.0,34.43960697866717,0.8500130331066136,0.6699614700174154,2.0,1.3182590844576667,3.410958665044073,0.27564119856019076,0.0,-0.3064605790222468,1.3210274426391837,2.044680439118715,18.05,1.3513518468951475,-0.21371109797310034,0.9104521221991728,1.6387921548671984,709.09,1.0,0.04202176453506001,3.4200929257747754,1220.2748231608737,0.0,6.40582726326743,0.20729586531346808
"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",0.0,0.10470019639488529,938.5642037930915,3.272727272727273,-0.01894727120671713,0.75,0.24523408679850528,6.0,1197.0279933718268,1.0,1.0,1200.0670864215092,1.0,1.8899559106854154,3.0,296.0,2.602971265293454,1.5000000000000004,1026.289378559815,3.367912792821122,2.8844991406148166,3.967106155556083,0.0,0.0,0.42857142857142855,0.10206207261596577,0.0,1.0,0.05892556509887897,0.0,149.0,0.0,0.0,0.0,9.160563701315807,5.130257887711809,0.032075014954979206,22.847399244666207,3.593929902334875,1.0,0.014344382763731175,16.782408416112,2.1624019406769746,20.310000000000002,6.409925916482372,4.264977584427416,1.51186553846491,6.680717847287502,21.668233879539503,0.9006597905318752,1.0,25.37087939836216,3.4572448757081036,0.2893622004672996,0.0,24.39809112058689,0.7718390796234699,0.25154461605075923,5.0,0.8429322049773436,2.2292532787217336,0.15049987783309945,0.0,-0.1146607374884,1.249597199349371,0.9508573187443878,12.071428571428571,0.5890243246916821,-0.064928444073245,0.4618339338707347,1.357596987306453,602.03,1.0,0.0,0.846813371506627,850.1687776892704,0.0,5.777777777777778,0.0821291272693734
"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)",0.0,0.0,842.1948972564585,5.777777777777778,0.08791739804254277,1.0,0.0,6.0,1031.7461552423947,0.0,0.0,935.9547924979172,0.0,1.5305830283417858,0.0,500.0,2.961488614684291,1.1905507889761497,803.7116883564302,1.894447656851815,1.819858638256916,2.421953286770976,0.0,2.0,0.5,0.08333333333333333,0.0,1.0,0.11785113019775793,0.16666666666666669,238.0,1.0,0.4999999999999999,0.0,9.583854018411825,4.758474454753915,0.027777777777777776,18.628878974911338,3.3137794037434114,0.0,0.02376283016566169,18.159549463660813,1.6557907637836684,57.42,4.329638385866451,4.4763024498326045,0.9604928071697403,6.455107950793854,23.237920351576676,0.6391191532416571,0.0,20.657551484745497,3.183310907256156,0.2807236926531088,1.0,18.38064719436654,0.9771536108949463,0.43618004115170894,4.0,0.4073664854247846,2.545410555841117,0.1513931245267329,0.0,-0.38391856805323643,0.3946772314526979,1.540657984970411,14.0625,1.0347327019425423,0.2946307701658384,0.4416006997875176,0.4190730989568169,721.05,1.0,0.0,1.1051717155225391,782.1906252204534,0.0,7.35,-0.17933933193631638
"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)",0.0,0.14433756729740646,828.8680115142213,3.272727272727273,-0.017316608025933176,1.0,0.2721655269759087,3.0,1095.6419365899662,0.0,0.0,1026.8426217528995,0.0,2.4816964730332614,3.0,312.0,2.417100317885414,4.380935685657675,695.5418307405394,3.1762542249481935,6.938532976403401,3.967938175071865,0.0,1.0,0.5,0.05555555555555555,0.0,0.0,0.20595037673258595,0.0,168.0,1.0,0.4999999999999999,0.0,8.957376019843032,4.457376019843031,0.020833333333333332,15.908918372358373,3.2903125216424343,0.0,0.07100517271799714,15.328639797758584,2.300968516681677,41.82000000000001,0.4999999999999999,4.637999293781157,1.2059323137700753,5.609775727230996,21.545576183939307,0.6460214009509527,0.0,20.826641818843267,3.066085269927053,0.36274322381520563,1.0,15.992823752023712,0.9218399408897672,0.2834792260852851,2.0,1.1349871526725777,2.046725868352079,0.14396017216359303,0.0,-0.2612098942166864,1.1971139480810409,1.4487921984110241,12.071428571428571,0.7344617281190737,0.19334557262360128,0.5225413453851764,1.2414079878124729,659.03,1.0,0.0,1.1566538903476515,748.9258905099792,0.0,5.185595567867036,-0.07165467820561566
"InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)",0.0,0.10163156619814272,836.3959323814701,3.272727272727273,-0.00804044875480334,0.75,0.23230780835289197,3.0,1108.668220216675,0.0,0.0,1050.6581313092047,0.0,2.352583103421455,3.0,304.0,2.5273036260962285,4.6105395574086385,751.1850932051394,3.145577768215744,6.955480247653034,4.397734315399401,0.0,1.0,0.42857142857142855,0.05555555555555555,0.0,0.0,0.20595037673258595,0.0,155.0,1.0,0.4999999999999999,0.0,8.957376019843032,4.457376019843031,0.020833333333333332,15.908918372358373,3.3131985986554557,0.0,0.07100517271799714,15.328639797758584,2.156579099013257,41.82000000000001,0.4999999999999999,4.522452585151554,1.2507914016163304,5.330410110563181,21.545576183939303,0.7650442374823211,0.0,21.15873379597583,3.1360108698114115,0.35068091855559935,1.0,16.992823752023714,0.8418155919156646,0.28164369508538695,2.0,0.9842615611836458,2.296635980607309,0.1066922630603667,0.0,-0.2621950163712292,1.0924077137185477,1.4146283901761423,12.071428571428571,0.5443690449829477,0.2039860747317282,0.5357546281093384,1.3046899322536838,659.03,1.0,0.0,1.1721692859816837,754.0833543369142,0.0,5.185595567867036,-0.08662047217713681
"InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)",1.0,0.17677669529663687,1092.8633276629487,3.5,-0.031644300588254334,0.8,0.19245008972987526,4.0,1440.1309268385467,0.0,0.0,1408.744327660561,0.0,2.287257959333642,2.0,380.0,2.2493653007613967,4.380935685657675,1048.8350044623112,3.6841975819797974,6.315593816566595,3.9855957998049645,0.0,1.0,0.4444444444444444,0.05555555555555555,0.0,0.0,0.1896785312429497,0.0,197.0,1.0,0.4999999999999999,0.0,10.182120891234621,5.794493326930415,0.020833333333333332,23.03667141080838,4.015057393034024,0.0,0.07568735753865524,19.668210206864547,3.0905916440717274,67.12,0.4999999999999999,4.776070481238856,2.2042972680583746,5.609775727230996,25.88514659304527,0.8547700540800462,0.0,29.50578263705519,3.791107686805383,0.5529600589961031,1.0,21.662608956576694,0.8804879892728932,0.29984421985069565,2.0,1.441583863442115,2.1264413055981124,0.2463625173209025,0.0,-0.2715399541192914,2.15218555038219,1.6558703434283877,13.066666666666666,0.8034973218479227,0.2055556723558397,0.5506344543091249,1.8319250035198371,690.04,1.0,0.0,1.1002865641057304,985.8202481888352,0.0,5.915,-0.08770362893412871
"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)",0.0,0.013888888888888888,777.0545018413698,4.571428571428571,-0.14877849304444812,1.0,0.08333333333333333,6.0,975.5570372158359,0.0,1.0,925.7269293023685,0.0,1.590600932573418,2.0,384.0,2.2792492762021856,2.5250646358253217,807.0416831932985,2.2512065088412565,3.6787137367375475,3.1556223516002477,0.0,1.0,0.5,0.08333333333333333,0.0,0.0,0.11785113019775793,0.0,181.0,1.0,0.6324555320336759,0.0,9.097675117875772,4.724552694660105,0.027777777777777776,17.683387407899318,3.2215840293947595,0.0,0.022680460581325723,16.99282375202371,1.6043617556736542,51.05000000000001,3.965406456500188,4.242692314148857,1.0297730858984186,5.911475876858169,22.87394409246956,0.6616246005787411,0.0,21.265294808649344,3.1940506224246645,0.2809064058193179,2.0,19.324915729156277,0.7315589449627823,0.4235310891530225,4.0,0.42676713310918857,2.593491729275657,0.14014822553998815,0.33333333333333337,-0.3182061350588288,0.5345317251335913,1.4363071417753641,13.066666666666666,0.9105513791275361,0.12986783267889285,0.3943782196396601,0.584307787041047,690.04,1.0,0.0,1.0302567583920093,714.4479751686707,0.0,6.554016620498615,0.03449649072531491
"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3",2.0,0.0,1551.7314675326143,6.144,0.09542043675671365,0.8333333333333334,0.0,6.0,1910.8898205830842,0.0,0.0,1798.8266342887885,0.0,2.276921164135904,4.0,708.0,2.6046890998840064,0.33333333333333337,1452.2431470175206,3.2656149566032733,0.47809144373375745,2.9046756980089476,0.0,0.0,0.45454545454545453,0.08333333333333333,0.0,0.0,0.1422588984322123,0.0,307.0,0.0,0.0,0.0,14.396986820948197,11.10608144942848,0.027777777777777776,51.29556089456576,11.288624818359438,3.0,0.06551773028942418,42.26570909103304,9.151033919050821,110.96000000000001,5.325172980199357,5.235237776686802,8.210183290304377,5.510691147665616,58.899387429791375,5.112936343159433,1.0,49.632817939443235,4.01741106740347,4.050380692297525,2.0,46.12384259015998,0.7294495487413843,0.3417922249234462,4.0,3.89029356220522,2.5763759018637127,2.4411707547013677,0.4999999999999999,-0.25844091467110913,6.378945209850817,1.5412492769845134,16.055555555555557,0.836242641790048,0.2013585667723708,2.5839966117572093,5.6336822109484,850.07,0.0,0.3354101966249685,1.4195759751233812,1418.8405563905403,1.0,8.226843100189036,-0.19434257060334903
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,0.0,0.16071263184186896,1007.9780881418453,4.0,0.33500662788802,1.0,0.6346767354150745,1.0,1356.8436781123658,1.0,0.0,1355.660545444092,1.0,3.7376187906887166,2.0,518.0,0.0,4.6105395574086385,1087.0489640021974,3.652010891345105,8.757865212712353,5.610521485589135,0.0,0.0,0.5,0.05555555555555555,0.0,2.0,0.18246983613200962,0.4999999999999999,209.0,0.0,0.4999999999999999,0.0,11.10535096292756,5.242867604195501,0.0125,19.988859276187817,4.195993532567618,0.0,0.03569327357454777,19.658095263202153,2.2818868173199487,57.5,0.0,5.676586492138804,1.0616412778410211,0.0,28.34543250724413,0.7442057844503657,0.0,29.650919015225867,3.46146526858503,0.418345728204533,1.0,23.34927677946324,0.7944583003629639,0.5385412472204792,0.0,1.2354578626273953,2.948578773496891,0.1659214913921916,0.0,-0.533352252047288,0.9257205645894062,1.9540825592611448,15.058823529411764,1.0665825148426133,0.5695326055302655,0.8116497000087035,1.13728263898024,953.06,1.0,0.0,1.6638546105209069,904.244823706909,0.0,6.25,-0.48266774924094785
"InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)",0.0,0.061871843353822904,964.7336892149237,3.8109640831758034,0.05687195827211363,1.0,0.19245008972987526,1.0,1236.9049994135512,1.0,3.0,1236.9069041419525,0.0,1.8185448765487944,4.0,390.0,3.1855599562590378,3.5327755290014426,974.495620810898,3.089893207180848,3.2838450597925064,3.7764536611576793,0.0,2.0,0.5,0.05555555555555555,0.0,0.0,0.18967853124294973,1.5000000000000004,207.0,1.0,0.0,0.0,9.670067911246065,5.4784219099831235,0.013975424859373685,16.85440993937039,3.5654654245867525,4.0,0.03635754254739987,16.329183576215243,2.321900711099536,56.980000000000004,2.0273234235234026,4.459974569210846,1.4841042890350324,5.191021139863402,21.6302222107504,0.8849580557324711,0.0,22.32573139684126,3.711030032771304,0.5498702862086342,0.0,20.93438068066148,0.8381617628927068,0.25799843987444276,0.0,0.6582384887436604,2.4478361366385433,0.19463788672402754,0.0,-0.22371335857417873,0.8647892079285651,1.8243147689991899,13.066666666666666,0.7433876064684337,0.2090312981849499,0.3133883476483184,0.8947228764983125,946.04,4.0,0.0,0.8116114295109177,877.8260264833775,0.0,6.554016620498615,-0.1614428392755878
"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3",0.0,0.022360679774997897,1133.7516293405756,4.795005202913631,0.34719607887985254,0.8,0.08333333333333333,2.0,1499.4052172268061,1.0,0.0,1531.0628846361697,0.0,3.4125762080031077,5.0,714.0,3.6428134184126257,1.5000000000000004,1379.466289367218,4.896558590850051,3.755651257263926,4.87741280929783,0.0,0.0,0.4444444444444444,0.06804138174397717,0.0,1.0,0.1554376142423653,0.4999999999999999,263.0,0.0,0.0,0.0,13.624335147345649,8.549009423536946,0.014433756729740642,34.18151484918735,6.872441472817781,2.0,0.026781285483307566,34.35025204926673,4.9408663834909285,97.55000000000001,0.814325284978472,6.280906033355706,2.332666979370595,3.6876633216662382,43.52552847400456,1.2034347724231131,0.0,40.58178269571022,4.545195890707754,0.8361445481669616,3.0,37.314315573165146,0.8777219084234287,0.6302939247920997,1.0,2.2816125872217854,2.8934050179358977,0.4451987538309604,1.5000000000000004,-0.5945885552646926,2.3291042329029614,2.2052302847630303,17.05263157894737,1.2532774089698084,0.6085822087273232,1.2511997601433158,1.6424842654580787,1179.08,0.0,0.11180339887498948,1.7529093084567147,1015.3739778741452,1.0,7.695266272189349,-0.5372408394608393
"InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3",1.0,0.09128709291752768,1049.0043313500369,3.5918367346938775,-0.01236075868264247,1.0,0.1642664266089148,0.0,1281.5337526095584,0.0,6.0,1282.1997874119877,1.0,1.4800351938502203,4.0,312.0,3.2242769189817384,0.4999999999999999,1063.0620349804688,2.5321414816197256,1.1734823157245244,2.8466925928314852,0.0,0.0,0.5,0.10206207261596577,0.0,1.0,0.05892556509887897,0.0,166.0,0.0,0.0,0.0,10.10730449485087,6.711265581526965,0.10206207261596577,21.262202375267435,4.992035704315032,7.0,0.04564354645876384,18.170208185779867,3.6286125800248583,45.61,7.478012285100988,4.201652011497638,2.8264124256799437,5.720549789729148,24.391647323835336,1.8990296755094225,0.0,22.834392140044994,3.4320549957300504,0.9321424729051124,0.0,23.67008738855009,0.6553922243341967,0.2068834400978191,0.0,0.9305323429256768,2.1140337148788353,0.49774995753122675,0.0,-0.1734960809425593,1.6210114636533541,1.0810607188306616,12.071428571428571,0.597758698492898,0.1359261724076432,0.3321899366660977,1.893326889423373,1043.03,1.0,0.0,0.5384516905501369,964.3118207201694,0.0,6.477508650519031,-0.058971189495098005
"InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3",1.0,0.05590169943749474,948.4656834467776,7.04,-0.004276254147754946,0.75,0.11785113019775793,0.0,1109.3574768624273,0.0,0.0,1069.0531431591799,1.0,1.4483724073853315,8.0,326.0,4.310863404265982,0.9085602964160698,1058.5041923879396,2.0526397986677685,4.938423643051457,2.884463403186195,0.0,0.0,0.42857142857142855,0.0,0.0,1.0,0.0,0.0,142.0,0.0,0.0,0.0,10.856227639294307,6.371588753368597,0.0,21.262202375267435,5.606863113018401,3.0,0.0,17.170208185779867,2.490906162915987,45.61,0.944940787421155,3.0970626918719626,1.8985112887739888,3.9133218196953634,23.22546539065489,1.326402352760918,0.0,20.166756006405887,2.4628824438462007,0.7724840460252289,0.0,21.5020282736841,0.8253845897773362,0.20811374495087148,0.0,0.9139928268913751,1.685916436754788,0.31622776601683794,0.0,-0.1771684282808802,1.3260302925841783,0.7931484699236135,14.0,0.2721655269759087,0.14486158242073174,1.0401033786777052,1.8186547430952145,1114.03,1.0,0.0,1.2188655079899087,906.8926789343262,0.0,7.3125,-0.07085798194083437
"InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)",0.0,0.0,851.5846085798461,6.37,-0.04695798801971709,0.8333333333333334,0.0,6.0,996.6708671526011,0.0,0.0,879.0895702957724,0.0,1.1216214514901186,2.0,537.0,0.0,1.1905507889761497,713.8551160899888,1.7349209638701522,0.0,1.9662649334822973,0.0,1.0,0.45454545454545453,0.08333333333333333,0.0,0.0,0.1422588984322123,0.0,273.0,1.0,0.4999999999999999,0.0,9.794076958650741,5.310824094560262,0.027777777777777776,33.334818188055934,3.3538048569158545,2.0,0.04391963929243443,21.232181076634774,1.8669237569324582,41.82000000000001,7.454305655410214,4.331177197197452,1.1663137221964266,7.377238994521948,27.40115999148192,0.6241059484119169,2.0,24.68222562638588,3.380264705558957,0.2979387575565102,1.0,23.67075859863766,0.6799880569288766,0.3969300075086982,4.0,0.3704487388941639,2.2906579849704114,0.1161203017213898,0.0,-0.3322513154707168,0.44896619307695934,1.4468631159888878,14.0625,0.7791384245598089,0.2135717845021864,0.3043426648009929,0.4100164058275231,385.05,1.0,0.0,0.7814744144215573,803.0872112034656,0.0,8.14404432132964,-0.06715129439944328
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,0.0,0.027777777777777776,789.1627930532229,2.25,0.0,0.75,0.08333333333333333,10.0,987.4134156401368,0.0,0.0,853.9104035830082,0.0,0.9428090415820635,0.0,198.0,0.0,1.0,564.8176259208986,1.4999999999999996,0.0,1.8856180831641258,0.0,0.0,0.42857142857142855,0.20412414523193154,0.0,0.0,0.11785113019775793,0.0,140.0,0.0,0.0,0.0,6.773502691896259,4.071367205045918,0.06415002990995841,12.0,2.732050807568877,0.0,0.032075014954979206,13.0,1.8809114700306118,0.0,15.69030319227685,3.9663264951887856,1.261205884565098,9.4902056125271,16.0,0.8293446239041952,0.0,14.0,3.2111426259404334,0.32075014954979214,0.0,10.0,0.7262565116791935,0.0,10.0,0.3849001794597506,2.558078204724923,0.18518518518518512,0.0,0.0,0.5000000000000001,1.1785113019775788,8.591715976331361,0.833333333333333,0.0,0.16666666666666666,0.5132002392796674,397.0,0.0,0.0,0.3333333333333333,707.3482650567629,0.0,4.296875,0.0
"InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2",0.0,0.20969489558094495,1371.250142951905,3.1911357340720223,-0.09786137603791709,0.8,0.7869576597440838,5.0,1948.8973945772561,1.0,1.0,1829.8679611791697,1.0,4.409238249160161,3.0,684.0,0.0,4.114023331641588,1454.8248907304387,5.981703193979939,0.0,7.725559184860356,0.07856742013183861,0.0,0.4444444444444444,0.34138465031521753,0.0,1.0,0.5219601630878813,0.0,276.0,0.0,0.0,0.05270462766947299,11.135457320557716,6.500821866609609,0.17267589584982718,40.06648156964294,5.091878116096309,2.0,0.24014086463787299,26.479534390125565,3.9556731555345563,20.310000000000002,5.155186597038963,6.892565022128126,2.6308584216404616,11.199593410535028,43.65708097693865,1.58332757879128,2.0,48.16694653557846,5.1613264873199665,0.9236329621193728,0.0,43.878143244239666,0.7039540594511579,0.5543248019140279,4.0,1.811682967299738,3.9143248713161998,0.4997809880349176,0.0,-0.2914427651259994,2.309414042296482,2.5659679929534205,15.39,1.73054318272746,0.05197453398035244,0.7794197244289482,2.4104935951087407,558.07,1.0,0.01349873117890097,2.3646792473628833,1161.5380078576052,0.0,5.78,-0.04215517951281491
"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",0.0,0.04269016102873266,861.534052035645,2.268431001890359,-4.632962718497947e-05,0.75,0.1642664266089148,10.0,1113.9108155681158,0.0,0.0,1015.0833409239507,0.0,1.4401774752272036,0.0,240.0,0.0,2.381101577952299,706.9531170822756,2.343625285575563,0.0,3.0589135430736634,0.0,0.0,0.42857142857142855,0.1853954059492991,0.0,0.0,0.19037142086468112,0.0,151.0,1.0,0.0,0.0,7.143366018206591,4.2116406694625645,0.05985279273275698,13.774469035540946,2.8831744622183115,0.0,0.04234899624137732,14.332091977132563,1.9888436412600135,20.23,12.407195693503793,4.433153979908989,1.335460669242318,11.399824444028056,18.664183954265127,0.8611401584307738,0.0,17.99627593139769,3.6075836617530146,0.3456257375593794,0.0,13.996275931397694,0.726708387081377,0.054868135898025736,9.0,0.49175622231752303,2.793300895128675,0.18893301875150997,0.0,-0.017793492105574328,0.6503288223857574,1.3731303054680983,9.551020408163266,0.8859191910946025,-0.008585481560564965,0.22005183941882683,0.6856050044066198,420.01,0.0,0.0,0.5384516905501369,761.1069994788821,0.0,4.481481481481482,-0.0010087426250157139
"InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2",0.0,0.10094035640093728,1517.4498568454815,2.88,0.04008039877697591,0.8,0.26011002862997024,5.0,2168.2627864570613,0.0,1.0,2017.9671376250915,0.0,3.1998096239205736,3.0,660.0,0.0,1.6509636244473134,1897.8385743379063,5.909138824965121,0.0,7.267116801134292,0.26933756729740643,0.0,0.4444444444444444,0.3306605856569646,0.0,0.0,0.41589426625854115,0.4999999999999999,286.0,0.0,0.0,0.07148090636666386,11.433995894990737,6.510102565992513,0.09543422816679642,37.05477879060889,5.0106977024563735,3.0,0.12747587416788175,27.422799154585153,3.47980541961182,46.42,7.406854202905059,6.987358524968844,2.6651844459448686,8.039658962230654,41.958791791363446,1.5051225832202055,2.0,39.69269009939529,6.169943763474119,0.9812296265273873,2.0,52.52888845643623,0.7386597737106034,0.5715690642665727,5.0,1.3969710800221062,3.983616268262325,0.45896156165016044,0.4999999999999999,-0.33269827192590445,2.2086696075314483,2.9852278038988835,13.959183673469388,1.869523038882844,-0.03080769005781781,0.7513938949860358,2.3613025878071565,682.07,0.0,0.029462782549439483,1.4561420676088743,1280.4873979553108,0.0,5.78,0.074206251470438
"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",0.0,0.0,814.4341028218995,3.0,0.000875008744610708,1.0,0.0,12.0,995.5432918787849,0.0,0.0,833.9651537438967,0.0,0.8130525295851416,0.0,264.0,0.0,0.4999999999999999,588.9658480693358,1.2790391023624612,0.0,1.579084875870568,0.0,0.0,0.5,0.20412414523193154,0.0,0.0,0.14433756729740646,0.0,174.0,0.0,0.0,0.0,7.273502691896259,4.321367205045918,0.06415002990995841,13.359980301276481,2.857050807568877,0.0,0.032075014954979206,14.332363866360893,1.8362532712920918,12.03,13.995261637820166,4.116156409449845,1.2096390384386808,8.079390910875137,17.664727732721786,0.7846864251656744,0.0,14.664727732721783,3.3170883743390283,0.2863722521321807,0.0,10.332363866360891,0.8377219478514932,0.03494503376244651,10.0,0.27578342306320863,2.6329931618554525,0.16037507477489607,0.0,-0.01575729531892036,0.35911675639654195,1.231484176176876,9.551020408163266,0.833333333333333,-0.004957270280802398,0.16666666666666666,0.36441117093102804,469.01,0.0,0.0,0.4082482904638631,739.7553698354798,0.0,5.024221453287197,0.0022445888227835215
"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",0.0,0.0410666066522287,968.2645502651062,2.765432098765432,0.0006049747553335527,1.0,0.13608276348795434,8.0,1294.6981052857666,0.0,0.0,1243.9744275313112,0.0,1.8143978111697698,0.0,362.0,1.0757677583963203,3.147345190264945,913.3255614851075,2.834989396072909,1.0162654963092295,3.971081199924624,0.0,1.0,0.5,0.15137471507731048,0.0,0.0,0.25137565482875424,0.0,194.0,1.0,0.4999999999999999,0.0,8.34412736579116,4.624042686509698,0.051834038994012184,16.90891837235837,3.0855276980247153,0.0,0.06752510166063609,17.328639797758584,2.1421631683062694,41.82000000000001,8.737028660947072,5.1252418528508175,1.428682058499944,11.140145017746093,23.545576183939303,0.9698168737569838,0.0,23.15873379597583,4.047801277488372,0.46418024913024686,1.0,18.992823752023714,0.8946970989891765,0.2790541168234502,7.0,0.5703378735926149,3.364110617443497,0.2503955068497687,0.0,-0.2584916353149397,0.7655793064730488,2.0926450345246033,11.484375,1.3863156184753187,0.19999753991010089,0.2552525111273018,0.8574290926952929,519.03,1.0,0.0,0.7580912314161006,846.2150360606385,0.0,5.365079365079365,-0.08792231492207793
"InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)",0.0,0.10480452635677688,1830.1986532017424,5.5,0.6161051774250461,1.0,0.36785113019775795,6.0,2521.7430215646664,1.0,0.0,2442.320493595502,2.0,3.827449830158866,1.0,1268.0,0.7645216010463812,4.0928895441030475,2191.464400613172,7.006761398483841,2.713358533568853,8.21118971793553,0.0,4.0,0.5,0.15137471507731048,0.944940787421155,0.0,0.2892664266089148,3.6387220302065053,446.0,1.0,0.4127409061118285,0.0,13.016097406039671,6.874896895496041,0.04027777777777777,41.73848059484497,4.936879655718,0.0,0.07169003691870848,37.33972334833944,3.138215677196896,133.45000000000002,3.965406456500188,7.440936221142184,2.0633683547492954,5.204935639757684,50.33074707194111,1.0984286499043738,1.0,57.77657098342066,6.603008934340476,0.5171128868800846,1.0,56.37081269941978,0.8589465330587076,0.7177522504886189,4.0,1.1729401576432563,4.183256805814091,0.22883460660251295,0.0,-0.596336873373753,1.5460529955866387,2.72118444342843,19.32638888888889,1.4756852904066173,0.6175810508670406,0.7007092852841222,1.453488154506079,790.11,4.0,0.022807522979332223,2.3896287658987125,1601.5174450407744,0.0,8.392733564013842,-0.7257576329967496
"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2",0.0,0.06937129433613966,1315.4714304399417,1.6482830385015608,-0.01646427095228625,0.75,0.1916383190435099,8.0,1843.8013478168948,2.0,0.0,1776.8817839760752,0.0,1.8264920700996006,2.0,271.0,0.0,1.0,1185.9843099780278,3.2690759253434067,0.0,4.823558520977337,0.0,0.0,0.42857142857142855,0.2222222222222222,0.0,2.0,0.3712110153263728,0.0,170.0,0.0,0.0,0.0,7.927442906890018,4.923417176217582,0.07469039949999533,14.719960602552963,3.5585455342788275,2.0,0.11771664511527558,16.997091599082676,2.725529657382497,6.48,14.847369963128285,5.393934187227624,2.0231162571911137,8.502830004171937,23.32945546544357,1.4744459067142384,0.0,23.024708033998262,4.7449911008455015,0.7984247774066715,0.0,16.664727732721783,0.7452100841892636,0.1353031206363643,0.0,0.8038339660554694,4.10802150947861,0.48254250704019774,0.0,-0.07716906951880201,1.2099717436917967,2.5777429131188976,9.2421875,1.872052136483282,-0.05249887007258181,0.3116736307086359,1.4969391932008627,602.02,2.0,0.0,0.6054988603092419,1110.133477842896,0.0,3.8677685950413223,0.07913892684255755
"InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3",0.0,0.11404922303811113,1376.683648572808,5.5,-0.012956986588939897,0.8,0.8514556267489864,5.0,1908.015417423032,0.0,1.0,2167.8570894664913,4.0,4.567186605416769,5.0,1082.0,1.7854903269264255,3.5327755290014426,2153.1375391696774,6.194322498538151,0.7776523367255858,9.86476646334806,0.0,0.0,0.4444444444444444,0.05555555555555555,1.4422495703074083,1.0,0.1240028226427154,0.0,309.0,0.0,0.0,0.0,12.725548449536133,7.014110423440749,0.020833333333333332,39.396899370969955,4.929078063691572,4.0,0.03836751638541404,29.741882028182257,3.1236165930001616,94.88,4.844613042913312,6.902759364908721,2.2815788747408554,8.86262528870552,45.41001983619721,1.57529573994869,1.0,47.4729822116327,5.495386301435237,0.927684937535201,0.0,56.12045185325455,0.8974988453414181,0.5164460426413088,2.0,1.137610987284076,4.86656897220473,0.4111045431206519,0.0,-0.22052972684534342,1.6064870281764496,3.782159262212925,21.043478260869566,2.0307214805864184,-0.022495779657256833,0.5888137952700501,2.0500315352222667,790.11,0.0,0.01349873117890097,2.7269729425021985,1184.1205384191553,0.0,8.909090909090908,0.16373166675295306
"InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)",0.0,0.12658520955435462,2105.702998259079,5.736296296296296,0.24901734762482125,0.8571428571428571,0.428855364161831,3.0,2955.6394845479385,3.0,0.0,2764.801542420782,3.0,4.357706588550876,1.0,1591.0,0.7572199540300328,5.502706666063763,2730.7146520347533,7.589081490391578,4.031494097680429,9.632938639953881,0.11785113019775793,4.0,0.46153846153846156,0.1950083285868333,1.4238139572284336,0.0,0.473958818521774,3.6387220302065053,518.0,1.0,1.3547713154411867,0.10206207261596577,14.268744900952052,7.738584182530789,0.12599201039097135,43.70222179652809,5.620930792733395,0.0,0.175022995860967,41.723799049405,3.8656124415551996,185.04999999999998,1.0,8.27371896564414,2.7778313013052043,3.461394690366161,55.875214396529934,1.4630780026651642,0.0,62.229263997291,7.068618763031134,0.7524495611170187,2.0,65.78010148127602,0.8827080116174226,0.9878486470916412,2.0,1.393989330969396,4.607405185919951,0.33119548805511323,0.09090909090909091,-0.7866098899249698,2.0384036398778083,3.0552012084210287,21.301775147928993,1.5799381386864952,0.7211041679401919,0.7318056431977433,2.011451639714418,921.13,5.0,0.022807522979332223,2.525711529386667,1816.833103170351,0.0,9.273922571219869,-0.6567705552668796
"InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",1.0,0.09311862178478973,1227.2062986194912,3.49519890260631,0.10597764738167177,0.8,0.19245008972987526,8.0,1574.2205248123169,1.0,0.0,1459.9289056206742,0.0,1.8756152168271552,3.0,459.0,1.2535190076879068,3.147345190264945,1111.7096435872957,2.9749785407678493,1.7091480255849363,3.572795272920256,0.0,1.0,0.4444444444444444,0.1853954059492991,0.0,0.0,0.20361463941450536,0.0,238.0,1.0,0.25,0.0,9.828385261176592,6.052701115079874,0.0945750149549792,24.03667141080838,4.458364859222798,2.0,0.10809438276373118,21.668210206864547,3.2918440195786784,67.12,6.455151738943465,5.338590214227092,2.2109734997658297,8.003444557762707,29.389730918797152,1.4651947290356555,0.0,31.390861109818665,4.3137229156162675,0.5684505600561129,1.0,21.82462954523214,0.44035312245296393,0.30697499634098835,5.0,0.9435480835069442,3.0833208062207813,0.2891827016939645,0.0,-0.15381187156108153,1.2099762564995682,1.5944771967700828,12.456747404844291,0.992761494996655,-0.071005699530195,0.37969078078990737,1.2822605061011298,660.04,3.0,0.0,0.8116114295109177,1093.0275772127875,0.0,6.074380165289257,0.03119841417278882
"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3",0.0,0.06425590456214769,1244.2022397661965,5.37890625,-0.11784127450838906,1.0,0.1642664266089148,6.0,1640.8019269727772,1.0,0.0,1699.551102585479,1.0,3.1425261119489,4.0,818.0,2.461017496212472,3.147345190264945,1523.4118317593686,5.326462080954704,1.2133177077461434,6.238620001180315,0.0,0.0,0.5,0.06804138174397717,0.0,0.0,0.17536647355387364,0.0,300.0,0.0,1.5000000000000004,0.0,13.429444113284124,7.356937321540092,0.024056261216234408,51.887139665995186,4.932379345111144,2.0,0.0665826031671153,36.592594137252945,3.2191474212809332,54.57000000000001,3.545564979991046,6.089826024860438,2.3211092635491517,8.867213815287254,47.47055418746052,1.3027403931153174,3.0,53.611024063543205,5.156796039511213,0.7253544377029671,3.0,64.8229431001821,0.9456175115360376,0.6179276480347797,3.0,1.1301417670270266,3.3158216853742237,0.3284072917020366,1.5000000000000004,-0.570042769823553,1.6610853602658788,2.1599199466052803,18.05,1.0868710286721082,0.5118486668103719,0.6664055443795871,1.7866332275959838,776.08,1.0,0.01864322375594512,1.7539035204415867,1112.428547169338,1.0,8.444444444444445,-0.22383654599779504
"InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3",0.0,0.19018473629102844,1148.9940837629395,2.651404786680541,0.012146936934554828,1.0,0.6035533905932738,5.0,1594.1411779693756,1.0,0.0,1359.8828004382333,1.0,3.787524357632093,4.0,436.0,2.3268052158006043,1.3103706971044482,913.1137608771974,4.763129527557971,1.5326188647871062,5.454095205809164,0.08333333333333333,0.0,0.5,0.39225889843221223,0.0,1.0,0.6030562846008376,0.0,214.0,0.0,0.33333333333333337,0.03227486121839514,10.121218234586966,5.566611789318632,0.12832543036131822,25.621868280207153,4.997697034897975,2.0,0.17613745248323082,20.50178005713073,3.0272218218275806,29.540000000000003,5.518540357178465,5.993849223690156,1.7915151565379237,7.220555849012181,31.2839165840144,1.1337862390417088,1.0,32.61915252650496,4.127207980785301,0.570277646785126,1.0,19.722712027801876,0.8237381139707858,0.3050030226137715,4.0,1.699940292392974,3.027382474916861,0.3445731134769623,0.0,-0.08869665725465185,1.792909926115047,1.7880792447403686,12.456747404844291,1.105206103861208,-0.06642093215314775,1.333025540375062,1.7035985152168294,721.04,1.0,0.17677669529663687,1.7861790760474658,996.7944082619935,0.0,4.704,-0.013428707686367662
"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3",0.0,0.027777777777777776,1135.3066959427642,2.75,0.00456997486903578,0.8,0.08333333333333333,4.0,1486.461302115173,4.0,0.0,1325.3478855091555,0.0,1.7593056225097894,0.0,315.0,4.015779399036634,1.0,872.7463670548098,2.1989118490284194,0.894427190999916,2.8803549504544095,0.0,0.0,0.4444444444444444,0.16666666666666666,0.0,2.0,0.2628917115316043,0.0,200.0,0.0,0.0,0.0,8.513229344516924,4.665256621701146,0.049690399499995326,14.719960602552963,3.504573019178186,0.0,0.07453559924999299,15.997091599082676,2.2902592234558807,6.48,9.907484227384668,4.787693700234704,1.3868708714003584,8.596559454588334,20.664727732721783,0.9886561895230039,0.0,18.332363866360893,3.5145351984801687,0.5199653896647414,0.0,12.332363866360893,0.7778912025486003,0.1353031206363643,0.0,0.7291653657892987,3.006134614511842,0.2363580833320623,0.0,-0.08966512732554853,0.7464685776360409,1.839914835934526,10.515555555555556,1.0403423445226787,0.015172963156549878,0.4648090636666386,0.8117962783946069,659.02,2.0,0.0,0.9106836025229591,1004.9800225963517,0.0,4.68,0.007557771652045603
"InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2",0.0,0.04488959454956774,997.8807507252507,2.5344,-0.003190178139418132,1.0,0.13608276348795434,8.0,1307.7804425261845,0.0,0.0,1254.8694224504404,0.0,1.3806820952411107,2.0,303.0,0.0,2.381101577952299,893.2703345075687,2.4288690166235205,0.0,3.3728429314399624,0.0,0.0,0.5,0.15137471507731048,0.0,0.0,0.25137565482875424,0.0,181.0,0.0,0.0,0.0,8.033015715890102,4.8331688861030555,0.051834038994012184,14.719960602552963,3.242160836198847,2.0,0.06973230475227346,15.49854579954134,2.2494245024572406,38.05,11.579675131192698,4.651668418299143,1.5863976955770027,11.696271004445707,19.664727732721786,1.0926661005105192,0.0,19.85852610081782,3.8963919954970523,0.5476996278272853,0.0,15.664727732721783,0.7817660074652111,0.08594935488363832,7.0,0.5592040539207592,3.225078404990675,0.3040654184948548,0.0,-0.032337652668269455,0.8193849114747296,1.957663321411844,10.515555555555556,1.3150355080776421,-0.03792271130287763,0.2276709006307398,0.9435031017772875,659.02,0.0,0.0,0.4694160968212876,878.7631630667879,0.0,5.185595567867036,0.033585822733110275
"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",0.0,0.05864037331538409,1568.558856086534,4.231404958677686,0.14440166700456913,1.0,0.348461712529338,9.0,2181.2944841256253,0.0,0.0,2038.5398122773738,2.0,3.432965607865658,2.0,722.0,1.7398779734881837,2.606391358446135,1713.8761100523573,5.324564009096741,2.9018352109870804,6.083378536626711,0.0,0.0,0.5,0.15137471507731048,0.4999999999999999,0.0,0.3091952859204231,1.5000000000000004,306.0,0.0,0.0,0.0,10.787015448427503,5.943497653856287,0.04221153450751842,28.116612314637823,4.568661044141539,0.0,0.06912162322856634,29.893130977962315,2.7337248825958405,105.28999999999999,3.1241519207647173,6.211943963739868,1.8331998084147845,7.899367569380584,38.79814623369081,1.0357185436046046,0.0,37.88848827938921,5.232537384976148,0.6230268347475048,0.0,34.21338924226013,0.7734986339227412,0.34742092368932004,5.0,0.9930642885939787,3.468265319858571,0.23671941121494688,0.0,-0.22430569623630253,1.2072651704003767,2.793052651434017,15.39,1.0580244117550783,0.15202304593154192,0.7333425698987772,1.138200059429064,814.07,0.0,0.025499585890087693,2.264963931965726,1372.605045308823,0.0,6.185493460166469,-0.18324683944952044
"InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)",0.0,0.016666666666666666,1492.9289187645968,7.908428720083247,0.21216934485269914,0.8571428571428571,0.08333333333333333,6.0,1883.679897747231,0.0,0.0,1902.402796505814,0.0,2.476907140106048,0.0,1189.0,1.0039448497591583,4.323503888469162,1855.1380827444436,3.6315375344826126,2.116015448497665,4.505537597276805,0.0,4.0,0.46153846153846156,0.08333333333333333,0.09090909090909091,0.0,0.11785113019775793,1.6766717019824389,420.0,2.0,0.8528028654224417,0.0,13.492460803685725,6.62980390458088,0.027777777777777776,38.79330342416972,4.309324592518968,0.0,0.024845199749997663,28.661577737344917,2.479070152550762,185.96000000000004,3.965406456500188,6.480055853727415,1.567660373339056,6.816545254536573,41.60129387871169,0.9503771925885135,0.0,38.693492314088246,4.838267571582496,0.3931950179675312,2.0,48.44804047853097,0.6727916415524126,0.7425403491075785,4.0,0.6621585922948725,3.433292752652361,0.2350421272397621,0.09090909090909091,-0.6875636315065866,0.8504239629188557,1.967711560130888,20.045454545454547,1.481363775202462,0.5548721388383155,0.4790772602663279,0.9229812455402684,834.1,4.0,0.0,1.4880338717125852,1360.9806748061092,0.0,10.714285714285714,-0.3861420079167263
"InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3",0.0,0.14105877840333636,896.080712101494,2.24,-0.055987066111828396,0.8,0.39569568612548855,5.0,1097.3142274254153,1.0,1.0,1037.6563700327456,1.0,2.5809824363417384,3.0,378.0,2.581890526620734,1.6509636244473134,805.1672101095124,3.8803194410346022,1.9441612972396658,4.858323437845962,0.18589251194173512,0.0,0.4444444444444444,0.6924021804850775,0.0,0.0,0.9224944889988951,0.0,211.0,0.0,0.8164965809277259,0.08838834764831845,8.895953267715893,5.081890483585257,0.19455854497758457,17.323407106622838,3.7230147072340616,1.0,0.21686137914849682,17.660459885662817,2.535565512337332,38.83,5.695884686431581,5.11124558354613,1.5678383864303036,5.844205677466491,22.767020898336327,0.9121888030114638,0.0,23.209397956744713,3.9250426476001277,0.4483205581061401,2.0,19.656735817060515,0.888324586135892,0.4663714978393271,5.0,1.1068787088078795,2.6513028214007694,0.22925454514197946,0.33333333333333337,-0.22890134747205526,1.2966318270713173,1.4733619529135267,11.484375,0.9367530873589175,-0.07974888491804845,0.6135477560746903,1.3003722808114444,690.03,1.0,0.05892556509887897,1.190657045218968,765.2135498453292,0.0,4.472589792060491,0.12897542816178692
"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",0.0,0.04488959454956774,855.1171479344634,4.0768,-0.3271225106243387,0.8,0.24800564528543081,4.0,1091.8512995434876,2.0,0.0,1121.6124979342044,2.0,1.945482830071787,4.0,446.0,2.581890526620734,3.965406456500188,968.364695143341,3.1957726480959567,1.8365990773291463,4.3730786606209735,0.0,0.0,0.4444444444444444,0.08333333333333333,0.19999999999999996,0.0,0.09622504486493763,0.0,210.0,0.0,1.2649110640673518,0.0,9.356607800987051,5.1354106816800735,0.027777777777777776,19.097876142163784,2.9865241428976783,2.0,0.027777777777777776,17.992551862795384,1.9177556725224838,52.60000000000001,4.757576788076333,4.824695694156825,1.2568063598181365,9.167199006144202,23.541489933877276,0.7399759111026973,0.0,25.320919771325638,3.940076231080117,0.3473605892510651,2.0,26.649287679855895,0.5432786978782485,0.5457483063704929,4.0,0.5053913347111423,2.6994656087560998,0.16873691685025938,0.19999999999999996,-0.36322451497442926,0.6766812051641048,1.5268909425185688,14.0625,0.9392178301563406,0.19143675729101572,0.2276709006307398,0.7160390050151476,660.04,2.0,0.0,0.7435700477669405,771.1714574667129,0.0,7.35,-0.029384209740939297
"InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3",1.0,0.05121244563300478,1690.9580301057024,4.260355029585799,0.2933371467270247,0.8333333333333334,0.21982198216447035,6.0,2323.9667874528645,0.0,0.0,2239.226280398971,1.0,3.6186023599197603,4.0,959.0,2.3855878284364422,2.8039657955522013,1893.2703846775617,5.911076378007786,1.0110403078017731,6.66923249693993,0.07856742013183861,0.0,0.45454545454545453,0.31327546854248245,0.0,1.0,0.5505978461936077,0.0,366.0,0.0,0.7211247851537042,0.02282177322938192,14.858601856794666,10.920164073827504,0.07586295556641759,50.07672622847412,10.664973003252284,3.0,0.12540354553374913,44.4209604128661,8.132214476368345,115.2,3.4531546315852943,7.047127108835143,6.145538479222921,7.790889230524435,62.42345930355774,3.695575554663819,1.0,55.410396770812135,6.0269677943733155,2.5164874853310923,3.0,56.22001028685282,0.4595810195192642,0.6367678660391625,3.0,4.103907234976678,4.140093726193577,1.5875436534544374,0.7211247851537042,-0.5285202105865541,5.871033598666856,3.0287179236990895,17.355371900826448,1.9922411748023896,0.4417999324273123,2.6196724951901533,5.094215299029865,949.09,1.0,0.3354101966249685,1.889986283929541,1462.6216363468538,1.0,7.513007284079085,-0.36567535019060693
"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",1.0,0.018633899812498248,1324.7303624011365,3.995837669094693,0.2512640827758459,1.0,0.08333333333333333,6.0,1751.1648080444863,0.0,1.0,1581.096697198326,0.0,2.0933522422309268,2.0,676.0,1.944553961316881,3.744921804000384,1314.815894128902,3.178184871492237,1.782016929715053,4.050878675910999,0.09622504486493763,1.0,0.5,0.2721655269759087,0.0,0.0,0.41535507715912034,1.5000000000000004,326.0,1.0,0.4999999999999999,0.02795084971874737,11.1208983182973,6.653944916825057,0.06883112243462955,26.756632013361344,4.854656958279701,2.0,0.09963557207719274,24.332937939586333,3.497455979907705,91.51,3.76916913568456,5.919172237902919,2.279427408749641,7.941805327692648,33.63541647988434,1.6116910622386487,0.0,30.501268943680653,4.658580692992218,0.9596749613263517,1.0,26.66181459656337,0.8751137324341978,0.41837200133627717,3.0,0.785683646901258,3.69346434298882,0.6105591098083762,0.0,-0.3909389210019023,1.0369906898608239,2.6032875982990347,14.409972299168976,1.9904718886492885,0.33885035442298234,0.43166748036381136,1.189766343517789,850.06,1.0,0.0,1.0302567583920093,1170.5720716811743,0.0,6.9632,-0.30345642235057857
"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",0.0,0.032861463941450536,1052.1634859410399,2.831111111111111,-0.16538413714689904,1.0,0.13608276348795434,5.0,1517.4408951740872,0.0,1.0,1305.2205574323118,0.0,2.7372949108378744,2.0,425.0,2.702297351224849,3.147345190264945,1047.1518088134155,4.53355487425879,3.102806439126184,6.394981003524375,0.08333333333333333,1.0,0.5,0.3417461359419916,0.0,0.0,0.5854758149760677,0.0,208.0,1.0,0.6324555320336759,0.036084391824351615,9.650081360683068,5.162047488970483,0.13510057411044676,18.683387407899318,4.391171209293664,1.0,0.19071481036313423,18.99282375202371,2.447511183349892,51.05000000000001,3.147345190264945,5.3659320905682435,1.8117201552078954,6.854057080550789,29.206036069602124,1.2267138333520948,0.0,25.26529480864934,4.449364364609015,0.605417071003145,2.0,21.657007706288837,0.5952714340428171,0.42210902397959327,3.0,1.0897667760561638,3.697752684725936,0.32353804032002714,0.33333333333333337,-0.30988693746661355,1.6332511980904918,2.2916664582819815,12.456747404844291,1.5247899279890167,0.12419960969415211,1.0991961734892322,1.8495240101374406,784.04,1.0,0.14433756729740646,1.965198012602648,902.191445473114,0.0,4.704,0.04094293380781641
"InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3",1.0,0.05590169943749474,1197.7908425961532,4.816635160680529,0.014423456321293587,1.0,0.11785113019775793,5.0,1458.7119521208037,0.0,0.0,1371.4723078877712,1.0,1.9591121225538406,5.0,505.0,3.0104589195468106,0.7937005259840998,1010.8533322710307,2.4205222778634554,1.100642416298209,2.3111996134229096,0.0,0.0,0.5,0.08333333333333333,0.0,1.0,0.1422588984322123,0.0,246.0,0.0,0.0,0.0,11.14482159670124,6.694665182021949,0.027777777777777776,30.975152283116216,4.716365832426882,3.0,0.05113889445039525,22.121978825217962,3.532004934095396,45.61,6.210632897634854,5.019177876411581,2.348148489438559,8.255087459044558,31.12900666953108,1.3907801386994953,1.0,31.745139961666254,3.44549960475132,0.8399631334802011,0.0,24.79336932222816,0.9264210670002423,0.23736715755756915,4.0,1.141990029119016,2.2149745685579716,0.48274951763141394,0.0,-0.1870854426183342,1.401485672913933,1.2566852033432203,14.0625,0.7279132135805708,0.1438067377408125,0.5304401644523505,1.1940052117344802,784.04,1.0,0.0,0.895168206888927,1105.55575593124,0.0,7.35,-0.08273119176711732
"InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3",0.0,0.019245008972987525,1171.7583583072749,4.764705882352941,0.26899418454185176,0.8333333333333334,0.08333333333333333,6.0,1545.2545904053513,0.0,0.0,1409.068962933521,0.0,2.6332777147576993,4.0,876.0,2.4681796320886487,0.33333333333333337,1336.33160818073,4.595429814354212,0.6324555320336759,4.794654379178273,0.11785113019775793,0.0,0.45454545454545453,0.25343678769327627,0.0,0.0,0.24492979906295204,0.4999999999999999,352.0,0.0,0.0,0.025819888974716113,13.011086493293778,8.779925097092868,0.05552588497623186,35.181514849187344,6.616352132378295,2.0,0.04866410100440802,36.377868484182315,4.651267022389947,97.55000000000001,7.147923692283105,6.386866309052914,3.4295483116519296,5.091953732108519,46.051101746927266,1.4134692436117606,0.0,41.89084231565012,5.565906466501183,0.7986418469143628,3.0,42.85793269052896,0.8395315186486365,0.5561313983365255,6.0,1.6035876870077628,3.550508004114313,0.42182735254436987,1.5000000000000004,-0.525283435856261,2.4037113640626133,2.3301174823798774,16.3718820861678,1.6214578790967682,0.4802787859144589,1.0859663843906189,1.8282981355069794,989.08,0.0,0.11180339887498948,1.4642341738619016,1037.6933115210602,1.0,7.8520408163265305,-0.4027464709859198
"InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)",0.0,0.12045142187428502,1033.1461678843536,3.769230769230769,-0.03377143686152864,0.8,0.2682459513747883,4.0,1394.5229724983867,0.0,0.0,1395.0514583655697,0.0,2.611871236950352,2.0,450.0,2.746401358265294,4.380935685657675,1136.5833178770752,4.717882271016483,7.681990094832281,4.8963064450978155,0.0,1.0,0.4444444444444444,0.05555555555555555,0.0,1.0,0.18246983613200962,0.0,214.0,1.0,0.4999999999999999,0.0,10.40458961534299,5.075410008592926,0.020833333333333332,18.268898673634855,3.9083465103923296,0.0,0.05948878929091294,17.827185597299923,2.312213220210382,45.06,0.4999999999999999,4.926794171678617,1.8315569541565788,5.609775727230996,24.877940050300197,0.6964820608520543,0.0,25.49136955156505,4.26518599608614,0.45066405824843203,1.0,24.159005685204157,0.8940177540929314,0.36198654266798747,2.0,1.092837213590687,2.1983175916419055,0.1699803179541969,0.0,-0.3147659322527536,1.869124643507107,1.7993144804531624,14.0625,0.8639331863874149,0.22197353714551135,0.6770498425726501,1.5687205454903836,916.04,1.0,0.0,1.4086482450622206,921.8485451530532,0.0,6.074380165289257,-0.10465467754559092
"InChI=1S/C12H18N4O6S/c1-7(2)14(8(3)4)12-10(15(17)18)5-9(23(13,21)22)6-11(12)16(19)20/h5-8H,1-4H3,(H2,13,21,22)",0.0,0.28317139011183357,1880.1319894213875,4.988662131519274,-0.04664974806488785,1.0,1.0551593304526903,6.0,2746.410240810912,0.0,2.0,3009.9350699125976,6.0,5.452744338031478,4.0,1042.0,1.5999999999999996,6.35979097342112,2990.8050244709475,7.723249303604796,7.776645188958663,11.415695385090023,0.0,0.0,0.5,0.05555555555555555,3.114327349038794,1.0,0.1240028226427154,0.0,275.0,0.0,0.0,0.0,13.28987193659329,7.040631981235984,0.020833333333333332,35.214488456801604,5.8537512383893135,0.0,0.04070064266379122,34.94079543304833,3.3587761316983777,163.41999999999996,0.4999999999999999,7.023541580253528,2.53662684484055,5.6079315911044025,45.590453837642315,1.4655241255680735,0.0,48.37409020269323,5.754956118869354,0.8157556500809462,0.0,58.951263560354974,0.7719241126378867,0.3714625749645377,2.0,1.9502831850335918,4.684227849939759,0.3939649787107625,0.0,-0.0953986670603451,2.811378270234407,3.8819184596402447,21.043478260869566,1.5996918943171334,-0.031344768949720464,1.2066038495600124,3.126074797532752,1175.11,0.0,0.029444385555732224,3.33808405361331,1601.9538597380372,0.0,7.92,0.04480055611289334
"InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)",0.0,0.28857583749052296,1108.440788736191,4.266666666666667,-0.06546699706974887,0.8,0.5508638320899772,5.0,1537.6003230726478,0.0,0.0,1455.7507051007992,1.0,4.542561934253964,3.0,622.0,3.665453869767958,1.6509636244473134,1159.6172049898416,5.174911319690725,3.7113238799792843,6.1203262000729834,0.0,0.0,0.4444444444444444,0.06804138174397717,0.0,0.0,0.15017459504843456,0.0,248.0,0.0,1.0000000000000002,0.0,12.261845153202174,6.32492598105602,0.024056261216234408,34.04675111603316,5.795552221152477,0.0,0.04912629440409608,30.095287419255207,3.192946284973906,57.370000000000005,1.6509636244473134,6.033799495866909,1.7665163884715256,5.853800636117529,40.28803599945812,1.226046380072236,1.0,40.31444217222385,3.72033115148031,0.592036771709315,2.0,37.666187359055904,0.8473979042056712,0.47100088413046426,3.0,2.0274252781484994,2.9945706485641947,0.33039590635233645,0.4999999999999999,-0.45307769416315335,2.004261689548136,1.7747256777930123,16.055555555555557,1.0685504501429397,0.4072605344224163,1.7693777152753118,2.2348672171011175,1063.06,0.0,0.27283319268129963,2.8395085934406645,977.9776123036426,1.0,5.969821673525377,-0.19556557335412245
"InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3",2.0,0.0,1455.3139061005015,5.680473372781065,-0.016650409287704074,0.8333333333333334,0.0,6.0,1818.920433124163,0.0,1.0,1769.248435362432,0.0,2.23138047543485,4.0,666.0,4.346331856040646,0.33333333333333337,1576.5752478119964,3.5003095491673406,1.1369524238151438,3.8443572910867996,0.0,0.0,0.45454545454545453,0.08333333333333333,0.0,0.0,0.11785113019775793,0.0,293.0,0.0,0.0,0.0,14.263093401920514,11.313303218158907,0.027777777777777776,43.58261098671698,10.698633215303554,3.0,0.045360921162651446,40.31393845159494,8.201616272166047,110.96000000000001,5.626058485399171,5.312588045876427,6.327315281314207,5.4821352690717235,50.86997029415073,4.08583768891233,0.0,44.66619199054472,4.077010963349826,1.8550904480193642,2.0,42.08735236771336,0.6779742089082061,0.28809265156136726,4.0,3.6181241232827217,2.949423704224456,1.381131929528408,0.4999999999999999,-0.22430630114478603,5.3378893297004275,1.7196893213505842,16.055555555555557,1.1450113624188638,0.170600738142714,2.4630557569965728,5.169910274849856,1063.06,0.0,0.3354101966249685,1.3350249857605,1331.4410098750147,1.0,8.226843100189036,-0.11166963781435844
"InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3",0.0,0.14333954110613356,1327.8505913061526,2.962962962962963,0.46822331818186064,0.8,0.5240343003282566,0.0,1851.358453043655,0.0,6.0,1934.2422208886724,2.0,3.4285491324731425,0.0,571.0,2.1349419980090985,2.672696154421018,1607.2273099591068,5.6894520495035,3.5327755290014435,8.391920780692647,0.0,1.0,0.4444444444444444,0.14742299377861723,0.25,3.0,0.24738660867472573,0.0,253.0,0.0,0.0,0.0,11.218235138049923,6.389832131888479,0.11324241250346471,20.988859276187814,5.092232191776486,5.0,0.07740756788169459,21.492185219250036,3.5345844302744522,56.22,6.083643418932058,6.4632951760693205,2.59498996171599,5.90705012653918,31.34611176100975,1.7467705836518044,0.0,34.98355477081508,5.352001266509022,0.7511660240968886,0.0,33.50757329951637,0.7541137847902,0.519811287560454,0.0,1.2575443020916084,4.0539534172478096,0.49765293104553043,0.0,-0.517467564330084,1.7535399207432776,2.16875636231562,14.409972299168976,1.5694950297417856,0.6476111659006015,0.6554303815781076,2.042761562032481,1215.06,3.0,0.0,1.367796314454332,1142.334043243149,0.0,5.969821673525377,-0.7099787696140236
"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",0.0,0.05773502691896257,1111.7858162293699,5.479191438763377,0.21808032572931477,0.8,0.16666666666666666,2.0,1464.8646155908357,2.0,0.0,1459.2762229070424,0.0,3.016129598596381,7.0,720.0,3.2536689008692194,2.94168275343288,1386.632531696289,4.767430034616181,5.539547180954268,5.526023377474176,0.0,0.0,0.4444444444444444,0.06804138174397717,0.0,0.0,0.1554376142423653,0.4999999999999999,266.0,0.0,0.0,0.0,13.754471821035317,8.897176454989255,0.014433756729740642,33.821534547910865,7.169552628564478,2.0,0.02865964657296187,33.85170624972539,4.559747055693301,94.31000000000002,0.646330407009565,5.508293618290443,3.3841277132028527,3.080865367100877,43.46975182571673,1.5426493418285185,0.0,41.40709807501206,4.746840755762011,0.9867972970552269,3.0,41.763792671784636,0.8644175732079853,0.5435466167993226,1.0,1.907119660492168,3.0918732438108254,0.5171777661092408,1.5000000000000004,-0.4590606332299071,2.6658185451935994,2.042442490514761,17.05263157894737,1.2611263274360778,0.41391477497790874,1.441085163232106,2.3720927533321907,1258.07,0.0,0.11180339887498948,1.9195759751233812,1001.2943397816159,1.0,7.695266272189349,-0.3624328941958255
"InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3",3.0,0.0,1428.5269025597447,9.679012345679013,-0.0012892507988776663,1.0,0.0,0.0,1628.0031075994707,0.0,6.0,1614.371693968962,1.0,1.4356601717798214,6.0,616.0,5.550887108176393,0.0,1500.9146221821902,2.030330085889911,0.0,1.888325214724777,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,236.0,0.0,0.0,0.0,14.117599990531584,10.459379676668913,0.0,41.80814195117603,10.168428391308641,9.0,0.0,41.09945079539477,8.57577015994728,102.78,8.99300875638503,4.151650429449553,7.204565810360486,0.0,53.798331952459854,5.499002519872077,0.0,38.76086164086864,2.780330085889911,4.756691425197643,0.0,38.76086164086865,0.8945208925053496,0.16132779831320684,0.0,4.359286452893224,1.8106601717798216,2.577903869453116,0.0,-0.12348982280361535,6.616268566777369,1.4678300858899107,17.0,0.6401650429449554,0.11270482701072583,2.46598480958036,6.422122950876966,1577.05,0.0,0.5033670414105182,0.9267766952966369,1351.5676102120015,1.0,11.11111111111111,-0.0732213258208299
"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",0.0,0.24811578274888235,2159.9052250137634,4.54320987654321,-0.34772894567381024,0.8333333333333334,1.3893370244714562,7.0,3226.0017400306856,1.0,0.0,3387.333701473267,1.0,7.095643816969703,1.0,1575.0,0.0,8.220025505623914,3186.352644281251,9.994561449298125,0.0,15.372607703404293,0.07856742013183861,0.0,0.45454545454545453,0.28040037356825265,0.0,0.0,0.5835556890660563,0.0,455.0,0.0,0.0,0.025,13.884623530167461,7.526695834255858,0.08194483930117698,58.780307929050345,6.193331822151015,0.0,0.15963528465531768,41.481111775964045,4.180527923659717,101.69,0.7211247851537042,9.215337380409997,2.9702576895032724,7.675342793091558,77.25933618563194,1.7860565744940107,2.0,77.97275255240142,7.243518192351487,0.9708821194781568,0.0,86.08711514097806,0.8877206245432977,0.9315728144044284,2.0,2.093979011666716,5.928336596161999,0.5547966438426531,0.0,-0.36767276376880814,2.8925996451051095,3.5838688570779356,22.290809327846365,2.628525082781942,-0.11186635600745,1.1808481379074167,3.3925238622558416,311.14,0.0,0.036908499941203196,4.2318813044307015,1774.8295204597625,0.0,7.787993510005409,0.18681628001110995
"InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H",0.0,0.2743949086941701,2128.53693458757,3.1911357340720223,-0.03574478595517485,1.0,0.8149381276497855,12.0,3058.8137239920206,0.0,0.0,3100.127651837838,2.0,4.733450305770038,0.0,672.0,0.0,4.862918303227999,2486.3888874915915,6.606383414436574,0.0,9.335327099101683,0.0,0.0,0.5,0.1388888888888889,0.4999999999999999,0.0,0.3194444444444444,0.0,294.0,0.0,0.0,0.0,12.428161933538314,6.8555324355065475,0.048611111111111105,57.528490740927026,5.790759751733632,0.0,0.1321148949784347,36.25945187016285,4.14159057236071,42.52,4.678530969579589,7.051292168282394,2.6183005498018908,12.878422397141847,54.39614287778788,1.8676022515739872,4.0,71.54358523903171,5.192059438606398,1.040441373573484,0.0,63.21276288587334,0.6088707970284867,0.26904073845771476,6.0,2.1748398255145447,4.000219304271892,0.45304961027169655,0.0,-0.05882520068738675,2.496681147928108,2.62926659151651,15.39,1.2167413127048636,-0.010573090176077831,1.0972242814894715,3.3323831436311733,334.07,0.0,0.025499585890087693,2.168654215799484,1811.2579207676313,0.0,5.78,-0.05237579587738962
"InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H",0.0,0.06842618854950361,1156.4535840311285,2.4,-0.001367951250270779,1.0,0.24719387459906544,5.0,1686.0905277927243,2.0,0.0,1510.2277628187255,0.0,3.244014681095103,0.0,555.0,0.0,5.6762400186093895,1322.9496557777102,5.926095203375403,0.0,8.071565525636975,0.20118446353109126,0.0,0.5,0.4931208510193021,0.0,0.0,0.7892461777794977,0.0,246.0,0.0,0.0,0.0625,8.906390468394267,5.066785325922477,0.10391624486640275,23.27298695172015,3.6948216922451977,0.0,0.11797217029838723,22.990483931121904,2.584699289967147,54.28,4.878761561255453,6.663069269920996,1.8604068932571594,12.28399381509815,38.531759909096785,1.108417992750348,0.0,31.652328064485236,6.063776153466018,0.5929501554221385,2.0,31.01230836576171,0.8173295784301534,0.5879751326557264,5.0,0.8626088428097878,4.6636942745622285,0.33135424592291896,0.4999999999999999,-0.4761693545280329,1.2380960003797523,3.0883527038121525,13.005,2.1649647433414843,0.28387331254160353,0.44777821553982317,1.3177660662667081,370.06,0.0,0.011904761904761904,1.9486884049837436,956.3034915667114,0.0,4.835555555555556,-0.08331551674975611
"InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H",0.0,0.05099917178017538,1528.0238161342502,3.995837669094693,-0.04466634203474395,0.8333333333333334,0.348461712529338,12.0,2084.943849383286,0.0,0.0,1904.1429808481143,2.0,3.2275201058621517,0.0,638.0,0.0,1.3218021521667296,1502.9325420482487,4.296518500116031,0.0,5.413105121061034,0.0,0.0,0.45454545454545453,0.16666666666666666,0.4999999999999999,0.0,0.2672588984322123,0.0,310.0,0.0,1.0000000000000002,0.0,10.723323924326065,6.036278694028365,0.05555555555555555,41.87705996077041,4.704025051825216,0.0,0.09133403305225918,32.574616815518496,2.940591169733837,51.75000000000001,7.817780798032604,6.071230062739021,1.750276778130367,11.187684914375033,43.800305163696976,1.243654721058734,2.0,42.80714314728994,4.485477066676987,0.6395023176401701,1.0,32.56590864099334,0.8533492891471752,0.2960576883708265,8.0,1.0478291501902863,3.6069796497013837,0.26080241802656684,0.0,-0.1827418893098905,1.0452969842281787,2.2110406748722595,14.409972299168976,1.2294957522071321,0.09601947377762418,0.7426423630427403,1.1461658380765007,423.06,0.0,0.020820324694329484,1.9762887973709136,1345.6479006612337,0.0,5.969821673525377,-0.020087204734460122
"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2",0.0,2.7082927561942567,3243.249106694336,0.855424370683894,0.08286168950297097,0.5,2.4136035404817178,4.0,5806.57127648145,0.0,2.0,5480.299560036379,0.0,9.02845054130892,0.0,448.0,0.0,7.383136998085741,3404.016596792969,16.58347058307153,0.0,27.891132663634654,0.2797518836629299,0.0,0.3333333333333333,0.9700988620283106,0.0,0.0,2.7480803129618,0.0,198.0,0.0,0.0,0.23005150693034387,13.474568910490396,8.0455271072004,0.8453323086486058,64.27769944709269,8.90141984686129,1.0,2.5404911580245586,32.71062383662857,9.415855929642321,0.0,1.8898815748423097,9.636461938971737,7.614273221600737,7.770719946840625,74.03773885998211,5.890813773678742,6.0,139.92960342257967,8.214603590990428,4.160535218497179,0.0,113.31543830707486,0.6470977665581078,0.2541313537703062,0.0,9.484320913494612,6.568342850689462,2.561723420948729,0.0,-0.003573489564583806,16.904913781389222,4.790246964904892,11.795918367346939,3.1646657062412467,-0.10381568647890663,2.7568840618390715,28.079026368796377,535.06,2.0,0.32437770339127997,2.686467025586168,2413.4264343657237,0.0,2.861275476660092,-0.1275130473555889
"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",0.0,2.772442786104215,3334.7444503974625,0.7977839335180056,0.07784578771952899,0.5,2.50705702685973,2.0,5913.23275127051,0.0,4.0,5680.67477135864,0.0,9.522866926676237,0.0,520.0,0.0,12.94860914777125,3583.4648811289044,17.321675788640125,0.0,29.22573590143225,0.31903559372884915,0.0,0.3333333333333333,1.5347301472326658,0.0,0.0,3.691017211707322,0.0,228.0,0.0,0.0,0.2754124280929953,13.882817200954259,8.51693162799143,1.2199748946718965,66.05216848263363,9.581833664301062,1.0,3.187104446974246,35.3748077908937,10.079710540163225,12.53,0.0,10.329179141301417,8.343700423204478,4.000000000000001,76.70192281424724,6.724814307837371,6.0,143.92587935397736,8.918762808223704,5.055746046729314,1.0,115.97962226133998,0.7994518686219015,0.4194590394165595,0.0,9.887986820367448,7.420022982648195,3.3840760220742636,0.0,-0.07464688529544537,17.657376228903463,5.761983705586263,11.637051039697543,4.070862608096885,-0.10036931919972891,2.914018902102749,29.606019385891404,619.07,2.0,0.32437770339127997,2.8974647462046517,2440.6301700258796,0.0,2.68698347107438,-0.0783612916639707
"InChI=1S/C12H8Cl6O/c13-8-9(14)3-1-4-5(2(3)7-6(1)19-7)11(9,16)12(17,18)10(4,8)15/h1-8H",0.0,3.654042760989431,3702.0287720703136,0.5564545344765125,0.004875540093097867,0.5,2.9595129201944688,0.0,7049.889262820313,0.0,4.0,6667.247146169922,0.0,10.998169298438645,0.0,487.0,0.0,15.107395387909728,3439.91677945801,21.58132370301332,0.0,39.31194924742778,0.3327310608752425,0.0,0.3333333333333333,1.8192695866168314,0.0,0.0,5.068305523766189,0.0,218.0,0.0,0.0,0.29952456190605536,13.830410958146963,8.820834078708947,1.6061552420330865,66.05216848263363,10.592992937274007,0.0,4.936659535274015,36.3748077908937,11.87987641842473,12.53,0.0,11.30445508783181,10.737750280252923,0.0,83.65369345368538,9.606164279460064,6.0,157.73296191172977,10.49029079945232,8.118586355598563,1.0,121.16702615678685,0.7237138869573252,0.44849808037048156,0.0,12.545094355305467,9.641769932092384,6.1751166382910085,0.0,-0.07445233947311732,24.64528488642504,8.337067247811897,10.6875,6.495939382862245,-0.09090238682717416,3.4985432191367933,45.2098962390851,682.07,0.0,0.43152823105739646,3.2405946385234925,2594.734973642579,0.0,2.166597251145356,-0.08343344972375495
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,0.0,0.027777777777777776,944.6165149273686,2.479338842975207,-1.727657031997229e-05,0.75,0.08333333333333333,10.0,1209.328512049622,0.0,0.0,1067.8120627906499,0.0,1.2919737681478412,0.0,246.0,0.0,1.6509636244473134,752.1919339196781,1.996030159476016,0.0,2.6335259584523567,0.0,0.0,0.42857142857142855,0.1853954059492991,0.0,0.0,0.19037142086468112,0.0,153.0,0.0,0.0,0.0,7.830045841734314,4.548997517082719,0.05985279273275698,20.71294990784878,3.3128085327811765,0.0,0.06142343578381409,15.951770639438095,2.1668370189720343,0.0,12.584503836583618,4.293453320333735,1.4889334826297418,11.650718269122002,21.90354127887619,0.9848321648420293,1.0,19.90354127887619,3.5147530689307005,0.4440897513371534,0.0,15.90354127887619,0.7264234535806724,0.025339658454495467,9.0,0.5820543870642514,2.7821064096183825,0.2332931977738829,0.0,-0.008230459648673973,0.7479865593974574,1.4411716872120754,9.551020408163266,0.9340317135270714,-0.004121129345095933,0.35564890317128023,0.8316228641221929,373.01,0.0,0.0,0.6220084679281462,839.405386662781,0.0,4.481481481481482,-0.0003008128843634485
"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3",0.0,0.09510623705347145,1439.3289484201966,2.6592797783933517,0.16713479235638948,1.0,0.5087141249717989,7.0,2083.603219734131,2.0,0.0,1987.907267594696,2.0,4.36548775311339,1.0,559.0,1.8952103544344798,3.7892914162759945,1607.662611030761,7.373284443507911,2.28830491133099,9.299102600564229,0.06804138174397717,0.0,0.5,0.3595617594742968,0.25,1.0,0.7731251720467717,0.0,232.0,0.0,0.8164965809277259,0.02282177322938192,10.956253162891963,5.800184625832899,0.09009897779017378,36.10928722359688,4.820225481042946,0.0,0.16149375410926656,24.730454986947784,3.041116093437835,46.61,1.793893175846222,6.688979604237926,2.1101200144642167,8.266370546195823,41.068850092564766,1.1512364239397865,2.0,42.23510712020817,5.677588359344534,0.6870516797333435,1.0,46.59675506403027,0.8560490773973936,0.5117895984233916,3.0,1.5078521016394917,3.714523474199826,0.30058146823874016,0.0,-0.33924298229194877,2.039494128354531,2.57059951531677,14.409972299168976,1.2852085370091317,0.20527824609932596,1.0144894529904844,2.046702497405385,478.06,2.0,0.05892556509887897,2.0600828317908557,1218.9014351127473,0.0,5.174791914387634,-0.17945624514604225
"InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3",0.0,0.1293804725371358,1384.3541909952753,3.621301775147929,-0.009291786537653557,1.0,0.7869576597440838,7.0,1934.1805441419858,2.0,0.0,1987.7667658039911,1.0,4.44852195922608,1.0,797.0,0.7835018713615878,3.925136389583283,1575.9631708297998,6.052441652862618,1.2208983548264674,7.992075201164538,0.0,1.0,0.5,0.1388888888888889,0.0,1.0,0.2722490252311451,0.33333333333333337,317.0,0.0,0.0,0.0,10.957213665467272,5.853472389147464,0.04221153450751842,34.07349226434712,4.265234723182189,0.0,0.06300414377121569,26.22010791832484,2.971565051861734,44.7,3.925136389583283,7.1884408768961965,1.8283012118317354,8.69380883871129,43.536220003402775,1.0859935216119785,1.0,49.00001386180168,5.395460527173515,0.5674124265744159,0.0,40.57718103427533,0.8652008359370351,0.5730043072146409,4.0,1.2050262542846784,4.076285788045005,0.3378520165291474,0.0,-0.27673160868663293,1.372320299365211,2.6772974723284135,16.3718820861678,2.026896577060495,-0.0896337953443353,0.6015582595699127,1.4274137911983433,520.08,3.0,0.01349873117890097,2.3646792473628837,1182.238230568313,0.0,6.40582726326743,0.10445973913672267
"InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3",0.0,0.5115888461007848,1662.3394295437015,1.5993336109954186,0.17317241763240968,0.75,1.0921953326896299,6.0,2409.3855836942157,2.0,1.0,2202.0180449888303,2.0,5.827147990109481,2.0,542.0,1.8495793836651164,3.7892914162759945,1665.0697546547844,9.25837023516247,2.5864092898589326,13.127694376429822,0.48793892805991623,0.0,0.42857142857142855,1.0342818727269745,0.25,1.0,2.476262469860015,0.0,226.0,0.0,0.0,0.42569841413618026,11.470654603238474,6.4021196914969085,0.48194339410422055,35.334818188055934,6.287224516167002,1.0,0.9512982850234023,25.066271032682657,4.515341025472265,37.38,1.793893175846222,7.661345655111416,3.024157265407623,8.435667085105225,41.24291743887251,1.747814334277164,2.0,42.95891199498023,6.224518297748799,1.0512641780786103,0.0,43.43429719945214,0.8027550315401109,0.3445476373662939,3.0,3.1774892609507037,4.309476047291788,0.5413238514160601,0.0,-0.1634171427790259,3.8619947387252,2.951371350365994,13.005,1.5762320149480555,0.13392992972107814,1.7335723410974273,4.300589556146193,655.05,2.0,0.17677669529663687,2.4430623411846186,1334.728767621765,0.0,3.764705882352941,-0.2336974370246196
"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",0.0,0.04303314829119352,1292.1923839843143,2.204152249134948,0.05412388045505758,1.0,0.16666666666666666,11.0,1841.3417128501587,0.0,0.0,1757.2009666549081,0.0,2.4974431949644007,0.0,413.0,0.0,5.536519614357362,1222.0794913303214,3.830498982810994,0.0,5.90788043744999,0.0,0.0,0.5,0.1916383190435099,0.0,0.0,0.48566769348150685,0.0,226.0,0.0,0.0,0.0,8.64336601820659,5.077981877304381,0.06424995304166639,17.079940903829442,3.8926471920487877,0.0,0.11433992932614884,18.664727732721786,2.660893248820418,64.4,6.713039994956551,6.015081285169446,1.8564545760574542,16.78305632038094,27.32945546544357,1.3780126430052357,0.0,26.495637398624016,5.098536104099008,0.7444517296083546,0.0,19.384688335274742,0.9943516471386341,0.10733914347072089,7.0,0.835825821662817,4.596687376388018,0.43099495507424845,0.0,-0.0393045670033654,1.0633356314884823,3.1448472999649653,11.11111111111111,2.186305283910648,-0.011699334069675554,0.48821620127012244,1.3382581006480077,601.03,0.0,0.0,1.2440169358562925,1091.023412450226,0.0,4.349112426035503,-0.04031983640724594
"InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2",0.0,0.12499661761717168,1921.5074301765978,3.122448979591837,-0.008472825328615798,0.8,0.26011002862997024,5.0,2784.2712225876767,0.0,2.0,2608.622787320649,0.0,3.4878759305006124,2.0,753.0,0.0,2.1822472719434427,2516.177450550186,6.458349358432046,0.0,8.328502349825351,0.24639963991337221,0.0,0.4444444444444444,0.4032598757234909,0.0,0.0,0.5112495302874965,0.4999999999999999,301.0,0.0,0.0,0.08873980479887617,13.567058885840432,7.821246676714451,0.2319950739716987,80.53840054638334,6.962526532010402,3.0,0.2880279636318371,33.41129066146462,4.533549224793543,37.19,7.635630663977694,7.278039000930953,3.7795069734809914,10.895101734370117,53.825489723846545,2.441207925021805,2.0,54.155877550645975,6.47003519515597,1.611814805175931,1.0,63.4704244357487,0.8092400795835635,0.43553199708458157,5.0,2.168835874053711,4.4084846933179636,0.8106980225406734,0.0,-0.21172565638992974,3.718041674097282,3.2656507429059776,14.917355371900827,2.0728720771773608,-0.055881350366184517,1.444810445350297,4.43838057529176,776.07,0.0,0.051031036307982884,1.7448172022036874,1614.33812786092,0.0,6.01171875,0.06670570180648967
"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)",0.0,0.07522268271387492,1622.1938706766775,4.05,0.21503446413495153,1.0,0.37306547059412887,6.0,2274.9099974402634,1.0,1.0,2192.8597662577426,2.0,3.6513656120818787,3.0,915.0,1.0636591793889978,6.058242879937551,2039.7560948485948,6.791938790956535,2.9756477961303633,8.593889842620685,0.07856742013183861,1.0,0.5,0.3158980643329573,0.6962383250419169,2.0,0.6031526844078533,0.0,333.0,1.0,0.0,0.035355339059327376,12.889645658927975,6.922120686046801,0.08827911373504307,39.82924782614984,5.621234400196489,1.0,0.14513546719003254,28.22927267571745,3.122008604572663,73.21000000000001,1.9827032282500943,6.916881831165772,2.3952081313680917,9.8498086336184,44.623534721853645,1.288450618158731,2.0,44.51264548127517,6.491012114673594,0.8225356614055617,0.0,56.170763350570134,0.7509114864510347,0.5749435422221457,3.0,1.2720515434556652,4.125626775063223,0.3644926519851803,0.0,-0.41425009188799855,1.869742412740625,3.0722899382164215,17.355371900826448,1.6527299485145646,0.3998557104784038,0.9957535139812579,1.9239357041699883,805.08,3.0,0.0,2.063313711440128,1388.9294008358822,0.0,7.05078125,-0.4413760876765806
"InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3",0.0,0.11404922303811114,1382.4647429604427,5.5,-0.04415474777883925,0.8,0.8514556267489864,5.0,1943.6476891798359,1.0,0.0,2152.312354821473,4.0,4.830078316948373,5.0,1078.0,3.2585725356050026,4.130851920890754,2137.9675830319834,6.5109243736071925,3.9142451468674544,10.340686073801114,0.0,0.0,0.4444444444444444,0.05555555555555555,1.4422495703074083,1.0,0.1240028226427154,0.0,309.0,0.0,0.0,0.0,12.384548249321902,6.419433478890023,0.020833333333333332,31.68394946312117,4.8463661888895775,2.0,0.03836751638541404,27.79011138874416,2.9491272580858165,94.88,1.88988157484231,6.88235881785788,2.044987171331564,8.590878096855146,44.45824919675911,1.4378588587817525,0.0,45.19686255420795,5.426032825096377,0.7036171267401222,0.0,52.21691057437837,0.9173965211186356,0.46874247683775727,2.0,1.259005601463131,4.897626806242694,0.34757519670571274,0.0,-0.21398893347988213,1.681158974098192,3.6164950740811252,21.043478260869566,1.9422100055615001,0.03933313688157693,0.8388137952700502,2.124162596449195,863.1,1.0,0.01349873117890097,3.135221232966062,1184.1060246398274,0.0,8.392733564013842,0.09124567512967229
"InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)",0.0,0.46500774975156867,1404.5386791157223,2.88,-0.1856094079629325,1.0,1.093843673712341,3.0,2047.3764452816156,4.0,0.0,1982.9547745216064,2.0,5.187258958490893,3.0,661.0,1.2916190282519484,5.957237662136894,1575.2365398614502,6.93711339276468,5.0335516437450245,8.523431273533948,0.08333333333333333,1.0,0.5,0.3462250448649376,0.6506976368304991,0.0,0.5578097592206279,1.1447142425533319,251.0,1.0,0.0,0.02795084971874737,10.967538444186106,5.959591845446485,0.09099116594760634,22.40334801045228,4.952335465125714,0.0,0.12891512694756935,21.99336753048037,3.45281784092549,91.12,2.381101577952299,7.139690428522078,1.8150746947384595,5.428034684185242,34.17982426390574,1.0714910772813138,0.0,36.92752150499109,5.304951227651428,0.5906780994854671,0.0,32.09338636586564,0.8048249302764714,0.5394137333479515,3.0,2.3548179765228525,3.8915385148503496,0.3302294380631308,0.0,-0.2841585945055197,2.1337778078217555,2.536468462473809,15.39,1.7744805266340724,0.011766811302222051,1.0497783282795494,1.987419072068204,883.06,3.0,0.07216878364870323,1.957730894130941,1185.6287494939575,0.0,5.78,0.045633453797123205
"InChI=1S/C13H16F3N3O4/c1-7(2)17(8(3)4)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-8H,1-4H3",0.0,0.25380347163184797,1451.7332613671886,4.988662131519274,-0.02738829411944554,1.0,1.0551593304526903,5.0,2089.8670180253916,0.0,2.0,2355.828663265626,4.0,5.4527443380314775,5.0,1042.0,1.5999999999999996,6.35979097342112,2339.4502776601553,7.7232493036047964,7.776645188958663,11.415695385090023,0.0,0.0,0.5,0.05555555555555555,1.4422495703074083,1.0,0.1240028226427154,0.0,275.0,0.0,0.0,0.0,12.917928444141513,6.698563240736078,0.020833333333333332,31.68394946312117,5.469849380526,0.0,0.03836751638541404,27.79011138874416,3.1612826522894,94.88,0.4999999999999999,7.023541580253528,2.4234222503828553,5.6079315911044025,45.79061306312,1.3601850822351442,0.0,46.864498687847046,5.754956118869354,0.7298613005413982,0.0,55.21691057437835,0.8385578813887513,0.4631556629463648,2.0,1.7822057693303466,4.684227849939759,0.3318438862172707,0.0,-0.1962474335881288,2.6648452046037843,3.8819184596402456,21.043478260869566,1.5996918943171337,0.007872132921279428,1.0679437751393759,2.9282481545027337,1015.1,0.0,0.01349873117890097,3.33808405361331,1227.885049777344,0.0,7.92,0.08996415257909202
"InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3",0.0,0.14286008607665351,1493.890254429167,5.25,0.04560721042032739,0.8,0.8708921906015188,5.0,2124.9484772322844,0.0,2.0,2477.9898595115974,4.0,4.87739819082045,5.0,1180.0,3.3416253097913438,6.083643418932058,2483.8168228703007,8.20627730959665,1.8851683592050574,12.307672011862298,0.0,0.0,0.4444444444444444,0.045360921162651446,1.4422495703074083,1.0,0.1466088018758158,0.0,322.0,0.0,0.0,0.0,13.09165503050845,7.13075834429521,0.018042195912175808,33.043929764397646,5.053168641512473,4.0,0.04364391053655092,28.95629332192461,3.281217338365202,120.89999999999998,3.5814653287739824,7.308471193205962,2.404790586128807,7.8994991991826815,45.79061306312,1.593601628625175,0.0,50.05538865502575,6.414285084945738,0.9375873338119496,0.0,63.38394366067188,0.874592975839925,0.491315126888611,1.0,1.2987680352604856,4.95415567445117,0.42586881878585164,0.0,-0.18848963779895397,1.8911053062408767,4.005218445008242,22.041666666666668,2.0367846613304446,0.03228833926068729,0.6411700062348278,2.3833918724273313,1129.11,0.0,0.01349873117890097,2.867964942755582,1269.354740419418,0.0,9.08734693877551,-0.011773147839746985
"InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3",0.0,0.02464717596168727,884.1936010561482,5.680473372781065,0.10186568180905106,0.8571428571428571,0.23570226039551587,3.0,1082.7535562983796,3.0,2.0,1072.1194329009174,2.0,2.0404401145198805,4.0,721.0,2.8336452814559365,2.406851949670727,891.7668073768417,2.588748016411186,1.2986716619003955,3.034738481060579,0.0,0.0,0.46153846153846156,0.08333333333333333,0.14285714285714285,0.0,0.09622504486493763,0.0,336.0,0.0,1.0690449676496974,0.0,10.64068468967048,5.98922483710536,0.02151657414559676,21.457856443440264,3.7039528175771568,4.0,0.02151657414559676,20.324915729156274,2.0828826266270477,64.96000000000001,4.989044534088142,5.452010963349826,1.1821517048864951,9.079206859772171,26.040035733418613,0.7487600277677555,0.0,27.760206831819765,3.806654384417566,0.3829648411028003,2.0,23.92984094437419,0.9140834742641452,0.642045899961259,3.0,0.4303901792809889,2.8509595620487254,0.19477005703609857,0.14285714285714285,-0.39591066711214884,0.45142028477249474,1.7979084523802826,16.055555555555557,1.2713132586307094,0.06194988848217424,0.23121638910345693,0.4583333245506408,919.05,2.0,0.0,0.804737854124365,817.4985608080731,0.0,8.991735537190083,0.01421705885837277
"InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)",1.0,0.10206207261596577,1150.3651327080843,5.479191438763377,-0.0648840092663189,1.0,0.11785113019775793,5.0,1488.3066227333156,0.0,1.0,1451.59199246965,1.0,2.8668544109080294,5.0,738.0,4.245054425656006,1.8948485120271366,1271.8765758892364,5.264364996471087,4.969093149611075,5.4061902923868415,0.0,0.0,0.5,0.06804138174397717,0.0,0.0,0.1642664266089148,0.0,289.0,0.0,1.0000000000000002,0.0,13.137153655942257,7.876005876921124,0.024056261216234408,33.461554246634385,5.693944595097848,1.0,0.06333997128215371,32.48308718892308,3.676341554209755,82.67,1.9309787692112594,5.516014750666065,2.594097129374206,6.114009681072287,39.38852097318134,1.218402404711165,0.0,42.22474538836976,4.935802207427594,0.8126289490789286,2.0,36.97529792961296,0.8975472748170632,0.4440132966989362,3.0,1.4896966056212828,2.750292013166669,0.38516004998562664,0.4999999999999999,-0.4406932833768885,2.05764978465582,2.0551987039769686,17.05263157894737,1.0661269454249198,0.4054209461610888,0.8912861780989387,1.7320901620324562,1339.06,0.0,0.022833192681299627,1.941518058054614,1049.5080953525617,1.0,7.695266272189349,-0.17602030503274793
"InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2",0.0,0.39852081417992646,2166.5852665847165,3.347107438016529,-0.021703069782954984,1.0,0.8586007344791717,10.0,3092.421497009948,0.0,1.0,3270.967081916624,0.0,5.350113635496128,0.0,860.0,0.0,16.133245285901342,2545.821106865387,7.32470661487451,0.0,11.309004178194407,0.0,0.0,0.5,0.09072184232530289,0.16666666666666669,0.0,0.42703739921117,0.0,286.0,2.0,0.0,0.0,14.559595024731808,7.710701172148804,0.036084391824351615,68.82663751817458,6.524216655238898,1.0,0.1644005120209347,34.3748077908937,5.063169629610221,40.46,0.5952753944880748,8.323129836170237,3.1959947796048556,10.9242366408113,57.749615581787396,2.0938394635463493,6.0,88.60730060488822,5.849931606599703,1.2094475710037744,0.0,76.03957537174689,0.9129247884865275,0.2917750697037034,2.0,2.8704164415189006,4.4826565688976965,0.6298481854604793,0.0,-0.04734818796219191,3.5409475771474033,2.8914330794934715,17.355371900826448,1.6374147839534243,-0.054292560083140824,1.2267071196365238,4.780598401342204,364.08,0.0,0.0,1.9847749274774735,1835.4645817771911,0.0,6.629935720844812,-0.03224435346330072
"InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3",0.0,0.07006733235553532,1452.680242155916,4.5,0.0004371609982863518,1.0,0.1642664266089148,8.0,1912.169878935417,2.0,1.0,1894.712746986321,0.0,2.16528456340684,0.0,720.0,1.3578822425958075,4.130851920890754,1612.595180742771,3.5483598442704203,1.0827448965556543,4.659501429542532,0.0,1.0,0.5,0.17010345435994295,0.0,0.0,0.24753525720257685,0.19999999999999996,300.0,0.0,0.0,0.0,11.819020985033074,6.403878061326328,0.048901460966232074,35.92032945379147,4.726409636638402,1.0,0.08415081239027296,25.28764065261671,3.085682188589099,33.95,8.054718021355574,6.123647452734607,2.223989620730537,13.634353338612259,34.97008420078716,1.3208121694987855,2.0,37.253946817357814,5.117628750224852,0.7930597523301836,1.0,41.837749014068166,0.6785335039516414,0.2632890700303914,7.0,1.04687246269151,3.8418224738006286,0.3298672414472281,0.0,-0.07651974745052514,1.464758997813804,2.4967777595570095,15.39,1.3713730015944208,-0.047146359654320125,0.6217225095322785,1.5718251878492762,682.05,1.0,0.0,1.0312509703768813,1278.5595156577233,0.0,7.695266272189349,-0.045017694547421536
"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)",0.0,0.15293667078735845,1626.294039577027,2.2755555555555556,0.23459533677872949,0.75,0.5357200464974277,5.0,2453.956181908813,2.0,3.0,2632.538722233643,2.0,4.0581311781092415,1.0,600.0,1.4734231924041579,11.302637989639374,2124.4243406142577,6.790734390106959,2.216490764332221,10.917635459713138,0.0,0.0,0.42857142857142855,0.15647203227376255,0.944940787421155,1.0,0.4811906424232759,0.0,240.0,1.0,0.0,0.0,10.312502884068468,6.093369525183585,0.06924562516092604,23.185431546941967,4.933097909665087,2.0,0.16937876803496354,23.076606842464187,3.7059871915007974,57.61,3.4170296949658425,7.387788627361243,2.7350488295549704,15.299859058614281,36.09731683302375,2.129703328985335,0.0,40.65121570601303,6.4696508885337,1.3258727027218922,0.0,39.44922803856791,0.6644488174259379,0.46320090541209724,2.0,1.5329678528991375,5.6802039758240195,0.8088771249247092,0.0,-0.16265565743367777,2.1994099551758404,4.28028912360525,13.959183673469388,3.120589024139727,0.023732569899025543,0.7190797860375333,3.0973278011603878,747.05,3.0,0.0,1.7361868862951781,1321.656975308594,0.0,5.080078125,-0.30818632240750304
"InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2",0.0,0.0786107337752325,1438.7871536687242,4.5,-0.08667593162295521,0.8,0.1642664266089148,6.0,1890.2662689411923,3.0,1.0,1800.9732209126892,0.0,2.1652845634068405,2.0,721.0,1.908656112581946,3.147345190264945,1655.2011949399564,3.5138420474059955,0.7186082239261685,4.369965282112073,0.14433756729740646,0.0,0.4444444444444444,0.17010345435994295,0.0,0.0,0.2342920386527526,0.0,280.0,0.0,0.0,0.03849001794597505,11.810584816595794,6.592081350055815,0.05127281391382527,35.92032945379147,4.879598612042716,2.0,0.08415684547425471,25.39863489904355,3.2228949449501085,24.83,9.37767021591344,6.142649853965,2.3040451996127254,11.811418016211327,35.66188458996788,1.347787033038397,2.0,35.640954592015675,5.0363740857567105,0.8621764314929076,1.0,42.49338745454604,0.815861992273392,0.3751514400980375,6.0,1.1129055575936766,3.3944194787501885,0.4084856821636994,0.0,-0.22633085314648396,1.5569342414683893,2.4658124135344153,15.39,1.5208547070211245,0.01722066703843582,0.6247215761872206,1.6830294136821613,814.05,0.0,0.0,1.0312509703768815,1269.9957748876839,0.0,7.695266272189349,0.062353872195137536
"InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)",0.0,0.037267799624996496,1175.6658991103398,3.263267429760666,-0.03464608782297096,0.8,0.08333333333333333,9.0,1441.0772930220332,0.0,2.0,1378.850042523208,0.0,1.7572675992400846,1.0,539.0,1.4860046399306879,3.925136389583283,1154.0023966124727,2.839692724794334,1.7697645979915575,3.7236743628462707,0.0,0.0,0.4444444444444444,0.3061862178478973,0.0,0.0,0.5362103917973898,1.5000000000000004,271.0,0.0,0.0,0.0,9.850092637700392,5.987632778235041,0.12045029956978165,18.079940903829442,4.523097194462306,1.0,0.1741610293485335,19.99709159908268,2.6109079259110897,36.75,7.411270238835769,5.468314919158531,1.8042885796151316,11.451102795168794,25.077032502912115,1.1256937394510005,0.0,23.661819331804463,4.7456899212120565,0.5956538152386283,0.0,20.66181933180446,0.6967014954694412,0.18132419647500175,6.0,0.6698190667642474,3.5972816337745344,0.2846022093053553,0.0,-0.15161439528468545,0.8246903030775781,2.310224775430528,12.055401662049862,1.4255888292865961,0.1185330475637115,0.4813059447543133,0.9108656622768693,884.03,0.0,0.0,1.0302567583920095,1016.1759998476638,0.0,5.325443786982248,-0.03354772542321101
"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)",0.0,0.08450461759757866,1963.8651422582805,6.260869565217392,0.25590214921817284,0.8571428571428571,0.428855364161831,5.0,2734.5521956263788,2.0,0.0,2779.4581377385553,3.0,4.357706588550876,1.0,1753.0,1.4718667377837078,5.502706666063763,2637.5409887045844,7.589081490391576,4.031494097680429,9.99205539635042,0.0,4.0,0.46153846153846156,0.15137471507731048,1.4238139572284336,0.0,0.2540456157080503,3.6387220302065053,542.0,1.0,1.3547713154411867,0.0,14.198700567939717,7.374446766909927,0.04027777777777777,38.57446875807808,5.086998656701693,0.0,0.054081886390161774,39.384228640299035,3.2493966306584,159.74999999999997,3.965406456500188,8.523718965644138,2.1263721858135405,6.484206429514818,51.865858782870994,1.2579787594022227,0.0,56.32268121435457,7.239442767428189,0.594907260974012,2.0,61.384213194394924,0.8327783507303327,0.9695646405537705,4.0,1.1007854674005353,5.135940356059134,0.276526549979564,0.09090909090909091,-0.7884443680271185,1.4499890753531877,3.2626946967440427,22.290809327846365,1.8598980272283718,0.7550866974073711,0.6508813179224978,1.5029064857961627,1114.12,5.0,0.022807522979332223,2.5257115293866668,1705.689774242159,0.0,9.97229916897507,-0.6902296102197353
"InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3",0.0,0.20114325871823072,1389.088072817062,4.496326530612245,-0.058686276775407296,0.8,0.6360827634879543,7.0,1888.2798601410373,0.0,0.0,1726.969413597138,1.0,3.8197962246554242,4.0,802.0,2.9376667824360063,2.10257884474482,1628.8912104754038,4.629524768930443,3.0487964889276884,6.4743547253554405,0.14433756729740646,0.0,0.4444444444444444,0.16666666666666666,0.0,0.0,0.2492969859635601,0.4999999999999999,305.0,0.0,0.33333333333333337,0.0298142396999972,12.333482670782665,6.561934048749758,0.044991037094255185,30.34182888276011,5.850310328012264,0.0,0.05847118305560023,25.138936538014494,2.9537004256829085,54.260000000000005,4.353979233048783,6.754510037766619,1.7046056445994993,8.457636856135165,37.50215109688037,1.1010907447050342,1.0,35.774305081200104,4.782311186591656,0.5715054999481033,1.0,32.71279313894284,0.8032914193482695,0.48440676218867107,6.0,1.5595278130255024,3.6137065700921336,0.27966828296796964,0.0,-0.24974721966928065,1.517958719896399,2.354760404521867,16.3718820861678,1.4580423409087897,-0.06496280165187139,1.6853204776836093,1.635548248372846,989.06,1.0,0.25,2.3282407804324707,1217.2083219873202,0.0,6.84,0.11071302542249331
"InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)",0.0,0.06779722579370324,1970.4770299082857,6.8429752066115705,0.7766337709861485,1.0,0.34344336196330355,6.0,2688.942190764066,1.0,0.0,2713.6675320858694,2.0,3.778634293689958,3.0,1797.0,1.0962414462383143,4.0928895441030475,2614.5269648615495,6.917505747495051,2.713358533568853,8.649070653847017,0.0,4.0,0.5,0.15137471507731048,0.944940787421155,0.0,0.26485865837446043,3.6387220302065053,571.0,1.0,1.040041911525952,0.0,14.83855925887663,8.102533191546218,0.04027777777777777,45.51294963038592,5.461401090463992,2.0,0.051533227791935754,41.003907302604574,3.290534282710063,142.68,5.757779244560663,8.16700244930535,2.1524030666570435,7.113540590159644,52.37525236390071,1.3254179828769337,1.0,57.145049517187104,7.174092823690393,0.6779112530208617,2.0,58.168727984386734,0.8798465385725744,0.8942187850372358,4.0,0.9654689198968549,5.004031961214902,0.3502733237481161,0.09999999999999998,-0.6690011267347418,1.2748279855076017,3.3383963723672894,22.290809327846365,2.0041218787690194,0.5221304741790098,0.5959714327060068,1.3171245382338463,1199.12,4.0,0.022807522979332223,2.320593172169863,1733.8904044962178,0.0,10.51862673484295,-0.6903066763135148
"InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3",0.0,0.1475858555126527,1568.0327716575785,4.308390022675737,0.06648253468578416,0.8333333333333334,0.3938026764748812,6.0,2202.576686165314,1.0,0.0,2285.8232422311285,1.0,4.312663258385925,5.0,1075.0,3.3372860720309907,7.135937053093371,1905.1693081808512,7.0034252705570585,3.426952920483885,8.79353637680321,0.0,0.0,0.45454545454545453,0.11340230290662862,0.0,0.0,0.33574154832876973,0.0,385.0,0.0,0.7598356856515924,0.0,14.887784899180435,9.649376338747869,0.03681402029323013,45.36346192428858,7.673521783277377,2.0,0.07883340838507176,40.13502508783939,5.7369464369171705,95.89000000000001,2.6715334974120033,7.7152048594825855,4.120182644034004,8.54165965225813,55.06387046155135,1.9505458367241406,1.0,61.40951106084584,6.366724689773024,1.230354224220276,4.0,52.16411805814769,0.904776370081091,0.6900359861587263,3.0,2.4874009784172237,4.373406142685461,0.7277171645779357,1.853144011581398,-0.5079931174723475,3.546692529101646,3.2591711547644056,18.340264650283554,2.072378849816435,0.29560183858614286,1.4204100037119634,3.338017481798903,1059.08,3.0,0.11180339887498948,2.054252710538456,1349.9936325931903,1.0,7.7134986225895315,-0.1501849918474883
"InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3",0.0,0.11404922303811113,1482.5892508136526,5.25,-0.03507145029939702,0.8,0.8514556267489864,5.0,1981.2351700865443,0.0,3.0,2254.9340029830923,4.0,4.663411650281705,4.0,1212.0,1.8682170331506467,4.130851920890754,2305.025229612063,6.313470608546552,0.9775892010045747,10.093953086616812,0.0,0.0,0.4444444444444444,0.20693027063286606,1.4422495703074083,1.0,0.3096083303059018,0.0,344.0,0.0,0.0,0.0,12.876112080884624,7.437071569095065,0.13102660222888746,32.683949463121166,5.764474415236872,4.0,0.16192947052133683,29.79011138874416,3.4869867527003313,94.88,6.148746924524957,7.28762447236713,2.4287366497601877,12.14258011121018,44.45824919675911,1.758798319390011,0.0,46.363044487388386,5.726648413491701,1.1015548366842796,0.0,54.21691057437836,0.8779258809086484,0.4652219526140538,2.0,1.2143908611341845,5.149572275958659,0.591061428715868,0.0,-0.20479961013804174,1.6884307957539364,4.062519429734654,20.3136,2.3795345543278223,0.02241380155485493,0.7929379405019817,2.1969769385510602,1129.1,0.0,0.01349873117890097,2.93109708773413,1241.1434690921897,0.0,8.131482834185537,0.09369540056608301
"InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3",0.0,0.04488959454956774,1016.7729750096705,6.12,-0.5781718257300409,1.0,0.24800564528543081,4.0,1289.3686659258983,3.0,0.0,1331.4171818384743,3.0,2.35373112053565,5.0,891.0,2.4896399418442425,4.329638385866451,1196.665339844985,3.591643869021324,1.791328331925942,4.831671590361141,0.0,0.0,0.5,0.08333333333333333,0.5129927840030091,0.0,0.09622504486493763,0.0,354.0,0.0,2.3292121108850967,0.0,11.380211163101325,6.185887497332024,0.027777777777777776,24.646814213245676,3.647207745420639,3.0,0.027777777777777776,22.988827794193075,2.26876322408379,78.9,5.2962753235431395,5.976960920476983,1.4528390549247356,11.02350655629258,30.31223490081591,0.8171194256228622,0.0,32.20194981954009,4.669280785338819,0.38739160344890466,3.0,32.97765558838615,0.7521013652094419,0.8507660207707117,4.0,0.5711142625940433,3.2854414950970168,0.20424874535828913,0.6082201995573401,-0.5264256301175949,0.7326549566001633,1.8652042782361262,18.05,1.2510889222896175,0.11619556404736658,0.2865964657296188,0.738219647817531,916.06,3.0,0.0,1.0322451823617533,920.0751060106213,0.0,9.8496,0.20215557763726022
"InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3",0.0,0.12897349740926886,1628.1463776242988,4.25,0.018154934491413376,0.8,0.308925565098879,5.0,2244.9353302891845,0.0,3.0,2224.085022983277,0.0,3.22963534016874,2.0,790.0,2.0970751645868453,1.6509636244473134,2115.2047653513805,5.729100654870103,0.48274469230281497,7.157063886232136,0.14433756729740646,0.0,0.4444444444444444,0.17010345435994295,0.0,0.0,0.22113449066792581,0.4999999999999999,291.0,1.0,0.0,0.0298142396999972,12.771819690749519,7.308770975868827,0.045138112284023604,37.28030975506795,5.696002915019359,4.0,0.0771235287010099,26.426523223187463,3.814348549825905,48.19,9.838563493774137,6.657856259416124,2.8017510120742077,8.785382395312215,39.1880468244248,1.691923509501026,2.0,39.97331845837655,5.594137420263815,1.0827452116730452,0.0,51.330983557411635,0.7724230915868427,0.3111237498082027,5.0,1.5553535387555817,3.608435597286765,0.5377901901935186,0.0,-0.1508560388191766,2.443170351464783,2.5875615391058853,16.3718820861678,1.487202266105377,-0.003318366994240717,0.9013813778064922,2.7463847454749066,1064.06,0.0,0.05590169943749474,1.6489385281812878,1411.4594558407746,0.0,7.319857312722949,-0.013406082119920794
"InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)",0.0,0.2492603264469376,1571.0165998799396,3.3659605551497442,-0.01522238822088008,1.0,0.7341561266747818,6.0,2178.381695662884,1.0,5.0,2131.9342149149015,0.0,4.623566504436717,1.0,706.0,2.117109003228768,4.832409737652294,1527.480625029331,5.862007779271764,1.132160889204939,7.351634075534204,0.0,1.0,0.5,0.14394390320387399,0.14285714285714285,0.0,0.3453697606888873,0.0,306.0,2.0,0.0,0.0,12.29966206886723,7.146110993737106,0.10922168098165176,36.334818188055934,6.04443811463758,5.0,0.1984619804111293,24.90008909950221,4.62678166889556,52.82000000000001,6.932975959970572,7.305089839859233,2.782062204116979,8.69058556749936,38.85536588575801,1.8635541810892486,2.0,54.7178255720349,4.873659828220369,0.8988567896353972,0.0,35.388649181254586,0.9039882708042841,0.2540313897468938,2.0,2.4254189274411546,3.6601945452382014,0.38959394349494203,0.0,-0.08806612607394845,2.7662765772026763,2.2101938394585354,15.39,1.2503541145628003,-0.04354203416497976,1.1911261902237749,2.7925900168140885,1027.05,1.0,0.125,1.7939791095151343,1358.8099164805346,0.0,6.185493460166469,-0.0063133820359045625
"InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3",1.0,0.12943966044030106,2082.007851613345,4.158790170132325,0.05784028657689794,1.0,0.3965460111947051,4.0,2937.2338994588163,2.0,0.0,3078.1451421552574,2.0,4.208118781038607,6.0,1137.0,2.3809797998351088,5.6762400186093895,2891.2958519226536,7.821652432305396,1.4485409873154587,10.268739994922758,0.06415002990995841,0.0,0.5,0.33939227251559007,0.25,1.0,0.6168744385402984,0.0,370.0,0.0,0.6666666666666667,0.02795084971874737,16.013302395173916,11.73149413389234,0.09901184283475241,52.07672622847412,11.207582988141153,3.0,0.14972459500499605,46.08886843573354,9.118016168965758,123.04,4.798834619398385,7.970598722147675,8.161280324730644,10.479427451683573,64.53318676631213,5.385050111161298,1.0,70.07277424004337,7.123927247938096,3.0725269939750697,2.0,77.12279008059046,0.870075859334347,0.6608011270376096,4.0,4.621403852507923,5.012327415372376,1.9056715880381705,0.4999999999999999,-0.4364139433915033,8.117107272624825,3.2063202604955965,19.32638888888889,2.104548774394169,0.34839268164339116,2.7146714104223677,9.18538097448891,1175.09,2.0,0.3354101966249685,1.861620179510074,1765.8777341548007,1.0,8.392733564013842,-0.32300084421554687
"InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3",0.0,0.25292855812514214,1414.2863827205351,4.496326530612245,-0.04899359409410321,0.8,0.6360827634879543,6.0,1926.7098524158187,0.0,1.0,1766.689184144745,0.0,3.8197962246554242,4.0,802.0,2.9376667824360063,2.10257884474482,1662.7029811660768,4.629524768930443,3.0487964889276884,6.4743547253554405,0.14433756729740646,0.0,0.4444444444444444,0.16666666666666666,0.0,0.0,0.2492969859635601,0.4999999999999999,305.0,1.0,0.33333333333333337,0.0298142396999972,12.449798245008386,6.699342126598321,0.044991037094255185,30.34182888276011,6.085125658642409,0.0,0.05980263329736059,25.138936538014494,3.177187266256774,57.42,4.353979233048783,6.754510037766619,1.8182169798403314,8.457636856135165,37.50215109688037,1.1818068495157483,1.0,35.774305081200104,4.782311186591656,0.6220884477582885,1.0,32.71279313894284,0.8369265725841045,0.4345381161472555,6.0,1.7951749311863678,3.6137065700921336,0.30874553805325583,0.0,-0.2370729451473113,1.7297658166688439,2.354760404521867,16.3718820861678,1.4580423409087897,-0.04434620827385226,1.8251093498947077,1.8764270862202326,1141.06,0.0,0.2886751345948129,2.3282407804324707,1238.9325752777406,0.0,6.84,0.09048544072502535
"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3",0.0,0.1209462617159704,1441.0451371327817,3.621301775147929,-0.18073935554193707,1.0,0.4143252634601419,4.0,2020.5959379923097,1.0,0.0,2108.85615167865,2.0,3.239933534641,5.0,735.0,4.065855406778332,4.2514150020859685,2047.9784461618647,5.73395718630049,4.622008703049267,8.353383930761932,0.11785113019775793,0.0,0.5,0.2539338936857123,0.19999999999999996,2.0,0.3219752754296894,0.0,256.0,0.0,1.0920483450836267,0.04564354645876384,11.88079150398389,6.382589481065626,0.0631025755519258,23.817836744716747,4.616481537281623,3.0,0.08761655736179368,24.01725989679365,3.136144459634736,59.08000000000001,4.159569537878863,6.9008033471313555,2.27128301316049,9.964135654479778,33.760585223582055,1.2928047367077073,0.0,36.31404682064867,5.946756630381957,0.6988008658531667,2.0,38.87147296747493,0.8071687806492356,0.6975330718621016,3.0,1.170842430396399,4.193914477098771,0.32382430620887986,0.16666666666666669,-0.45438259343971554,1.7979159014255273,2.667912414032269,16.3718820861678,1.566425729897663,-0.005272244224324679,0.5671050342127492,2.127997260043242,1141.06,2.0,0.0,1.3011140272922401,1229.5853691043396,0.0,7.319857312722949,0.3038878493968486
"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)",0.0,0.0387847415258062,1191.8266305908123,7.2,-0.29948369428692995,0.8333333333333334,0.2845177968644246,5.0,1499.1132996357323,3.0,4.0,1488.1510033209033,2.0,2.7651353866115085,0.0,1000.0,1.1106131505636003,5.092905758727537,1375.425813175432,3.415622647826487,1.3654081820365347,4.548225206932544,0.0,1.0,0.45454545454545453,0.10206207261596577,1.1952660568975342,0.0,0.07216878364870323,0.0,352.0,2.0,0.7952707287670507,0.0,11.599401373781566,6.294610576316949,0.032075014954979206,25.592305780257693,4.420334315156909,2.0,0.022680460581325723,23.49109766233672,2.7594229284661016,122.21,7.437765110336773,6.298644559366912,1.6898901905706292,10.951311388515396,31.593769219713558,1.0162076731723106,0.0,31.84355473194561,4.4308958314275655,0.5075246208061103,1.0,30.926660654228534,0.8346241844944552,0.6928777787010132,5.0,0.7826907406253808,3.2797503432031005,0.2836678119564059,0.0,-0.33358497112708985,0.8554259477252453,1.8135826163662834,19.047619047619047,1.1641371295172636,-0.014109211026040222,0.49738662510126525,0.858027051425132,1101.07,3.0,0.0,1.486145883549009,1079.5080095395408,0.0,9.9039780521262,0.10906533395189671
"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)",0.0,0.05516477705086213,1386.1648220358336,4.487534626038781,0.46731902547328324,0.8333333333333334,0.2475252785940228,6.0,1902.6147385641877,0.0,2.0,1888.004065992862,0.0,2.6425673208961102,2.0,944.0,2.3144836698896296,4.179794010389684,1754.499908758057,4.568735001172674,1.7848255245455256,6.483142740623966,0.07856742013183861,2.0,0.45454545454545453,0.29536092116265145,0.16666666666666669,0.0,0.5091926337984918,0.944940787421155,360.0,2.0,0.5773502691896258,0.025,12.02225128378176,6.699125229588598,0.08032563112475802,24.76332831172876,4.369703731678643,3.0,0.09954958074209425,24.824005307154273,2.8861958708452184,90.01,5.97891211368913,6.934215785262051,1.8245101167468503,9.365799832808843,34.25914629481556,1.1525206302303572,0.0,34.48528086050208,5.663513349483367,0.6475576485986928,1.0,36.366461581793914,0.8979958791480745,0.5639139769733185,4.0,0.690880618832527,4.465635086408193,0.3746584503130182,0.0,-0.5478848083498379,0.9698011955963087,3.2741753691310023,17.355371900826448,2.299679853694295,0.5324409393509676,0.31526869245745315,1.0827024510576513,1180.07,2.0,0.0,1.1049046029227276,1202.4386762991562,0.0,8.585017835909632,-0.5079081969855704
"InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3",0.0,0.0625,1295.2197425091397,2.831111111111111,-0.019830769839304367,0.8,0.1642664266089148,6.0,1856.587183617039,0.0,0.0,1763.734590631623,0.0,2.7313113416068315,5.0,425.0,5.01582032815989,3.3019272488946267,1356.2163987719427,4.949630501455022,4.521426247981178,6.794393322579391,0.0,0.0,0.4444444444444444,0.11615390417644599,0.0,0.0,0.34788770397224056,0.0,223.0,0.0,0.0,0.0,10.424756148408916,5.765290201915504,0.04209845712841022,17.134449336817426,4.814440904451426,1.0,0.108837109802575,17.99654782062602,2.7610655476998223,21.259999999999998,3.2428314389336603,5.273864383433693,2.217260375273606,9.20227716761467,26.827185597299923,1.3494905431024073,0.0,25.162729753806467,4.795955511459662,0.8022558759567162,1.0,21.99654782062602,0.7840891420194105,0.19166959007688328,3.0,1.2902735435061123,3.6469629621040913,0.4299235686241348,0.0,-0.0920835145058565,2.103647047052293,2.491231517352332,12.456747404844291,1.686804678886808,-0.01897943371030875,1.184066785528416,2.385619412855124,1056.02,1.0,0.14433756729740646,1.949682616968616,1111.5641449590837,0.0,4.704,0.007576926048553427
"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",0.0,0.08822955506419813,1337.3308745622564,3.995837669094693,0.060731537610679724,0.75,0.25269707713870015,4.0,1782.4601423774427,1.0,2.0,2004.6681815098882,1.0,2.4350422877893947,3.0,569.0,5.123227870373626,3.3019272488946267,1867.3538398858657,4.1740258238337855,3.2795382894147154,6.200945110909224,0.0,0.0,0.42857142857142855,0.06804138174397717,0.0,1.0,0.13550875493085693,0.0,199.0,0.0,0.25,0.0,11.958081527770435,6.685163327553887,0.024056261216234408,27.621868280207153,4.272409968103896,4.0,0.04477897794478697,21.446592370377125,3.1370657783077136,29.540000000000003,6.410500163024189,5.7784953604110205,2.1685687965616096,11.772075341685818,26.88933161024523,1.4793416786232423,1.0,35.53360915216863,4.556185801078527,0.8017380287377643,1.0,36.83701599962129,0.8091467631938464,0.43346448224896306,3.0,1.0770297019018285,3.6780458895348414,0.3541898471369451,0.0,-0.2728666013726935,1.6542896144300987,2.2061811853434468,16.055555555555557,1.0909239492286085,0.09249122902732254,0.4036325086104261,2.100112806806306,1138.04,1.0,0.0,0.8162294683279147,1180.9407048862918,0.0,8.226843100189036,-0.09268007718629843
"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",0.0,0.09768264305321135,1290.7840587160345,4.266666666666667,0.0490607641716669,1.0,0.2757089417149833,4.0,1707.101345102906,1.0,1.0,1881.4364350284116,1.0,2.4294502858169427,5.0,585.0,5.129246818721126,3.3019272488946267,1727.9839707732083,4.094441727872264,3.505190798455182,6.004959872990271,0.0,0.0,0.5,0.06804138174397717,0.0,1.0,0.1554376142423653,0.0,220.0,0.0,0.25,0.0,11.958081527770435,6.712036781091563,0.024056261216234408,27.621868280207153,4.280755016808798,4.0,0.05182489372502708,21.446592370377125,3.0406503772463944,29.540000000000003,5.810497482466288,5.720406008497808,2.0514853470349026,10.646713747791871,27.221423587377792,1.3335320230271577,1.0,34.53360915216863,4.398292625947648,0.7098223661370706,1.0,34.83701599962129,0.7368116264437943,0.4264890309996391,3.0,1.055792549524454,3.4487657656159625,0.3436346653818056,0.0,-0.25822727344470914,1.6042106210369744,2.086657271623677,16.055555555555557,1.0956898624301032,0.0738404274515856,0.44590800329186675,1.9736165877146157,1138.04,1.0,0.0,0.8852650620567639,1147.6552721012267,0.0,8.226843100189036,-0.08065699037785318
"InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3",0.0,0.05921011167651094,1498.1985439874245,5.25,0.34569635957918265,0.8571428571428571,0.2757834230632086,2.0,2090.668641410716,4.0,0.0,2072.5970074048773,1.0,3.993344348961074,7.0,1417.0,3.825936954519565,4.087557528519534,1944.0431221798228,6.898038362810424,3.817206019397292,8.11601573457648,0.09622504486493763,0.0,0.46153846153846156,0.25967970078748703,0.0,0.0,0.42312366894360703,0.33333333333333337,479.0,0.0,0.6892975386095608,0.028867513459481284,15.72528877864955,10.10470501260239,0.05579548090354116,40.730452920269244,7.5548917693542155,3.0,0.08656679541582188,41.37414441558001,5.307710614788684,123.85000000000002,1.6993151384212408,7.882683296835618,3.956001897952698,6.610227242968889,54.90522452537715,1.7602255240861988,0.0,53.6489078818854,7.011394756651326,1.1622191948602512,4.0,55.402743434561565,0.8977713921006569,0.83047362396249,2.0,2.023960225368538,4.588437497409721,0.6314956161422122,1.4747070034436622,-0.5981115768047502,3.0095505669051996,3.5106772508010593,20.3136,2.487882407140961,0.41360397327005693,1.3066844598730347,2.5809260920224615,1473.1,1.0,0.11180339887498948,2.071721458140888,1297.408822093764,1.0,9.08734693877551,-0.46714971570823294
"InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3",0.0,0.3037914353639919,1439.5533134025875,5.0,0.06969786566178711,0.8,0.8162893399792391,5.0,2030.5021473521683,0.0,2.0,2112.7227597709116,4.0,4.615273915797175,5.0,860.0,3.86907005012369,4.640391524350133,1962.6747950890501,5.685332940904695,6.424110832168998,8.55862227577245,0.0,0.0,0.4444444444444444,0.05555555555555555,1.4422495703074083,0.0,0.13121151775365547,0.0,279.0,0.0,0.0,0.0,12.966577941610796,6.813591352654282,0.020833333333333332,25.177817045993226,6.10735075617022,1.0,0.03946723314583158,23.878574120988247,3.359250921683812,103.66999999999999,0.814325284978472,6.522065408177961,1.8291489731020325,6.731372037260973,35.20676144505572,1.3745113100254647,0.0,37.53996995187659,4.6414661432333535,0.8620340582804213,0.0,40.393836038866574,0.9486453005361707,0.17405923783865446,2.0,2.0490592004417265,4.105083288746009,0.39533275001534995,0.0,-0.006001627798640637,2.0128511048108773,3.4484862583346425,19.047619047619047,1.5655118445945733,-0.06874442195686911,1.8035925226888385,2.4060621003386844,1344.07,0.0,0.25,2.873953062807188,1244.0299169849245,0.0,7.513007284079085,-0.034991759798515105
"InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3",1.0,0.05864037331538409,1942.8024048560749,8.080808080808081,-0.14921360551152682,1.0,0.348461712529338,6.0,2543.6153511310717,0.0,2.0,2441.678025706238,2.0,3.787411142169707,6.0,1358.0,3.1529487165346843,0.4724703937105776,2293.203038976571,6.467126742637812,3.3737306612069973,6.431301861082346,0.0,0.0,0.5,0.10206207261596577,0.4999999999999999,0.0,0.051031036307982884,0.0,441.0,0.0,0.5714285714285714,0.0,16.491779199201087,11.904526308517546,0.032075014954979206,50.49152935907535,12.075319810679702,2.0,0.019629590370488146,51.03658935454906,8.285911284548655,140.21,7.543218881495298,6.363882920110248,7.566877381745965,4.208386178754974,64.74978752613647,3.6934604799930706,0.0,57.01921865928937,5.47923399304721,2.4401303892089503,2.0,61.1504688526473,0.7590918216348885,0.47380860297218885,5.0,4.148727774852843,3.1703356653892274,1.494172650329265,0.4999999999999999,-0.3221125171890852,8.277483801228714,1.835028777691424,21.043478260869566,1.1878776211036133,0.22135348170787517,2.9912133860983747,7.519636939227859,1703.09,0.0,0.36090978251505623,2.9380876591737195,1752.3142511953104,1.0,9.474609375,-0.10940591755163642
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,2.0,0.3002961158827728,2343.5981658539586,2.4934359438660025,-0.08978271455455741,0.8,0.5087141249717988,10.0,3453.9166747052927,0.0,0.0,3715.7315823967137,2.0,3.8933189667103307,0.0,724.0,0.0,12.762452784607659,2937.145999341994,6.673271285739993,0.0,10.378619628503028,0.0,0.0,0.4444444444444444,0.17592592592592593,0.19999999999999996,0.0,0.4177731291565934,0.0,306.0,0.0,0.0,0.0,11.469814591469325,7.1323018979366255,0.1371527777777778,34.52440475053487,5.989301048675524,0.0,0.2843510099979365,29.67568863883794,5.297346480095007,132.32,4.195780723337382,7.991437836444114,4.011697152931069,14.363617115567031,47.01901341131499,3.1884567738935212,0.0,65.81108944027297,6.771635893895037,2.0265190474665675,0.0,53.34031381334302,0.8372220847438719,0.48632497339475556,4.0,2.4333136207738315,5.761150523988541,1.2614412237550747,0.0,-0.11409778252295769,3.527155689912111,4.095789906321342,14.917355371900827,2.9077671461396326,-0.09615655250214973,0.8587720756091668,4.888552601157533,296.06,6.0,0.0,1.262564566744901,1909.68502992057,0.0,6.01171875,0.05975694651295708
"InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)",0.0,0.1364768944693714,1506.4950678444266,4.803402646502835,0.2339447425568311,1.0,0.69023229097063,11.0,2065.532050708281,1.0,0.0,2105.587880433984,0.0,4.966434377001784,0.0,1412.0,0.0,13.001307772404264,1697.0610671733593,7.895370646702721,0.0,10.193608909678666,0.0,2.0,0.5,0.11340230290662862,0.25,0.0,0.38888517315945864,0.4999999999999999,469.0,2.0,0.0,0.0,12.877900188850608,6.802830356591929,0.04209845712841022,47.702975045503024,5.048499198173353,0.0,0.09283614265804677,32.55959341196373,3.303008558044243,65.18,1.853144011581398,8.743763517016358,2.0813610064464343,9.321177452036187,51.31236631910382,1.0916189290314693,2.0,68.13433492728464,6.878137655428196,0.5583274356945533,0.0,65.30305527268919,0.8953577780082724,0.6254954451150214,4.0,1.3464075945732494,4.328482164251611,0.19771164834293142,0.0,-0.258042861689255,1.6551937916101225,2.9383377131604185,20.3136,1.442221121403272,0.10038354554379791,0.7307712404125437,1.6809703467220551,409.1,2.0,0.0,2.0866122231442796,1299.9908919056134,0.0,8.589506172839506,-0.33918710845693023
"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)",0.0,0.11685846700747356,1424.4987427739022,5.25,-0.3865966731448315,1.0,0.8785849146214415,10.0,1982.0755178568468,1.0,0.0,2007.4161821677292,3.0,5.1162160248673665,1.0,1421.0,0.0,6.4838411291907025,1684.8843147891505,6.5571856051761355,0.0,9.292571988085847,0.0,0.0,0.5,0.13608276348795434,1.628650569956944,0.0,0.276854537612742,0.0,465.0,1.0,0.7302967433402213,0.0,12.259308806048487,6.534695565318716,0.048112522432468816,40.451407803957935,4.893440093897509,0.0,0.08173363960149149,31.298599009857497,3.1775082091051683,92.35000000000001,4.521885820149879,7.984087356874763,2.0151696358485713,14.438379528618608,51.6930667850829,1.3079860020319738,1.0,52.80993146029015,6.151864093631294,0.6134013216566675,1.0,49.93632341750221,0.8870854063980543,0.67114961807929,6.0,1.2433741389654427,5.144061960719359,0.3311637378162975,0.0,-0.31667847570473445,1.3756571464620786,3.1256456909881565,20.3136,2.198685930255451,0.07766936086844556,0.7277338695230967,1.514208661209977,472.1,1.0,0.01349873117890097,3.0556882370185345,1216.5022296307525,0.0,8.131482834185537,0.033050932278971976
InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,0.0,0.1233586317117881,1548.697953481902,3.4425,0.030335320525029012,0.8333333333333334,0.3285328532178296,10.0,2093.996962145058,2.0,0.0,2063.583575010812,0.0,2.880354950454407,0.0,852.0,0.0,5.29643695220767,1622.257246326319,4.626082764793704,0.0,6.074574915481678,0.0,0.0,0.45454545454545453,0.25,0.0,0.0,0.35911675639654195,3.3019272488946267,372.0,0.0,0.0,0.0,11.675443373572204,6.583021148406852,0.06555555555555556,36.86582102080348,4.821306405092382,0.0,0.10077185661264898,27.288229614150936,3.3675824244633055,49.44,6.7042230055001895,7.383144712223589,2.170510599350888,12.417435994418478,39.856498625748884,1.3079478318988313,2.0,45.42476763734685,6.0918135739932575,0.5870342122491892,0.0,42.33165857218409,0.8028515521434612,0.20522063865263257,8.0,1.1982351659224175,4.800689112508334,0.3217498920504728,0.0,-0.05795830365442422,1.44020090125314,2.781365195336788,14.917355371900827,2.0833039142305676,-0.07616400078887192,0.5716644026513951,1.4402822759840608,520.06,0.0,0.0,1.0769033811002737,1337.9058945499676,0.0,6.84,-0.05000915952541032
"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",0.0,0.32647783079175263,1946.0371813546294,3.986159169550173,0.04498638439560884,1.0,0.3849001794597505,10.0,2693.6783239931046,0.0,0.0,2666.5540415731207,0.0,3.2078585196860208,1.0,678.0,0.0,3.3416253097913438,2458.0025066597887,5.427888819469655,0.0,7.5310537472046315,0.0,0.0,0.5,0.16666666666666666,0.0,0.0,0.2628917115316043,0.0,290.0,0.0,0.0,0.0,13.365619517845044,7.343493361445482,0.05555555555555555,57.564749539243905,7.3195386446082376,0.0,0.0950690937898504,29.758853197190476,3.8926099904596714,0.0,8.691901917570458,6.136762608310887,2.888780652638383,15.62412890943152,65.80124419961301,1.9502062075765032,5.0,47.51770639438095,5.089073411524037,1.0220551653018621,0.0,55.32478895213333,0.671446348068789,0.18165573004725638,8.0,2.376731119043376,4.087473593130607,0.8785742283832769,0.0,-0.08699988022435458,3.6460872308844006,2.317743378213792,15.39,1.9516488406013357,-0.015447686579794555,2.4849760634855937,4.3334135682469705,499.05,0.0,0.420848788312271,2.372934051172335,1673.9353508081438,0.0,6.185493460166469,0.012772997847552914
"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H",0.0,0.7885153758630478,2118.8910414403217,3.276621058893516,0.0434129104790514,1.0,1.5103629710818454,10.0,3077.275596603457,0.0,0.0,3252.5355180457773,0.0,5.671830119169764,1.0,744.0,0.0,1.5326188647871062,2800.9977551519764,8.12655819501268,0.0,11.043602107163176,0.0,0.0,0.5,0.16666666666666666,0.0,0.0,0.25,0.0,301.0,1.0,0.0,0.0,13.735482844155376,7.451074755411022,0.05555555555555555,59.33921857478485,7.376059300072739,0.0,0.09077185661264897,31.09094517432304,4.258684609440003,20.23,8.691901917570458,7.343885432058057,2.7828052459198176,12.361997810859815,69.7975201310107,1.8373575700992517,5.0,64.64216426430404,5.2775962526143845,1.0295535235363078,0.0,60.653156860663586,0.7437423942858711,0.27621277306448294,8.0,3.2610764195192825,4.070320128825229,0.7857128006402262,0.0,-0.09284799526299144,4.275170770736527,2.6209184374536787,16.3718820861678,1.8568441418938721,-0.10568897780194206,2.468053435934745,5.034881365214761,520.06,0.0,0.39241659154907366,2.6547005383792515,1788.9212175428847,0.0,6.01171875,0.08004581166147881
"InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)",0.0,0.03977723627949905,1262.029124206447,5.0,0.2705929214169658,1.0,0.23570226039551584,11.0,1647.5156397402538,1.0,0.0,1555.0980660697267,1.0,3.00305616006763,0.0,1020.0,0.0,6.3722278142872355,1260.042147806446,5.143207205619349,0.0,6.0571792163637515,0.0,1.0,0.5,0.15137471507731048,0.25,0.0,0.3176253719860859,0.4999999999999999,408.0,1.0,0.0,0.0,11.233949730837296,6.135239861907148,0.051834038994012184,33.98593685956893,4.405550250734869,0.0,0.0755988831007744,26.444252549475323,2.741284317094639,61.690000000000005,4.941729138181235,6.935413697549518,1.6741596613141438,12.804684959187922,39.08168459412705,1.0291134130155657,1.0,40.0518034327726,5.851113569011801,0.43836844459973545,0.0,39.506332070573826,0.7976495447590723,0.46675427578072237,7.0,0.8241722143915794,3.8018944019608982,0.1896319527042606,0.0,-0.2693799039900374,0.9063664210254467,2.361542460372872,17.355371900826448,1.2745534931419276,0.2189464637394563,0.5395680614147069,0.8949343184895334,541.07,2.0,0.0,1.5996923067192161,1115.6992079664833,0.0,8.022222222222222,-0.3492363911560848
"InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)",0.0,0.11811606681984596,1928.8851980194074,7.038733860891296,-0.24580359370561436,0.8571428571428571,0.8387271959984248,10.0,2724.5331648736806,1.0,0.0,2691.5056592558944,4.0,5.681178952167133,1.0,2154.0,0.7920287559739562,6.4838411291907025,2528.3285388868157,8.070797819725069,1.1636124816135465,10.84526793540153,0.0,1.0,0.46153846153846156,0.13608276348795434,2.1955775717433688,0.0,0.276854537612742,0.0,588.0,1.0,0.8125990070541484,0.0,14.726760753374412,7.939546347614763,0.048112522432468816,51.71361017922538,6.147583051475909,0.0,0.08173363960149149,44.028728344785016,3.5662033297151248,130.16,4.521885820149879,8.793032148029477,2.3321442409578608,14.438379528618608,62.687692624329166,1.5028663701175649,1.0,62.368479982856265,7.156905506772369,0.7586383096993263,1.0,63.29580644539338,0.8871050448455591,0.7531108172740771,6.0,1.4160202572695302,5.584056489560718,0.42813805982969655,0.0,-0.37133936397443296,1.6432401336023335,3.660328898237751,24.271105826397147,2.7484960962547977,0.12146498392528245,1.1031708869680117,1.8185170797292112,765.13,1.0,0.05911377713756542,4.518717335860539,1668.7599569857002,0.0,9.427685950413224,-0.03681351162174999
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",0.0,0.10012536629295592,1625.8104846621418,3.1653477717617657,0.1934601749066891,1.0,0.622659585250946,13.0,2378.1394916093077,0.0,0.0,2519.4123240895674,1.0,4.746402142173785,0.0,986.0,0.0,15.124143333816862,2085.328623250702,7.557085588264123,0.0,11.130970408285398,0.0,0.0,0.5,0.16895785846218417,2.4663667157806404,0.0,0.5330114470540578,0.0,368.0,5.0,1.417144611621026,0.0,10.939315904375647,6.123140834537527,0.05764735362656346,27.421283248786622,4.650442556979728,0.0,0.10213767530591045,26.656735817060508,3.1729556263909076,127.45000000000002,2.601022702043388,8.611634390956196,2.1354616452958117,15.918534124023797,41.31347163412102,1.4097197267866377,0.0,48.63315467214155,7.131958654045503,0.7735794917043286,1.0,44.18581681182575,0.8298033094037348,0.5710161918424166,5.0,1.1725837646523662,5.547278645437211,0.4248310310512105,0.0,-0.10531475812825569,1.4829752049657674,4.113442850262923,16.84375,2.802239380214234,-0.1737017020737142,0.6309074370460367,1.7340551364346966,694.07,3.0,0.0,1.96120930317351,1348.9427462017172,0.0,6.481481481481482,-0.13922152964031317
"InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3",0.0,0.21236382734370227,1886.2622479075103,4.158790170132325,-0.21120670881368472,1.0,0.6083592182289849,8.0,2751.5737691290806,0.0,0.0,2880.0632726692047,0.0,4.205389558202333,3.0,1087.0,1.4345882714186888,6.455107950793854,2717.6711359090095,7.960869048049631,0.9932194267794947,11.623343891115866,0.06415002990995841,0.0,0.5,0.30731725756061085,0.0,0.0,0.6656517458776235,0.0,355.0,0.0,0.0,0.02795084971874737,14.258037970774673,7.708746339778515,0.14436266683530619,79.97160275438604,5.78201526437449,2.0,0.2634559632174595,34.67871312214506,4.15056145349826,36.260000000000005,5.829618537378122,7.659104645840478,3.0279802760870393,14.441262249596571,58.17684319297018,1.919471426437514,1.0,71.56037613803626,6.820291282087712,1.1189097610802359,1.0,98.3399843600042,0.6857205796057549,0.656562915532605,4.0,1.8609702670871038,5.293778382921333,0.6589697368222147,0.0,-0.3723425912314855,2.8819553568612695,3.8380094398340385,19.32638888888889,2.573730414153084,0.05885641464903394,0.9053113562332964,3.5107537839314085,719.08,0.0,0.01349873117890097,2.493318977727751,1578.369206928514,0.0,7.92,0.09648347468669356
"InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3",0.0,0.10026292576386168,1423.5783972380882,5.497025419145484,0.06818820679840477,1.0,0.7549879773219088,11.0,1953.2573458352,0.0,0.0,1988.4294968429579,2.0,4.6083482374959415,3.0,1442.0,1.4009369029364798,4.7000995532343275,1695.2382040199655,6.101686958965773,1.0562369855453693,8.046688229427176,0.0,0.0,0.5,0.13608276348795434,0.4999999999999999,0.0,0.2856833499792915,0.0,467.0,0.0,0.8164965809277258,0.0,13.019201991735077,7.056870683350098,0.048112522432468816,39.676938768416996,4.971875866897564,1.0,0.07952643650985411,31.298599009857497,3.2101952800250864,64.28,5.486739351904614,7.873388061851662,2.085908666860956,14.352242894978557,50.250689726674516,1.3685896311815244,1.0,51.53302716991119,6.202850495368452,0.6794077215349216,2.0,48.326437400376875,0.8834267748080955,0.6228546837552151,6.0,1.1480163949632483,4.936908246041815,0.34713483300452824,0.25,-0.2856910547211323,1.3055428630292136,3.4074653495488127,20.3136,2.1680209308421943,-0.046412355715137674,0.6688471045145086,1.460372058064657,744.09,0.0,0.01349873117890097,2.7529388068639133,1229.3567868013015,0.0,8.589506172839506,0.010278880379167724
"InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)",0.0,0.08711157509324231,1363.199226994106,6.046400951814396,-0.02550569899041627,1.0,0.7865660924854931,8.0,1837.4999083113778,3.0,1.0,1791.2756715198484,1.0,4.800738455574494,2.0,1565.0,1.0259855680060181,5.040427309099509,1477.7420038542434,5.085504496133573,1.6168343003983685,7.052800299050236,0.0,0.0,0.5,0.15137471507731048,0.4999999999999999,0.0,0.2680257252461925,0.0,535.0,1.0,0.8164965809277258,0.0,12.928410784774249,6.944922758212839,0.04641167759027602,39.676938768416996,5.087711565947189,0.0,0.06073352459891507,31.02204170316984,3.1044117561327775,68.12,4.553759511506164,8.017303540709694,1.8128282161529221,12.674450830367531,50.80415132374113,1.1993616847757227,1.0,50.52103257400889,5.5245789070277445,0.5430874354658883,2.0,41.12743866261682,0.9324378269399678,0.851589124308054,6.0,1.1106675002250688,4.735036466483141,0.30424173788068304,0.19999999999999996,-0.43923198519459977,1.0818225641785892,2.91460782986152,20.3136,2.0738078957427253,-0.051897114842016916,0.7334191383249358,1.2098780944042673,744.09,1.0,0.01349873117890097,2.89001578233674,1192.1310450370047,0.0,8.589506172839506,0.0759363856270757
"InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3",0.0,0.19218468074030678,1752.9962739117436,2.0,-0.054701868050944735,0.75,0.8062571896677333,8.0,2705.5226699234004,1.0,0.0,2844.127728160523,1.0,4.684101763490202,0.0,592.0,1.1760948509783034,6.915809336112957,2330.6790685102533,8.302326003089163,1.460868229065865,12.980851610552461,0.05555555555555555,0.0,0.42857142857142855,0.3961401258515225,0.33333333333333337,0.0,0.8384926054426107,0.0,231.0,1.0,0.8164965809277259,0.03125,10.939055479782747,6.172434229093757,0.1536032475020891,29.03635701447162,4.8739171095998834,0.0,0.2699870977790285,24.28013854796835,3.694333458185966,46.53,7.315280143250094,7.807376106823599,2.76896339212027,15.846318050059992,38.33847020007995,2.055667984743267,1.0,45.44130714415115,6.521948673577369,1.2298507256615117,1.0,42.22073698159952,0.7980638130655311,0.4114972378350611,7.0,1.6599350856435766,5.6497878709989084,0.742888197683215,0.0,-0.2007791368260539,2.5417854482424675,3.9645797103895006,13.959183673469388,2.8076286071673695,-0.058410840038650644,0.7495291360785775,3.3627781863976822,682.04,1.0,0.02795084971874737,1.5968921120631068,1419.0726171908573,0.0,5.080078125,0.11113398638474212
"InChI=1S/C15H12F2N3Si/c16-12-1-5-14(6-2-12)21(11-20-10-18-9-19-20)15-7-3-13(17)4-8-15/h1-10H,11H2",0.0,0.17677669529663687,1329.8352936016386,4.260355029585799,0.03758628805915813,1.0,0.13608276348795434,11.0,1798.60764318866,0.0,1.0,1721.7354068753664,0.0,2.5860473162283086,0.0,925.0,0.0,1.5326188647871062,1591.7117271270754,3.699259035089195,0.0,5.053355381114946,0.14433756729740646,0.0,0.5,0.2687287392826324,0.0,0.0,0.32181727663048326,0.4999999999999999,346.0,0.0,0.0,0.0298142396999972,12.155529474790761,8.248934431094789,0.08093464380054619,29.551941237862344,7.124544059063113,1.0,0.14402419496418628,29.36953028991644,5.947840108363036,27.96,14.39241348172369,7.412268485887356,4.538395632528416,14.420790978150979,41.6260229845281,3.4696755482708257,0.0,39.24441908187095,5.828796627005503,2.289566850337069,0.0,33.902681258570354,0.692421721679567,0.33878162675748524,6.0,2.274722685978774,4.626641950178873,1.4021120339801214,0.0,-0.1884470782582472,3.1586628651765927,3.113712291622934,15.879017013232515,2.1767899906076456,0.009145929186586021,0.9825480766179298,3.8930686240878463,805.06,1.0,0.0,1.250890511242845,1145.7890304389725,0.0,7.513007284079085,0.006196523816249979
"InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3",0.0,0.22399569531843205,1917.60451200428,4.0656,0.03895126996423241,1.0,1.1154103924811718,6.0,2721.0208932082783,1.0,2.0,2777.8574561042483,3.0,5.661235774771033,1.0,1255.0,1.1247884236391412,8.507275944956731,2692.573191334411,8.0583189463779,1.6989117568077206,11.249784591579553,0.11785113019775793,0.0,0.5,0.4110544158647976,0.814325284978472,0.0,0.7196200615893087,0.0,404.0,0.0,0.516459056608978,0.026352313834736494,12.627055146066422,7.465521682096923,0.15655030594561203,38.09174189901822,6.18309290205549,1.0,0.21224273732497198,37.581552131498135,3.739088829147432,81.17999999999999,3.814991132259894,8.155239220359883,2.538793954567357,14.554657834279602,51.686718856904285,1.6494851822037073,0.0,51.485441897628945,6.6068189337061485,0.9416273759380037,0.0,57.203861937936644,0.7466035665359805,0.6528151863513556,4.0,1.7081094297010717,5.038321676063274,0.48546430237529375,0.0,-0.2282727978283915,2.0967193929344776,3.7145242500827256,18.781065088757398,2.291854530166207,0.00488285530778213,1.1072799571753438,2.47372434933552,892.09,1.0,0.06449790295907636,3.7616045519244468,1591.1389571180082,0.0,6.622248661511005,-0.0667386552509937
"InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)",0.0,0.08831176947673064,2029.2348410368197,8.698224852071005,0.8049488359780169,1.0,0.428855364161831,6.0,2839.3604307511364,3.0,0.0,2918.3688421794996,3.0,4.763058151567674,0.0,2872.0,0.8462593986645679,7.982174761639636,2872.5470058017872,8.528325500122158,1.3243275482588315,10.917199436034283,0.0,1.0,0.5,0.15137471507731048,1.4238139572284336,0.0,0.23411675639654192,2.3811015779522995,704.0,1.0,1.8318430344271501,0.0,15.403643962509406,8.150646929781708,0.04221153450751842,49.997134048513146,5.542010534426694,0.0,0.04912869807906884,47.0431891743039,3.4463743239039557,156.61999999999998,3.1082672743092155,9.417773217245545,2.290993388082867,9.16432891292706,66.24250343911005,1.3484188944482833,0.0,65.14782368153983,8.429080801012306,0.6821379744345099,3.0,78.11308853551807,0.7936586829002785,1.4546469074508526,5.0,1.1355467956762526,5.845300722307628,0.3297773370204067,0.3820962723620983,-1.1872682956472593,1.513616709091454,4.294390670198679,27.24609375,2.4947793710309707,0.9880881794451885,0.6965630165679835,1.56003302509219,1006.16,2.0,0.025499585890087693,3.257657120951512,1746.8439437026138,0.0,12.459259259259259,-0.9318498184777387
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"InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3",0.0,0.19291353363439634,1847.6766381071122,5.093425605536332,0.13788332638196896,0.8571428571428571,0.7686943785696645,5.0,2610.121398919665,2.0,2.0,2695.8947071159378,2.0,5.296107684798206,3.0,1687.0,1.5022552678175627,10.092193804118427,2459.9386410560346,8.330287869076596,3.2354042112050014,11.15134099869382,0.07856742013183861,1.0,0.46153846153846156,0.30341223814453566,0.1111111111111111,2.0,0.6176560782826286,0.0,526.0,0.0,0.47140452079103173,0.022360679774997897,15.191680554106108,8.23658298120383,0.076413006774941,49.3353802432778,6.142014906174079,2.0,0.12685830683843077,35.334336422341075,4.145658120394087,62.209999999999994,1.5778084801707497,9.14730909736192,2.723148738052048,11.065296534092711,55.922897654202174,1.7659650886190508,2.0,64.88197134570518,7.576522841792592,0.9240733932067046,1.0,67.18211656466246,0.8565118774600105,0.8935605489311672,2.0,1.8332870270966262,5.1554511631594355,0.5433641757654124,0.0,-0.5300450087376594,2.1806345995021528,3.445416514189029,22.290809327846365,2.4941698171556843,0.23416836945896907,0.9566573398256975,2.592086362006117,1031.11,3.0,0.0,2.2542380297944744,1572.718055366446,0.0,9.467455621301776,-0.2538294427288435
"InChI=1S/C15H14O2/c1-2-6-12(7-3-1)14-8-4-5-9-15(14)17-11-13-10-16-13/h1-9,13H,10-11H2",0.0,0.0410666066522287,1143.8252226523932,3.263267429760666,-0.007274918863929783,0.8,0.13608276348795434,10.0,1430.6418724495547,0.0,1.0,1411.933034170838,0.0,1.525019662538517,2.0,533.0,0.0,2.701599969404812,1191.4701002314455,2.4969103983674983,0.0,3.4751151057698157,0.0,0.0,0.4444444444444444,0.2687287392826324,0.0,0.0,0.2730017401615745,0.0,264.0,0.0,0.0,0.0,9.50421283519708,5.821707127457385,0.0839090539489914,18.548938071081892,4.128530856509018,2.0,0.06718364615404745,20.328367908530254,2.6322848259391955,21.759999999999998,15.220593791513183,5.57715413006833,1.7276540357845525,15.05205436028403,23.328367908530254,1.1682698657073314,0.0,24.1028369440712,4.516133422516675,0.5824355557061218,2.0,21.328367908530254,0.650484026042606,0.3322141675212662,9.0,0.5694170365727313,3.657964814232297,0.35056712051870775,0.33333333333333337,-0.1450658139686264,0.7712314959439228,2.204101721909109,12.055401662049862,1.5956774214059715,-0.08586159942399456,0.33227881227867345,0.8828347966462694,817.02,0.0,0.0,0.6735402420532192,991.7113535191879,0.0,5.76,0.08013500725773554
"InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)",0.0,0.08831176947673064,2075.748427074932,6.779538252602988,0.336980191258017,1.0,0.428855364161831,6.0,2872.8892784617524,3.0,0.0,2935.659211880049,3.0,4.288670994822026,2.0,1958.0,1.7724302464741293,5.502706666063763,2834.4498996478237,7.6388912388453605,2.2487780637766037,10.09531758899527,0.0,1.0,0.5,0.15137471507731048,1.4238139572284336,0.0,0.2540456157080503,2.3811015779522995,594.0,1.0,1.3547713154411867,0.0,15.169837441843613,8.164975328109978,0.04221153450751842,46.927438364650385,5.589750322262293,1.0,0.05960248333688037,42.00363541337624,3.51175032134171,147.39,3.807278648235902,8.623785350641054,2.353318242549766,9.514533880519012,56.65069276755984,1.395501017337133,1.0,60.89385862686986,7.606111313597743,0.6894944184191663,2.0,70.67468412827934,0.7298092471855824,0.9275025149942105,5.0,1.1751981090712131,5.267386211824935,0.34815962792467925,0.09090909090909091,-0.6776128866914037,1.5733791018914465,3.363895756524362,23.28061224489796,2.057695197759135,0.5955422905556829,0.7228998968706429,1.6494308074587722,1147.12,2.0,0.025499585890087693,2.5257115293866668,1806.122274278243,0.0,10.683760683760683,-0.6738818532864062
"InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3",0.0,0.3296816988709427,1471.6998851885787,4.521118381915526,0.09888067630651443,0.8333333333333334,0.8591167563965418,5.0,2098.848215185173,2.0,0.0,2240.363459911948,0.0,4.729466194181244,2.0,1064.0,3.099014262999568,2.0659796623849127,1944.370872530022,7.452677155711068,2.9511517858675242,9.362710927473076,0.0,0.0,0.45454545454545453,0.1853954059492991,0.0,0.0,0.15162326807352852,0.4999999999999999,385.0,1.0,0.16666666666666669,0.0,12.002584649508426,6.5736905039259375,0.0470227867507653,28.7750310907628,5.12041526427931,0.0,0.03485162366604551,26.406358998694945,3.3642266107693475,54.18000000000001,6.348848429205277,7.3562951834989665,2.239947491784184,10.641991259231956,44.18018624025933,1.301022545379783,0.0,40.06681888435775,5.855346119251689,0.6374375703382186,1.0,41.25863752740363,0.7260958806444313,0.6536902337670333,7.0,1.8463319673842022,4.326316845430625,0.3968782179168875,0.0,-0.5254394897759624,2.3829800828849983,2.5154992934547202,18.340264650283554,1.9753503768832725,0.3085985035743711,0.895032349851008,2.4443250191154835,982.07,0.0,0.04329652907283028,2.938359631066316,1252.7631409189207,0.0,7.26643598615917,-0.1546099037700489
"InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3",0.0,0.10083600135009468,1703.6802721286094,5.5,-0.1288355399917793,1.0,0.3849001794597505,6.0,2231.1743112252184,2.0,1.0,2159.4487931853687,1.0,3.313357379995262,4.0,1313.0,1.9831687503200564,3.5167591542759684,1879.0952537941646,5.360840203290281,0.7051839241526039,6.3197449369589735,0.14433756729740646,0.0,0.5,0.1388888888888889,0.0,1.0,0.3373962324983881,0.0,455.0,0.0,0.19999999999999996,0.03849001794597505,14.774996095204969,8.205368893021612,0.04007834230632086,48.767728698457674,6.037432927234218,4.0,0.0958368830786498,32.18104331515555,3.839706405836461,45.14,8.356403759901117,7.668919854435476,2.9594100820249163,10.722032157454683,47.198511297434216,1.3878334219788626,3.0,53.11778886983512,6.369767290741371,0.8426127532316403,1.0,67.46842441459707,0.8671645751016852,0.5690320054534423,5.0,1.3594389166052325,3.7724617338124617,0.3619544681063288,0.0,-0.37682796462951723,2.1492838953586704,2.549306194030273,19.32638888888889,1.3952171574258987,0.1512017136155269,0.7945039353379538,2.0596662794440497,1094.08,1.0,0.0,1.421945841937008,1508.7403013681087,0.0,9.474609375,-0.040119385646196194
"InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)",0.0,0.08303876130003338,2020.712597660384,7.986767485822306,0.590949907236033,1.0,0.34344336196330355,5.0,2809.532644068143,1.0,2.0,2805.175053412441,2.0,4.52863429368996,2.0,2205.0,1.1286272810314628,4.0928895441030475,2680.459498702392,7.576110681152815,2.713358533568853,9.38411223585674,0.0,4.0,0.5,0.15137471507731048,0.944940787421155,0.0,0.26485865837446043,3.6387220302065053,625.0,1.0,0.4127409061118285,0.0,14.930310968412766,8.08200367668259,0.04027777777777777,43.531663104124135,5.822157883290012,2.0,0.05983485253423254,42.133308043476816,3.617996852713109,133.45000000000002,6.631975707865092,8.50366248077755,2.4126247175014903,7.684820110645753,60.67869354476834,1.494735512878661,0.0,56.4075766632672,7.326188088804816,0.7740405966196134,1.0,58.358186921688606,0.7406002328387357,0.9430778937243388,4.0,1.2057218702401868,5.226469525933708,0.40156989148106886,0.0,-0.7606008226280578,1.5857328199428526,3.527240120807274,24.271105826397147,2.295794745348181,0.6569505349184753,0.8176282842637272,1.6696798590660369,1269.13,4.0,0.041897611687362536,3.881253343949685,1756.1266347716833,0.0,10.346938775510203,-0.6429024084193644
"InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3",2.0,0.16998628939976967,2032.3477151110524,5.489603024574669,-0.12466157842882597,1.0,0.8221374678987791,2.0,2895.697282986451,2.0,1.0,3412.1128030807495,2.0,5.191977433114056,4.0,1278.0,1.2649110640673518,15.162819592332434,3591.385647939755,8.101178680377707,8.766019180061958,13.586946385952468,0.0,0.0,0.5,0.045360921162651446,0.16666666666666669,0.0,0.13332289566814354,0.0,315.0,0.0,0.0,0.0,15.464829603822798,9.488256344155618,0.013975424859373685,46.67464514447164,7.011872015095677,1.0,0.038913970281685493,35.584614196463725,4.345202796709835,97.1,0.0,7.78815798326539,3.1378317987631053,4.058798668853007,55.698383113193756,2.422553725923738,0.0,59.30241013434667,6.192965394637277,1.6491407506372875,0.0,78.23805543234857,0.9430727315448548,0.8571367312809574,0.0,1.8435887677987053,5.589556269722776,0.9411368502929608,0.0,-0.43004911771282234,2.788017924198211,4.262019706489292,23.04,2.692343877059389,-0.066361760561192,1.167467684429242,3.9769791689788967,1081.1,2.0,0.01349873117890097,3.191250427768555,1735.2220430511325,0.0,9.273922571219869,0.2699346640657005
"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",0.0,0.3333333333333333,1306.2231753945957,3.0625,0.016961663657881834,1.0,0.6220084679281462,10.0,1830.1138409322361,0.0,0.0,1779.2558920964057,0.0,3.7280674297576715,2.0,516.0,4.618802153517007,1.5326188647871062,1324.3459253468325,4.810108708111517,2.5298221281347035,5.965991691491101,0.0,0.0,0.5,0.16666666666666666,0.09999999999999998,0.0,0.24999999999999997,0.0,262.0,2.0,0.0,0.0,10.013229344516924,5.589948005591796,0.05555555555555555,18.548938071081892,4.718748048683948,0.0,0.052622977527775436,18.664183954265127,3.1779850955602047,40.46,8.691901917570458,6.136108318737482,1.9228602668486259,12.361997810859815,27.328367908530254,1.1992770304271927,0.0,27.328367908530254,4.341526515817609,0.683928165763371,0.0,20.664183954265127,0.5585975446127847,0.11219056898302066,8.0,1.9359498879405677,3.3709613917074557,0.2930331482911934,0.0,-0.03638694801515862,2.1535627002873143,2.4054362343181035,13.432098765432098,1.08662408463393,-0.022859711378148774,1.0657378651666527,2.179926823060765,884.02,0.0,0.125,1.7767090063073978,1127.1355226496223,0.0,5.325443786982248,0.00037910557444190173
"InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3",0.0,0.28411531550902314,1787.3609866592565,4.487534626038781,0.010098571624427453,0.8,0.7539338936857123,7.0,2474.3297238867644,0.0,1.0,2366.4140360979927,0.0,4.343822550045997,3.0,897.0,3.1430484499089344,3.879176139868348,2198.0864042052003,5.485926328962996,3.5028275808835065,7.530244649601212,0.14433756729740646,0.0,0.4444444444444444,0.15137471507731048,0.0,0.0,0.29123337345177097,0.4999999999999999,318.0,1.0,0.0,0.0298142396999972,13.598093104382581,7.241229075605306,0.03896338106623301,38.28030975506795,6.687286639940688,0.0,0.0856566207643644,27.426523223187463,3.612062200536739,48.19,4.301377940831627,7.1976462241353865,2.2964966763320507,11.103130569342223,42.02213678047268,1.3892750161056588,2.0,42.471592368689564,5.260427090300152,0.8401813116316712,0.0,45.28154477611879,0.8953612441660602,0.29980229348020143,5.0,2.0969476585877036,3.724080100252796,0.4362462779642262,0.0,-0.1581256785052777,2.3295472897133305,2.647558011046765,17.355371900826448,1.6007674941488597,0.0022067190138574766,1.9988247399051255,2.6094056492085937,1101.06,1.0,0.2886751345948129,2.5264855622627214,1546.7771923535456,0.0,7.05078125,0.0065347620965180275
"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",0.0,0.10094035640093726,1806.7132104846849,3.753086419753086,0.04801333415735891,1.0,0.26011002862997024,5.0,2590.8973735911936,0.0,4.0,2510.558740905234,0.0,3.5301514251820527,3.0,1000.0,1.8470608540567026,2.1822472719434427,2483.3479330383643,6.554228032454445,0.6892975386095608,8.431343777197187,0.24639963991337221,0.0,0.5,0.37336658675622836,0.0,0.0,0.5238839208225469,0.4999999999999999,354.0,0.0,0.0,0.06383493057198578,13.718452945366913,7.980733053907491,0.11026098015248673,40.05477879060889,6.153313244082488,4.0,0.16428486809650827,30.422799154585157,4.1961058625139245,46.42,8.59684943990726,7.830624858692222,3.2168687202841553,11.150961920842484,46.290883768496,1.8999091324416968,2.0,45.35687405366042,6.963338844624458,1.323768775507605,2.0,59.19307241070136,0.7806309301424367,0.5638383407669422,5.0,1.564925634117588,4.747484218359665,0.7288342723656137,0.4999999999999999,-0.32387019262902017,2.509419517323083,3.71878944415337,16.84375,2.5112569688220088,-0.03235566096237432,0.8692450251837938,2.81212218283251,1219.07,0.0,0.029462782549439483,1.6602662128408059,1529.1279405492066,0.0,7.26643598615917,0.06372319347339907
"InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3",0.0,0.10059223176554563,1540.5449572959294,4.25,0.05922642652070441,0.8,0.2165063509461097,5.0,2094.8978330155032,0.0,3.0,2096.7228185983886,0.0,2.9849730108562795,2.0,791.0,2.4519058406769014,0.33333333333333337,1973.656095218018,4.7894657282956,0.31622776601683794,5.701779327751153,0.14433756729740646,0.0,0.4444444444444444,0.1853954059492991,0.0,0.0,0.1760310363079829,0.4999999999999999,291.0,0.0,0.0,0.0298142396999972,12.215276540911463,7.0751575996883185,0.04885962884556697,29.1528711129547,5.333853214890073,4.0,0.05592685384021909,24.308842539797254,3.718400132200042,51.75,15.708507034506837,6.784172181621433,2.4348777569656583,7.760465045340543,33.454411547331375,1.6845999248922245,1.0,33.232996744319756,5.273335214141969,1.016799292657894,0.0,32.973570272519034,0.8093991175710623,0.3057657625480494,6.0,1.4724697686526287,3.8728066643891497,0.5206086377712302,0.0,-0.14163675154643424,1.9562246397736505,2.6376622564743193,16.3718820861678,1.681013749337309,0.006793745076397581,0.7807419232273564,2.079400854635031,1064.05,0.0,0.0625,1.2469262443130071,1339.7398857454377,0.0,7.8520408163265305,-0.049954895533890986
"InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)",0.0,0.12922597714757444,2083.2682453252087,5.9904,0.3252356927254722,0.8571428571428571,0.6611631725147231,5.0,2938.3581945111423,2.0,0.0,3087.0821244223034,3.0,5.238825299529975,1.0,1884.0,2.041364622245428,5.502706666063763,2934.8048588133706,8.226499768200135,5.7829608274590205,11.818310784681573,0.0,1.0,0.46153846153846156,0.15137471507731048,1.4238139572284336,1.0,0.24521680334150076,1.9827032282500943,559.0,1.0,1.3547713154411867,0.0,15.145914163439675,7.768873957909844,0.03895811766527672,39.57446875807808,5.474830474753236,0.0,0.051633307348989355,40.55041057347948,3.597823964485775,150.95999999999998,3.965406456500188,9.341500956505168,2.240873115306912,6.484206429514818,53.865858782870994,1.4257392013823837,0.0,61.15331899102844,7.31070526155741,0.654964140128155,2.0,66.0539983989479,0.7817403931387432,0.9834765766378869,4.0,1.372672791000766,5.621761497519284,0.3211302220059894,0.09090909090909091,-0.8355869596007163,1.6616002968454402,3.298913979515184,23.28061224489796,1.943339249904204,0.8597291723889238,0.7525873589351055,1.8717311899583733,1323.12,2.0,0.022807522979332223,2.62773126635198,1797.4858670330457,0.0,10.15625,-0.7809038864201671
"InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3",0.0,0.24053127966631432,1764.5775404128908,4.308390022675737,-0.05943074708631679,1.0,0.7988694773754081,6.0,2535.420920195115,1.0,1.0,2458.5871106085197,1.0,4.855510258009742,5.0,1031.0,1.7898606233990695,6.86643562625151,2254.8092985940348,6.572747464592328,7.285211215166059,9.788144582117312,0.09622504486493763,1.0,0.5,0.25544867840851754,0.0,1.0,0.5296119842161168,0.0,350.0,0.0,0.5773502691896258,0.020412414523193152,14.61900970801575,7.616313730359366,0.04957908118985982,40.46926752487336,7.049973305814792,0.0,0.12011840064000719,29.422527265356827,3.3796451441749915,51.13000000000001,0.33333333333333337,7.3468546912610195,2.266029812377473,6.501596337207566,47.89948786923865,1.5081563689658708,2.0,51.72106701505919,5.883216807733883,0.8360246126968484,2.0,54.505439115151006,0.786514342290345,0.5300138444447002,2.0,1.9740896664918062,4.838728695358152,0.4695271750088361,0.16666666666666669,-0.3220806939187006,2.221004295399724,3.2073882569835304,18.340264650283554,2.105063827049813,0.06024507618816358,2.069415729368934,2.63168883202423,1219.07,2.0,0.25,3.064550236374831,1509.8797412572114,0.0,6.857142857142857,0.01663372928935039
"InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3",0.0,0.22956084295002502,1573.9249274668732,4.496326530612245,0.002241899624614902,0.8,0.6360827634879542,7.0,2148.5978524602506,0.0,1.0,1991.5327166203313,0.0,3.8197962246554247,3.0,802.0,3.6425698695984714,2.10257884474482,1866.1644944649058,4.629524768930443,3.0487964889276884,6.4743547253554405,0.14433756729740646,0.0,0.4444444444444444,0.16666666666666666,0.0,0.0,0.2492969859635601,0.4999999999999999,305.0,1.0,0.0,0.0298142396999972,12.541549954544525,6.7576156994247984,0.04268489762777637,29.567359847219166,6.16580284730682,0.0,0.06474780621140261,24.47475258374937,3.220286711829053,48.19,6.501331017482575,6.75451003776662,1.9113194074108135,10.63289429949252,36.1185955015965,1.2726588340516882,1.0,33.6162804503753,4.782311186591656,0.6900884113249889,0.0,30.665053589393853,0.8131777302757435,0.2732935338992903,6.0,1.7675923438699517,3.613706570092134,0.3501615016615641,0.0,-0.15325974020768907,1.828697944061782,2.3547604045218664,16.3718820861678,1.45804234090879,-0.0007261615351615448,1.8480530337597356,2.063255812101612,1141.05,1.0,0.2886751345948129,2.3282407804324703,1373.1736620276188,0.0,6.84,0.021000364789375774
"InChI=1S/C15H21ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)",0.0,0.08822955506419813,1494.0521166638796,5.0578512396694215,0.07269719200655289,1.0,0.25269707713870015,4.0,1992.2449433531647,2.0,2.0,2230.36175938855,1.0,2.7237174223842078,4.0,777.0,4.807004719242434,3.838519496373775,2142.5491480112305,4.300023001191071,3.8836300570640945,6.314827780507259,0.0,1.0,0.5,0.06804138174397717,0.16666666666666669,1.0,0.13550875493085693,0.0,250.0,1.0,0.0,0.0,12.944260428306489,7.251681264012007,0.024056261216234408,29.981848581483632,4.701384223381189,4.0,0.04477897794478697,23.446864259605455,3.3198234840435896,52.9,6.410500163024189,6.2338371616725,2.2255460933748674,12.629186808448685,30.74758582183472,1.5327718833656916,1.0,37.53388104139695,4.748635890808403,0.8554774173584916,0.0,38.83792195953765,0.7376517643606616,0.40999588294361083,3.0,1.1508208578614152,3.8613557201203177,0.4317466290252216,0.0,-0.24533245085190952,1.6811502573981347,2.5920958256174855,18.05,1.4430915605784203,0.07655729064659172,0.5036325086104261,2.127288997751602,1301.05,2.0,0.0,1.2244777587917777,1321.295699804596,0.0,9.106508875739644,-0.08372785733081882
"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3",0.0,0.153112488222478,1395.4013025173338,4.496326530612245,-0.33376013573888497,1.0,0.4729720908304656,4.0,1912.3209999855956,2.0,1.0,2129.930420724366,2.0,3.4756357950365158,4.0,754.0,4.37438133228363,6.6787229180341185,2010.9094963098146,5.681056166031941,8.946677791880681,8.444936634553061,0.0,0.0,0.5,0.06804138174397717,0.19999999999999996,1.0,0.17536647355387364,0.0,244.0,0.0,1.0920483450836267,0.0,12.596714615300463,6.386552366699459,0.024056261216234408,23.457856443440264,4.636302366511686,1.0,0.05887080950526719,22.491097662336724,3.146496120668757,55.84,2.3189837636060755,6.627231792082567,2.1889691867491177,8.05601959824992,30.487208207040048,1.271291806753716,0.0,36.760041445125395,5.11328135340895,0.6115104636314322,2.0,38.15155754799954,0.9199422045496665,0.6751354479006263,3.0,1.3581979713732415,3.595987655391958,0.2495877406934464,0.16666666666666669,-0.4017113274002839,2.019127471068159,2.1368066906224086,18.05,1.0710804652327968,-0.04652182083584062,0.6508882462119375,2.47780925577687,1301.05,2.0,0.0,1.357481353534161,1216.5887049461057,0.0,8.444444444444445,0.33311464343381747
"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",0.0,0.13551151132823672,1475.6573604323423,4.231404958677686,-0.1435967464883249,1.0,0.3282948529881084,4.0,1995.965197430054,1.0,2.0,2248.5241496016547,1.0,2.845270614883235,5.0,656.0,5.68563106330344,4.883593419305869,2160.61844714772,5.048761636860595,6.074668158633254,7.599637366371619,0.0,0.0,0.5,0.06804138174397717,0.0,1.0,0.1554376142423653,0.0,231.0,0.0,0.19999999999999996,0.0,12.828325015773515,7.052072839157878,0.024056261216234408,28.621868280207153,4.905190583146356,3.0,0.05182489372502708,22.446592370377125,3.4034058635292803,29.540000000000003,4.370485415918907,6.106698403033181,2.449519054054496,11.283207893809278,29.00032585667207,1.6270681103001654,1.0,37.588796838922235,4.960959519019024,0.7748626716367096,1.0,39.3946389412129,0.7973570819848511,0.43474732767110674,3.0,1.3445034664893756,3.7071495749047565,0.34637994526555826,0.0,-0.22194134828317486,2.097844360778295,2.112380823035562,17.05263157894737,1.0759979685482193,-0.08083447686270412,0.613974970059503,2.8262927226679455,1339.04,1.0,0.0,1.0959956700754365,1295.8232787325746,0.0,8.3232,0.17346796586886087
"InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)",0.0,0.029038476044111496,1390.781105032573,6.9788797061524335,0.17310245068458788,1.0,0.1642664266089148,5.0,1835.6822315593188,1.0,2.0,1875.0800104975813,1.0,3.0749299858263455,6.0,1066.0,4.102805092224529,3.4170296949658425,1948.6486225948702,5.921690046769912,5.730787318914967,6.697398842678742,0.0,0.0,0.5,0.08333333333333333,0.0,0.0,0.10703808753134778,0.0,336.0,0.0,0.8254818122236568,0.0,15.37058721607122,9.92871627319138,0.027777777777777776,37.23602328217533,8.376610415223608,1.0,0.02522911917955175,36.58948900927976,5.107472727223776,98.69000000000001,3.8198369101179934,6.051551559165341,4.458136166982699,7.224338524427779,47.27564201432473,1.9163283485613622,0.0,47.22102131976745,5.666866180176698,1.2302345691468162,3.0,54.78221644173814,0.7951048181278731,0.5712774402627999,4.0,2.244640534874591,3.4031046104021243,0.5970006063684652,0.8254818122236568,-0.41896528912610564,4.137682158344019,2.415053960319869,20.045454545454547,1.398424178865739,0.2870296941743116,1.7536234812820872,3.681110703532232,1654.07,1.0,0.13693063937629155,2.2817249667745,1243.4243190842644,1.0,9.333333333333334,-0.253193524607932
"InChI=1S/C15H31N3O2/c1-14(19)20-13-11-9-7-5-3-2-4-6-8-10-12-18-15(16)17/h2-13H2,1H3,(H4,16,17,18)",0.0,0.0,906.078062981213,19.058823529411764,-0.0077746299962520434,0.8888888888888888,0.0,0.0,911.7654737441582,1.0,10.0,825.555353617048,1.0,0.5773502691896258,3.0,1296.0,1.557996160300046,0.06666666666666665,776.7776960940333,0.4082482904638631,0.5,0.2886751345948129,0.0,0.0,0.47058823529411764,0.0,0.0,0.0,0.0,0.0,500.0,0.0,0.4999999999999999,0.0,12.879128224355926,7.839151950246763,0.0,22.62887897491133,5.2160290721507225,12.0,0.0,20.661003664119477,3.191889887870579,88.2,19.17822877738171,4.3129488288431155,2.0802302892174183,3.6645547561152525,23.016867803948525,1.3459449439352893,0.0,18.162729753806467,2.8729386684889087,0.8633384493120724,1.0,17.162729753806467,0.9193548541617687,0.37623664190426953,0.0,0.10995660140686185,1.9064744144215575,0.5479724719676446,0.0,-0.25710779206343637,0.07775105849101828,1.2596926389478171,20.0,0.8282372072107786,0.10671490767362082,0.15550211698203656,0.054978300703430925,2120.05,2.0,0.0,0.8164965809277261,917.3922798913004,0.0,15.39,-0.02923956026673265
"InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3",0.0,0.1912008980191571,1893.4272035165598,5.795610425240055,0.10169807470673228,0.8333333333333334,1.0439057164788617,10.0,2698.536283812796,0.0,0.0,3003.1668567162906,4.0,6.076391287033055,4.0,1865.0,1.7146477942842662,7.146354273240905,2861.7944542877017,8.34957570833313,1.6145145764060236,12.747069098533807,0.0,0.0,0.45454545454545453,0.12359693729953272,1.4422495703074083,1.0,0.30819810856313856,0.0,490.0,0.0,0.0,0.0,14.921350167741142,8.065825970171495,0.04488959454956774,45.89894351001261,5.996671609435535,2.0,0.09174751019407372,36.32366713970742,4.2531221218932265,94.88,5.493185366329677,9.4638552775896,2.8161861489160747,15.398306902324705,58.5253606986856,1.9581872949662307,1.0,63.797529807097675,7.385529204239719,1.1222411748774717,0.0,70.0388478516424,0.6731536345548054,0.5572902261112743,5.0,1.8118238196622543,6.359846442098977,0.5603024256611325,0.0,-0.23358145648395798,2.2818927158746956,4.841421596792668,24.271105826397147,2.5947867321713614,0.04119306946176535,0.8954200331543609,2.7999934547928693,925.12,0.0,0.01349873117890097,3.334460226781184,1592.0673486320545,0.0,9.871281773931855,-0.009167450453078582
"InChI=1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)",0.0,0.10887170154600835,1881.1785765279496,4.345679012345679,0.06782841042271107,1.0,0.6528346840566898,14.0,2662.933093616876,0.0,0.0,2637.354513217149,2.0,4.1405270458782,0.0,1236.0,0.0,5.6300615247103645,2147.309832930752,5.683809542768188,0.0,7.6676901194706195,0.0,2.0,0.5,0.2256590099154985,1.5,0.0,0.36699239277239337,1.0,453.0,2.0,0.0,0.0,11.990843716185923,7.0095945691053885,0.07696460950454695,32.94558978316675,5.181571383041521,0.0,0.09767375606733605,35.36341970427968,3.473070974537989,107.69999999999999,10.880196949397208,8.172610197965113,2.276663525848708,17.231281999650932,44.32052900047429,1.5638893892871086,0.0,44.04540522185709,6.485177326071864,0.8286928017630417,0.0,38.0454052218571,0.8796488941384588,0.33042763431182415,10.0,1.159919899640266,5.403751346372587,0.49789880079022864,0.0,-0.12189491094207847,1.3531385782459713,3.667961014692548,17.8112,2.8221620414748196,-0.05958230063500897,0.660835286597837,1.5389749728093878,863.07,0.0,0.022807522979332223,2.389021570351868,1611.572458958111,0.0,7.486111111111111,-0.0037900857137306856
"InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3",0.0,0.08523685598060521,1423.2284931218119,6.282314764737696,-0.09311335787723034,0.875,0.7175304987566439,8.0,1912.313958735915,3.0,1.0,1889.3942848780503,1.0,4.800738455574492,2.0,1770.0,1.7590215389625892,5.040427309099509,1575.0954515170101,5.574824652616392,2.7071700608018765,7.23939582502841,0.0,0.0,0.4666666666666667,0.15137471507731048,0.0,0.0,0.2680257252461925,0.0,592.0,0.0,0.8254818122236568,0.0,13.889445479738155,7.333688396158655,0.04641167759027602,40.676938768416996,5.272633636919104,0.0,0.06073352459891507,32.354133680302404,3.2897557997510427,57.120000000000005,4.553759511506164,8.494587424902408,1.9764958161646466,12.674450830367531,51.80415132374113,1.220766692797226,1.0,52.853124551141455,5.887090115466912,0.5693345114979977,3.0,43.45953063974938,0.8954790011478068,0.9343817561228711,6.0,1.1477210930708919,4.774894185106157,0.31951389448533857,0.6082201995573401,-0.5341617498970638,1.1944560519016663,3.0108328747264594,21.301775147928993,2.147021076031379,0.020424934825947188,0.7288270330879316,1.2579608049617204,921.09,1.0,0.01349873117890097,2.7923847093989225,1248.2839599304107,0.0,9.273922571219869,0.10549946004047857
"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3",0.0,0.14525283239582457,1688.5301202186286,3.8548483045806066,0.01945424551863035,1.0,0.7333020203377639,10.0,2362.888955725829,1.0,0.0,2526.1883011308605,1.0,4.379193901140326,2.0,876.0,1.7092216309750012,2.7820808696020616,2229.1352587351075,6.6341322791622765,0.9177444289624634,9.03979687440508,0.0,0.0,0.5,0.16666666666666666,0.33333333333333337,0.0,0.24999999999999997,0.0,320.0,1.0,0.8164965809277259,0.0,12.857405949186605,7.1542648331147225,0.05555555555555555,38.7493069223204,5.317537987688033,1.0,0.09077185661264897,27.231909187406444,3.5987882847358583,46.53,9.93191958554031,7.574538968643415,2.2720649938680486,15.579198482562118,41.57410345608871,1.5942706022737974,2.0,47.34484842302735,5.6462643699419734,0.9455674062891666,1.0,41.552828958732086,0.693700328490539,0.4286653824619332,8.0,1.5047060714172025,4.345820236192437,0.48922498023032873,0.0,-0.19572682099951513,1.810206108446215,2.8958352740870965,17.355371900826448,1.8399148359345288,-0.08703658239480298,0.8165029046550449,2.079939032656195,876.05,1.0,0.02795084971874737,1.6663745938813082,1450.4997192650758,0.0,7.513007284079085,0.12369010092665739
"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3",0.0,0.3264778307917527,1902.0367562593592,4.487534626038781,0.05536065457203031,1.0,0.3849001794597505,10.0,2643.6973836112575,0.0,0.0,2704.9655488914445,0.0,3.3769604984117834,1.0,932.0,2.9511517858675242,3.3416253097913438,2513.657639089336,5.782616911838702,1.8851683592050574,7.509694060170266,0.0,0.0,0.5,0.16666666666666666,0.0,0.0,0.21407617506269555,0.0,376.0,0.0,0.0,0.0,13.914329260717407,7.43434481380939,0.05555555555555555,45.687787794628235,6.889884114447178,0.0,0.05475547553630493,29.18367982684454,3.880251092208158,18.46,8.691901917570458,6.953259189238615,2.9190644700930193,15.62412890943152,61.32252955039088,1.8069880308561501,3.0,45.038991745158825,5.71030784657613,0.9589122989542943,2.0,56.08543162752227,0.6655906225770238,0.43133158616851675,8.0,2.2335129423230224,4.308072273980099,0.6843522096478424,0.09999999999999998,-0.24181820174969232,3.582944364536832,2.7041564573847516,17.355371900826448,2.219419267717588,-0.0027622277947312937,2.243094353964321,4.089472042350446,949.05,0.0,0.420848788312271,2.203832072446573,1633.5625514135215,0.0,7.513007284079085,0.03421776791773822
"InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3",0.0,0.7803300858899107,1511.807254224259,3.925619834710744,0.034538120110302925,1.0,0.48864194209635614,12.0,2144.4817905507216,0.0,0.0,2156.9483933045663,0.0,3.9607797905492634,0.0,1003.0,3.1865543024845535,1.5326188647871062,2008.5827806168215,5.99977154134561,1.2649110640673518,8.015765493106617,0.14433756729740646,0.0,0.5,0.2687287392826324,0.0,0.0,0.3010310363079829,0.4999999999999999,357.0,0.0,0.0,0.0298142396999972,13.078179205601135,9.630382379886369,0.07663740662334476,30.551941237862344,9.574095536549812,1.0,0.13595413621330754,31.707886989812245,8.079186573580696,27.96,14.39241348172369,8.100208418613231,5.937601986284942,14.420790978150979,44.62602298452809,4.099582751834368,0.0,44.41060101505138,6.3422534546671,2.797408901819123,0.0,40.068863191750786,0.8446698478949983,0.3065922795796611,10.0,5.328581801812229,4.768725218112972,1.5580253369579378,0.0,-0.16756884327411095,7.299064211734418,3.4545853043860952,16.84375,2.153884169852546,0.007361613683155646,2.4084630304872916,8.261935701807175,1059.06,0.0,0.2651650429449553,1.762915636344658,1277.4629788430561,0.0,7.26643598615917,0.0052972941544664484
"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)",0.0,0.0,1284.8511215450276,6.57439446366782,0.05596291408737579,0.8571428571428571,0.0,11.0,1644.359719629121,0.0,0.0,1527.9632475141275,0.0,2.299585429572178,1.0,1221.0,2.558275406664157,3.7367124682613144,1334.8256442426798,3.6162710011463597,2.2689233908192357,4.283652644255995,0.0,2.0,0.46153846153846156,0.16666666666666666,0.12499999999999997,0.0,0.26011002862997024,0.16666666666666669,458.0,2.0,1.074569931823542,0.0,12.224153116444567,6.5049959227513705,0.05555555555555555,25.817836744716743,4.431300343735348,0.0,0.0639632078184383,25.657279595517167,2.66047390804836,83.64000000000001,7.104576978771392,6.840439865453467,1.708811792234233,13.166037001663653,35.091696146335266,1.0116615000311053,0.0,31.653827416143187,5.574261029926447,0.46684440372829505,2.0,31.03738301142705,0.9002479613364485,0.5456282691371017,8.0,0.6240830377065062,4.0263546717717835,0.20211660534622397,0.16666666666666669,-0.4976490994130449,0.7669399409395632,2.680867712944629,18.340264650283554,1.540203214628628,0.3668547102955876,0.4654289050034024,0.719523736531664,1059.06,2.0,0.0,1.4783978394802333,1154.2403154578126,0.0,9.333333333333334,-0.15322164197455007
"InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3",1.0,0.1521356159105092,2057.220720948042,5.093425605536332,-0.12118107696735278,1.0,0.7991256033224959,2.0,2993.3058402185516,2.0,1.0,3255.2171480120855,1.0,5.07971830488875,6.0,1409.0,1.71158246433825,15.162819592332434,3564.817599645081,8.160388913949966,6.767527985094387,13.446963918669228,0.14433756729740646,1.0,0.5,0.12869425449598476,0.0,0.0,0.2295479405330812,0.25,346.0,0.0,0.4999999999999999,0.13693063937629155,15.10151189030426,8.740502423691764,0.08244074454751946,41.90687240729811,7.081168900395439,3.0,0.10737928996983126,34.90949963085122,4.598555470536961,76.32,1.0259855680060181,8.431302694183227,3.5994567706900504,7.61990015101359,56.80587238281322,2.3774789245829036,0.0,55.963111614469035,7.122647352657404,1.677507752024705,1.0,73.97377064848526,0.9406005945772318,0.971291314735555,0.0,1.7089062030754738,6.0006783187015555,1.0126517319406076,0.0,-0.5515684695266564,2.6766443482752984,4.832877264111267,22.290809327846365,3.3822907997418814,-0.02414259420700537,1.0960649904722,3.630264591839743,1286.1,2.0,0.01349873117890097,3.1222148340397067,1711.438207307021,0.0,9.0,0.23613669337544613
"InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3",0.0,0.11399330701931004,1365.2284868394781,3.75,0.002931827879354959,1.0,0.3677112307509448,10.0,1817.4960595391851,1.0,0.0,1875.411616227296,1.0,2.4787413465443877,0.0,575.0,3.4766573169960213,4.242640687119286,1727.7181145087889,3.669451998405057,2.5557724169850897,5.679893446535588,0.0,0.0,0.5,0.20412414523193154,0.0,1.0,0.11785113019775793,0.0,231.0,0.0,0.0,0.0,10.706314847049708,6.009550742812185,0.06415002990995841,19.134449336817426,4.48704476592692,0.0,0.037037037037037035,19.830637776673903,2.953535300143917,20.310000000000002,13.995261637820166,6.047011184234143,2.026780958522422,14.270840584208473,26.051735507379625,1.4204207974383083,0.0,27.66073177489115,4.726079301661239,0.6620081374512867,0.0,27.99309564125204,0.6905203039480028,0.2077223478627389,10.0,1.021577043186126,3.8824020753652406,0.3764809267936212,0.0,-0.12873137992701925,1.3030438367385018,2.071697520728922,14.409972299168976,1.4343274622960671,0.048727707394708344,0.5409302987980305,1.6816304699885067,990.02,1.0,0.0,0.970227867507653,1192.9593997229313,0.0,6.9632,-0.024456488799591336
"InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)",0.0,0.04149091315755669,1979.8278230125186,7.650520597555455,0.7462094674908458,1.0,0.1642664266089148,5.0,2709.4198812430973,3.0,0.0,2685.0421586851944,3.0,4.004504267557358,1.0,2240.0,2.300769467504714,5.032329087512274,2642.8871297912374,7.04836771392394,3.535392805108905,8.685058430589736,0.0,1.0,0.5,0.15137471507731048,1.310370697104448,0.0,0.25137565482875424,2.3811015779522995,633.0,1.0,1.7320508075688776,0.0,15.444192313279794,8.103168111294572,0.04221153450751842,40.98895749234255,5.627721571434549,1.0,0.05177082918530336,41.716048728203276,3.6021008249268767,156.61999999999998,4.391908019178945,8.948948551466238,2.367921624383023,9.808575099261317,52.14029693003018,1.4656647982528892,0.0,55.32053214344069,7.492467739033456,0.7515093964477839,3.0,61.46794078510062,0.8805417775595552,1.0662016093802222,5.0,1.08291714904129,5.398595281215269,0.38977609692474696,0.3605623925768521,-0.779549873377192,1.439476246838382,3.643584746405662,24.271105826397147,2.257676840940796,0.5968973718433267,0.7158173433361654,1.4873692279092918,1453.12,2.0,0.03606186020065962,2.6466060420272917,1740.5754137584688,0.0,11.4075,-0.7039169424560265
"InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)",0.0,0.47219305677565093,1663.4803888219747,3.347107438016529,-0.15058867924854455,0.8,1.0539859550893242,3.0,2435.116489356311,3.0,0.0,2433.1496331441494,2.0,5.610833767458125,4.0,869.0,3.0140652692883423,7.533106661298033,2037.5263519471575,7.518798093462996,8.769367571346544,9.593946307567697,0.08333333333333333,1.0,0.4444444444444444,0.33093309327558146,0.14285714285714285,0.0,0.6081935162315062,0.4999999999999999,304.0,0.0,0.5345224838248487,0.02795084971874737,12.981359543650052,6.899243866346266,0.09353085301824399,24.043367709175797,5.788233298076185,0.0,0.1573297905390402,23.99309564125204,4.025893055385302,67.76,1.6509636244473134,8.000656836144993,2.2058667213060494,8.073660071953368,36.68127846436441,1.4329147693515558,0.0,40.53965287957069,5.703302809115292,0.8467957949367504,1.0,35.318283259636644,0.7939644802909872,0.5359510864821335,3.0,2.622356398354783,4.366898040394522,0.4786065555386627,0.0,-0.3474456859761197,2.485224395394395,3.1152228555289727,17.355371900826448,2.0894945623777894,0.1398378805779385,1.2287351993653275,2.540208761901065,1344.05,3.0,0.07216878364870323,2.1487749557879363,1404.4185763031683,0.0,6.629935720844812,-0.03935771771136755
"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",0.0,0.849341649025257,1617.444549902746,4.733382030679328,0.0032314611811160923,0.8333333333333334,1.4356601717798214,5.0,2235.0222235576616,0.0,2.0,2051.626513801464,0.0,5.1870520096335335,4.0,963.0,5.414952055367474,0.33333333333333337,1709.5342440553025,5.412880311693203,0.948683298050514,6.308966966293903,0.14433756729740646,0.0,0.45454545454545453,0.1853954059492991,0.0,0.0,0.19328993474019518,0.4999999999999999,376.0,1.0,0.0,0.0298142396999972,13.508169759724915,7.4716042090950445,0.04885962884556697,30.567359847219166,6.937547355589412,3.0,0.061679819984289855,25.47475258374937,4.2787068383208355,48.19,9.971358069579646,7.264394989883981,2.4017889740519065,6.610379681020923,38.28450554554861,1.6529849125684433,1.0,35.45009851719485,4.775355206405305,0.9806349598687542,0.0,28.33268972303296,0.9464783560720426,0.28167336846090424,6.0,3.1721301498666716,3.5513668894763324,0.505070495577124,0.0,-0.14542828965219848,2.9376169728637103,2.2726690217807266,17.355371900826448,1.3756634353735155,-0.013193552765596007,2.0334003066785526,2.9319778978493507,1516.05,0.0,0.30590169943749473,2.6754768156519497,1417.1171689316727,0.0,7.05078125,0.016911505182458982
"InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3",0.0,0.08822955506419813,1533.6741121987077,5.289795918367347,-0.22429018751330151,0.8,0.25269707713870015,4.0,2049.2874650000604,2.0,2.0,2320.9467976440123,2.0,2.7881754749548935,6.0,888.0,5.307135548221647,4.2514150020859685,2265.6638093371967,4.643995680382755,3.5226725117147493,6.874037262492458,0.0,0.0,0.4444444444444444,0.06804138174397717,0.19999999999999996,1.0,0.13550875493085696,0.0,296.0,0.0,0.6324555320336759,0.0,13.573436599420846,7.745823499333708,0.024056261216234408,31.3963373157481,4.817770441464287,5.0,0.04477897794478697,24.77868434750969,3.471405421454802,46.61,7.292053239952758,6.612495760942524,2.4058879001650264,14.218782085200822,32.2727969132977,1.60089432350723,1.0,40.14225843598885,5.21059325649775,0.9107516216092272,1.0,42.22500482865847,0.8630111740099932,0.5429071121015819,3.0,1.152302291936941,4.048262692876342,0.4528696303873804,0.0,-0.2863232507214678,1.7641011326426426,2.64796282795089,19.047619047619047,1.5238767794695034,-0.06414152926600689,0.462558073709305,2.222280036336828,1429.05,2.0,0.0,1.1049046029227276,1353.0526327141263,0.0,9.9039780521262,0.22238269037483502
"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",0.0,0.04488959454956774,1093.3973308896213,6.549346016646849,-0.32456642123220697,0.8571428571428571,0.24800564528543081,4.0,1343.4215191292028,2.0,4.0,1391.4844907349734,2.0,1.9454828300717864,4.0,912.0,3.5530835926244406,3.965406456500188,1276.855136405724,3.0981415751581394,1.2495759747681023,4.374484688693853,0.0,0.0,0.46153846153846156,0.08333333333333333,0.19999999999999996,0.0,0.09622504486493763,0.0,370.0,0.0,1.2649110640673518,0.0,12.185034925733243,7.1354106816800735,0.027777777777777776,23.097876142163784,4.524528945358463,6.0,0.027777777777777776,21.99255186279538,2.828986598940964,52.60000000000001,10.342424110755497,5.86270049661761,1.6130257701644908,11.946650334767769,27.541489933877276,0.9698623115725112,0.0,29.985103725590765,4.46201831401135,0.5193414071415982,2.0,31.313471634121022,0.7356412341056227,0.5453363765634008,4.0,0.5053913347111423,3.3180796246416233,0.2856084780618569,0.19999999999999996,-0.36381820335343673,0.6594223067318924,2.075091972771546,18.05,1.2419672603109615,0.19381859007034985,0.22767090063073978,0.7147040245754992,1384.04,2.0,0.0,0.7435700477669405,1005.4638169709318,0.0,10.6875,-0.03252547387983838
"InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3",1.0,0.15247624508037058,1966.2837117477595,4.487534626038781,0.13817817075893368,1.0,0.3774254984524409,6.0,2764.0219765237157,0.0,1.0,2840.1607416277,1.0,3.3680452224175847,5.0,896.0,4.0975146675802705,2.3811015779522995,2676.7612598216274,6.189608217584873,5.341765867944367,8.213229728363755,0.0,1.0,0.5,0.1576176281715213,0.0,2.0,0.21791486063031223,0.0,328.0,0.0,0.0,0.0,14.145842344679632,8.16397356787825,0.07537628514420114,28.982162977820394,7.260562233112822,1.0,0.09803760411904293,27.0011178516821,3.9146183803031125,61.209999999999994,6.945629181536277,6.597280758937607,3.3371479868231986,6.868525910377229,41.33052314201576,2.2767670958566413,0.0,41.66932805854663,5.9800894875401145,1.34954232875523,0.0,52.148525022200914,0.8771822265461217,0.3445263872033039,5.0,1.6906836884125878,4.339006017783944,0.7701531296374102,0.0,-0.3176774505468265,3.0215818370075165,3.0393070245074734,17.355371900826448,1.8122248546888815,0.3489249719604319,1.810460862373636,3.7241341424181678,1605.05,2.0,0.22360679774997896,2.6669708027754284,1690.659461125931,0.0,7.05078125,-0.32139094552624314
"InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H",0.0,0.213764882173384,2049.927958004181,3.440470801267542,0.15762340986095474,0.8,0.6882581850854781,10.0,2945.774570504518,2.0,0.0,3230.1644634686268,0.0,4.194865058919996,0.0,942.0,0.0,3.539529195983115,2997.2950293183617,7.246326467229442,0.0,10.712557039321625,0.0,0.0,0.4444444444444444,0.2687287392826324,0.0,0.0,0.30103103630798284,0.4999999999999999,333.0,1.0,0.0,0.0,12.960280585641124,7.366363519191477,0.07480056452854308,38.92032945379147,5.6679385485705085,0.0,0.10039436109914274,28.90036098873054,4.085556958500767,44.95,14.005235112347425,8.29075686771784,2.807784800416182,18.031393240895863,43.49570265678744,1.9349359152268533,2.0,50.41613279270762,6.785838219180383,1.0291353192145987,0.0,51.83913138026858,0.6743754603514202,0.2932740295155373,11.0,1.760925703392827,5.468502597549595,0.5735224384332891,0.0,-0.16054172296522673,2.472508239591985,3.350922719724433,16.84375,2.249146604274208,0.10436235376544575,0.8216862028094621,3.0859831951113854,834.05,0.0,0.02795084971874737,1.5271287046478372,1720.2841909125518,0.0,7.26643598615917,-0.1784127393047831
"InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H",0.0,0.213764882173384,1915.556054837433,3.440470801267542,0.1634973528127409,0.8,0.6882581850854781,10.0,2764.693755190491,2.0,0.0,3048.3205507552802,0.0,4.194865058919996,0.0,942.0,0.0,3.539529195983115,2821.0521393320932,7.246326467229442,0.0,10.712557039321625,0.0,0.0,0.4444444444444444,0.2687287392826324,0.0,0.0,0.30103103630798284,0.4999999999999999,333.0,1.0,0.0,0.0,12.204351639622669,6.988399046182249,0.07480056452854308,32.70942368498534,5.231502768098524,0.0,0.07939633482085234,27.530375460817602,3.8335806431612833,44.95,14.005235112347425,8.29075686771784,2.6817966427464395,18.031393240895863,40.75573160096155,1.7992025396466511,1.0,47.67616173688174,6.785838219180383,0.8959733793321958,0.0,50.46914585235564,0.6739223849083643,0.33131040203519135,11.0,1.6154471099021652,5.468502597549595,0.503219446165573,0.0,-0.17248116802543723,2.357772890290073,3.350922719724433,16.84375,2.249146604274208,0.09835103709781652,0.6956980451397197,2.9292517932528934,834.05,0.0,0.02795084971874737,1.5271287046478372,1600.2273323757786,0.0,7.26643598615917,-0.17396295123901617
"InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3",0.0,0.36209908902822097,1614.4392963310584,4.609418282548477,0.03713924029586502,0.8571428571428571,1.496069277210589,6.0,2160.515960278412,1.0,0.0,2147.0401942230774,1.0,8.00644415108027,5.0,1966.0,1.267532674212861,13.46116800190802,1825.2615985030359,9.741532881013658,6.60258996536667,12.90022557565739,0.49619373186936827,0.0,0.46153846153846156,0.9433476265215752,0.0,0.0,1.3787748372439195,0.0,566.0,0.0,0.4999999999999999,0.4072292788290107,15.035298899775421,8.011666385744004,0.5101648194914502,46.776196952229235,7.211578086792877,1.0,0.5673464285759402,35.02054235151188,4.867464613257373,26.3,0.19999999999999996,10.294831924245855,2.7031483042994138,6.093231705761399,58.58005488971948,1.7658831515057865,1.0,72.01447998062946,6.666672281558999,0.955172979279462,1.0,56.51026009115205,0.9087819854144504,0.8670117153922108,0.0,2.956716692379668,4.71191413532887,0.40791925812883534,0.0,-0.3733980474761628,2.8522386317395787,3.2865389058109273,23.28061224489796,1.8300601666684744,0.009345059544082254,1.8385288244842846,3.1419771419803806,1062.1,2.0,0.18016539784556762,4.028944799134871,1342.4403797101052,0.0,8.024691358024691,-0.10343992350051451
"InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3",0.0,0.14525283239582457,1951.6496213322757,4.308390022675737,0.013519239105683124,1.0,0.733302020337764,10.0,2718.209212405272,1.0,1.0,2865.598483228514,1.0,4.588409724436193,2.0,993.0,2.4688535993934706,3.9142451468674544,2612.853059353516,6.982567307030032,2.92173645813173,9.56938973649521,0.0,0.0,0.5,0.16666666666666666,0.33333333333333337,0.0,0.24999999999999997,0.0,337.0,1.0,0.8164965809277259,0.0,15.387784623382181,8.378953309204377,0.05555555555555555,110.83958868925365,7.009610702613639,0.0,0.13688672289577397,35.63371883081943,4.219475112015233,46.53,8.691901917570458,7.6778090435406865,2.6125702519484295,15.589845755144031,58.70981472004726,1.9431819453071835,0.0,63.148467709853335,5.863288108957942,1.2819319409622911,1.0,51.286730579277645,0.7063755683938497,0.40281330660028725,8.0,1.936643845828225,4.499431618934148,0.6516177091082072,0.0,-0.1791664101121544,2.170812508001186,3.014449289972617,18.340264650283554,1.9277560715106714,-0.10078846629822581,1.3288943627493108,2.561927530162945,1059.05,1.0,0.02795084971874737,2.074622884345171,1688.4239971265865,0.0,7.7134986225895315,0.12902864759690968
"InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3",0.0,0.14525283239582457,1787.0805102091213,4.308390022675737,0.023498449004339176,1.0,0.733302020337764,10.0,2507.5106326562495,1.0,1.0,2666.3652987874743,1.0,4.588409724436193,2.0,993.0,2.4688535993934706,3.9142451468674544,2432.452296966919,6.982567307030032,2.92173645813173,9.56938973649521,0.0,0.0,0.5,0.16666666666666666,0.33333333333333337,0.0,0.24999999999999997,0.0,337.0,1.0,0.8164965809277259,0.0,13.727649437189683,7.5488857161081295,0.05555555555555555,39.7493069223204,6.051131205974229,0.0,0.09077185661264897,28.231909187406444,3.666096716617732,46.53,8.691901917570458,7.6778090435406865,2.335881054249679,15.589845755144031,43.90619543322127,1.6450907636845742,2.0,48.344848423027344,5.863288108957942,0.9894880240772383,1.0,43.88492093586465,0.7071258513077793,0.4234723154415622,8.0,1.6171506802817555,4.499431618934148,0.5152654717464237,0.0,-0.18579620591510215,1.918836192661702,3.014449289972617,18.340264650283554,1.9277560715106714,-0.10360954258662611,1.0522051650505608,2.2177214822572084,1059.05,1.0,0.02795084971874737,2.074622884345171,1536.2892269263075,0.0,7.7134986225895315,0.13401866358334602
"InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)",0.0,0.06619656876966108,1398.6032024771753,5.7856673241288625,-0.17516006854630706,0.8333333333333334,0.4978909578906803,10.0,1875.1994274679394,1.0,1.0,1855.2297099947716,0.0,3.628047263950391,3.0,1252.0,2.3415877027479626,4.750060518533816,1701.3542979091428,5.858964224553007,2.708700243583464,8.019890093006016,0.0,1.0,0.45454545454545453,0.16666666666666666,0.0,0.0,0.2076303192968934,0.0,419.0,1.0,0.16666666666666669,0.0,12.632721323198094,6.981011521006022,0.05555555555555555,29.41505078948632,5.142714441665354,0.0,0.05154060794343947,27.073995132334055,2.897773656459687,41.82000000000001,7.739100397049802,7.06395342835382,2.006339678523494,13.959291981899622,42.96395503397419,1.2064392521788339,0.0,38.815898287535525,6.113587580730354,0.5640617205419585,1.0,42.44680719631017,0.9564699387615315,0.5347587448776666,8.0,0.927522769777513,4.6449709630675855,0.29854541856633987,0.0,-0.31561809648813777,1.2176189366446648,2.7368944261358004,19.32638888888889,1.7899222014897909,0.08607307110203254,0.7067571281875515,1.2131438756037614,1094.06,1.0,0.01349873117890097,2.6721581387933933,1224.837122797876,0.0,8.392733564013842,0.004433478021781099
"InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3",0.0,0.1662976476073716,1625.3389240474628,2.88,0.0012732496013436409,1.0,0.40432871486274263,12.0,2290.732792197686,0.0,1.0,2198.4926117641453,0.0,2.9724024087595398,0.0,688.0,4.429569241675091,2.94168275343288,1844.7895373682554,4.860472095503201,2.746356191876157,6.798334144929067,0.07856742013183861,0.0,0.5,0.45198082782091165,0.0,2.0,0.5323514348440653,0.0,314.0,0.0,0.0,0.03333333333333333,11.322630421275429,6.558283686065935,0.16415002990995842,19.71996060255296,4.87072913539534,0.0,0.1813793772753165,22.024708033998266,3.7508021130808644,6.48,14.438357614013219,7.235025676445528,2.5759641283558876,14.330625692125869,30.32945546544357,1.7229003140841206,0.0,29.99709159908268,5.8915318955967395,0.9242600904685757,0.0,26.32945546544357,0.9548280619985697,0.1213511582142999,10.0,1.3908056736226764,4.672908045793124,0.5450399741393889,0.0,-0.036332529870588846,1.9209834956475877,2.8604000348185212,13.959183673469388,2.049721254399334,-0.058658143548925734,0.5341137537229793,2.2831145662419283,1102.02,1.0,0.0,0.9903990397689926,1379.8003795055563,0.0,6.185493460166469,0.03352757920320964
"InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)",0.0,0.4865243238971654,1917.74530423347,3.2544378698224854,-0.17861898144900662,1.0,1.1771770070456742,7.0,2850.8418240315827,3.0,0.0,2884.028661347126,2.0,6.05150057994112,3.0,1103.0,1.8321318925002794,9.748047918843575,2399.917935534381,8.259588195403241,5.647354322351659,10.951506147331731,0.08333333333333333,1.0,0.5,0.4017806004204932,0.6506976368304991,0.0,0.7221532945952452,1.1447142425533319,380.0,1.0,0.0,0.02795084971874737,13.122238982565358,7.374358490567076,0.11338980018898491,26.403348010452277,6.13000475662854,0.0,0.17062999057615683,26.99336753048037,4.369073916879472,91.12,5.085675264759767,9.031101966580334,2.5079685571785357,11.07453617205545,42.346006197086176,1.650229836026675,0.0,46.25988537135195,6.96611352532923,0.9680254898825116,0.0,40.25956829904607,0.8296012575082815,0.5372295475088709,5.0,2.664149461430876,5.649901344148448,0.5756229026354389,0.0,-0.2792380700924654,2.55706736363399,4.095047590514627,17.8112,3.0451410421644596,0.00550627946099078,1.1976613840496733,2.593870027673066,1258.06,3.0,0.07216878364870323,2.291064227464274,1591.9845258686844,0.0,6.718836565096953,0.041951534452717335
"InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)",0.0,0.08831176947673064,2162.9555862641323,6.25,-0.17105235381899175,1.0,0.428855364161831,8.0,2965.012892404665,1.0,1.0,2982.599207607311,3.0,4.558120284141771,4.0,2166.0,1.6370019379701746,6.652505146208698,2940.3896879337567,7.993647967383588,3.201873727518771,10.319825721031169,0.14433756729740646,1.0,0.5,0.2347080484106438,1.4238139572284336,0.0,0.40542033078536077,2.3811015779522995,642.0,1.0,1.402612594212688,0.048112522432468816,15.320401073192105,8.619423377631847,0.06626779572375283,40.214488456801604,6.464483081631068,2.0,0.08806015664337136,42.05186477393814,4.025648485559314,147.39,4.622355877329246,9.370352561661223,2.5718910502990266,12.052407023912991,54.36761478394339,1.4088281598304488,0.0,56.93442049608905,8.043795490126124,0.7806214605569979,2.0,64.08003945279167,0.6906194803416962,0.9374054014877565,5.0,1.3313468211677604,5.366679943870054,0.37828498718626496,0.33333333333333337,-0.6054054278969778,1.7512212845300823,3.720856941491048,22.68,2.056324989914116,0.3294167399817505,0.8998602782038092,1.7449780237625057,1548.11,2.0,0.025499585890087693,2.8143866639814794,1861.9932317883693,0.0,9.871281773931855,-0.19590862894785147
"InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)",0.0,0.0,1184.2612470159888,7.421875,-0.22357527395245,1.0,0.0,12.0,1449.5710012911816,0.0,0.0,1346.4822214579076,0.0,1.6543135219412244,4.0,1386.0,1.3899553267836322,1.2539716250878001,1118.6535292650085,2.309295860754471,0.5226045319355426,2.6587096308026887,0.0,1.0,0.5,0.1853954059492991,0.0,0.0,0.19001991384646116,0.0,555.0,1.0,0.646330407009565,0.0,12.436644828657784,7.096445800389574,0.05985279273275698,25.457856443440264,4.33228840400715,3.0,0.03577503060329883,25.657007706288837,2.6831564424693504,60.280000000000015,14.61628234426718,6.6985083084230705,1.7080545248957562,12.49448647997794,32.70430997991514,1.0499071437585463,0.0,29.708471324440136,5.21305684757535,0.46096266189457513,3.0,24.657007706288837,0.940404731627099,0.5710146017722795,9.0,0.4095911914909244,3.936960248039623,0.2703373543976232,0.4762203155904598,-0.3860509486672323,0.5083731522355562,2.286427500926782,18.340264650283554,1.6926843011316128,0.1242460820752724,0.2449489742783178,0.4903759546772961,1302.05,1.0,0.0,0.9010475702906076,1086.6170507858915,0.0,10.714285714285714,0.023259463641930905
"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",1.0,0.31950482521134693,2106.3348649544664,3.122448979591837,-0.061992401154015414,1.0,0.4828961349945813,12.0,3012.6442106887807,0.0,1.0,3159.6126867263165,0.0,3.387915127567186,2.0,744.0,4.526295643541542,4.2514150020859685,2657.2369797348606,4.697677829367113,3.7032604664994744,7.478922486502513,0.0,0.0,0.5,0.2120275878293181,0.0,2.0,0.37445124983759165,0.0,276.0,0.0,0.0,0.0,13.022431266284688,7.7811114116882045,0.08978821539962845,26.84771364100297,6.544526508770416,1.0,0.19614966891198068,26.33666200818864,4.9906307068257885,31.78,10.902585094763843,7.42314980014377,3.501116862201538,15.404693805070204,38.84241435047504,2.78763630677726,0.0,42.98348605641277,5.942727835696068,1.8870865728252932,0.0,35.00644721274162,0.7849339812551556,0.17224137791113456,8.0,2.3097194518572426,5.35469451972743,1.2344051310724586,0.0,-0.10506910460857471,2.679763914601005,3.8548982752814305,14.917355371900827,2.8857462103274463,-0.043449020424242014,1.00248285255328,3.764084716422502,1384.03,0.0,0.0,1.3106172175260458,1767.255372185424,0.0,6.40582726326743,0.1148650838915884
"InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)",1.0,0.2417810799922545,2147.7331084489097,4.158790170132325,0.11089667846597968,0.8571428571428571,0.3678936720494514,5.0,3001.852142097705,0.0,8.0,2868.9394958703956,1.0,3.5907515654521345,1.0,1238.0,1.5997765858146211,6.714464061793747,2497.151075693907,6.223671423161673,2.435543524621249,8.039169102360836,0.07856742013183861,1.0,0.46153846153846156,0.4332520885382792,0.25,1.0,0.631400850268485,0.0,478.0,1.0,0.0,0.09128709291752768,14.68551315764313,9.33859756521377,0.3496818358537954,39.10960161993364,7.716696216339083,5.0,0.375352015466451,31.786434668711415,6.126929371055118,78.2,8.245145489118542,8.336426195838781,4.580542591050106,14.997737703014263,49.59805923585465,3.0525532247259384,1.0,48.57232555896615,7.125309797343724,1.6099972158677334,0.0,46.444951798884524,0.798888836400244,0.3735556373486683,4.0,2.3131795564734383,5.190363630900835,1.0098505264148574,0.0,-0.30863802290876907,3.3968391274279597,3.22558532335972,17.8112,2.2519281536823996,0.2945971546430323,0.9885765508368249,3.808169421170127,1610.06,2.0,0.0,1.5705144316133834,1824.991530330931,0.0,7.92,-0.2586064316796215
"InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3",0.0,0.08893549463256195,1415.4081450468482,4.023374726077429,-0.07991716012417568,1.0,0.36839057184084634,8.0,1886.740550406613,1.0,1.0,1945.1887915234495,1.0,3.06384722233839,5.0,832.0,4.75412101085126,4.508797713853319,1607.0458045230332,4.695718546653891,3.603654166676405,6.013566278633699,0.0,0.0,0.5,0.15137471507731048,0.0,1.0,0.25137565482875424,0.0,327.0,0.0,0.33333333333333337,0.0,12.296725892317788,7.1016190518464875,0.051834038994012184,21.90891837235837,4.747892060998919,2.0,0.06752510166063609,22.49482173093903,3.4762587406025585,29.540000000000003,9.663088348076146,7.087627809307709,2.3317077386837886,14.166480815691,30.712467282270772,1.3541037439658132,0.0,34.486664428583396,5.553361883443118,0.606803254326256,1.0,29.822917750240958,0.7252991006051512,0.35116687715711126,7.0,1.1559581212570011,3.9634976997419984,0.36086460714888424,0.0,-0.18556934402270497,1.5594533588635198,2.3719898033168345,16.3718820861678,1.6977421518323348,-0.07689174931679117,0.4967868388231359,1.5971548156519286,1384.03,1.0,0.0,1.0642351136133454,1244.4191180194682,0.0,7.8520408163265305,0.17326055922882846
"InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,19H,4-5,8-11H2,1-3H3",1.0,0.05818147873643122,1750.1371865230742,7.183673469387755,0.00995975337767354,0.875,0.21269039581923277,4.0,2210.3571285103685,1.0,5.0,2331.068711254059,2.0,2.5543005727634744,5.0,1350.0,4.239789134267269,6.382406019435097,2223.566546902082,4.826845222283702,3.935230032844969,5.999051873419405,0.0,0.0,0.4666666666666667,0.05555555555555555,0.25,0.0,0.18246983613200962,0.0,489.0,0.0,0.3999999999999999,0.0,15.635424925688651,9.555632214964762,0.036084391824351615,39.52409035419811,7.571548921670014,6.0,0.07302049661560674,30.00726051018881,5.0146010454363585,80.7,5.754882217873108,6.738721598787949,3.844666512349862,13.190639897776567,38.45222391543376,2.1418783470138325,1.0,39.27511137090593,5.826312282011149,1.4547397735227325,1.0,45.6403662196455,0.8727085659966646,0.41938816003630164,0.0,1.6195993461499651,3.6928886443765565,0.8473434945653461,0.0,-0.09600252159426714,2.589870959538143,2.6493785430200156,21.043478260869566,1.5815046607433456,-0.034922088189229844,0.9993500601776564,2.7107147641087193,1895.06,4.0,0.0,1.2419815783955541,1591.1921942424028,0.0,11.536266349583828,-0.18426122448951332
"InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,18H,3-11H2,1-2H3",1.0,0.14151481206976455,1829.661906642938,4.996712689020382,-0.01703686799548487,1.0,0.2960237291525661,3.0,2444.9741541903313,0.0,6.0,2567.9329525786893,2.0,2.6806977047191163,5.0,1086.0,3.051660687919107,7.135937053093371,2340.74161641768,4.97807799372134,2.158655753783584,6.814322342979354,0.0,0.0,0.5,0.1576176281715213,0.25,0.0,0.23418670611994852,0.0,403.0,0.0,0.3999999999999999,0.0,14.46815131184136,9.574298607201188,0.21286108712098847,30.811140446349327,7.280361833336704,9.0,0.1704003844109144,28.055489870750716,5.69771755227656,80.7,8.316511288359914,7.111962250044261,4.630777315190244,16.48716255569281,35.83066807144268,3.591372486938234,0.0,39.661033958888254,6.212463304490197,1.9899332277359214,1.0,42.708336232514554,0.9128346526778145,0.3858473328066775,0.0,1.5895536607712581,4.683542542726525,1.3467966419975208,0.0,-0.07982350018140276,2.61138036764724,3.1129904470728267,18.340264650283554,2.0134175847699667,-0.050405390138950686,0.6285592482790583,3.326762322742952,2038.05,4.0,0.0,1.082515631902143,1601.949477667022,0.0,9.333333333333334,-0.13445650453064967
"InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3",1.0,0.06448843989604858,1640.7497677144936,6.57439446366782,0.04926119619058737,0.8571428571428571,0.21269039581923277,3.0,2102.474048137301,0.0,6.0,2225.6428856812854,2.0,2.5054850362945653,6.0,1139.0,5.450930124536751,6.382406019435097,2153.13884596687,4.830799364798832,4.582410205457443,6.026591889067912,0.0,1.0,0.46153846153846156,0.05555555555555555,0.25,0.0,0.18246983613200962,0.0,412.0,0.0,0.3999999999999999,0.0,15.078501614157851,9.434585943783677,0.041666666666666664,30.811140446349327,7.607393962924931,7.0,0.0843168067547614,27.055489870750716,4.985201939722667,81.03,4.645197053304386,6.37381015029103,4.0403412395967395,13.526297171348174,35.50045327599566,2.3331396990371727,0.0,35.991248754335274,5.690610961367079,1.6865719296766413,1.0,42.70833623251455,0.8910557418773292,0.40479865200816506,0.0,1.6644936623699176,3.6492725668677055,0.9367236149431422,0.0,-0.03245515468709301,2.7243145906471407,2.8541310751340063,20.045454545454547,1.5128472919422986,-0.12196067710368803,1.0342466884648291,2.9165136991494793,2139.05,3.0,0.0,1.241981578395554,1480.3250846470721,0.0,10.714285714285714,-0.17738170766895045
"InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)11(7-21)15-12(19)5-6-13(16(15)20)24-17(26)23-14(25)8-22-24/h1-6,8,11H,(H,23,25,26)",0.0,0.19041858943087564,2366.5515032925896,4.54320987654321,-0.07168409895463884,0.8571428571428571,0.4864677735007574,10.0,3370.3284800500123,2.0,0.0,3676.4690078289336,1.0,4.558215849410547,0.0,1601.0,0.0,10.871352112076437,3350.7199466355714,7.6943812572521,0.0,11.336090826824089,0.0,2.0,0.46153846153846156,0.20693027063286606,0.25,1.0,0.4820734703407453,0.33333333333333337,534.0,1.0,0.0,0.0,15.164798678563708,8.34155529596862,0.06152105559846917,52.12770899973415,6.438381868747092,0.0,0.13362412423796752,35.87656777293856,4.6143298744747305,89.05000000000001,6.874751299731616,9.574479096992091,3.240165937112222,20.344132181378853,55.392536371681,2.151373538037425,3.0,66.8491015983609,8.088867549145508,1.1957608904195915,0.0,73.75544250976841,0.8308450204558235,0.5548751984347733,6.0,1.9388018673168141,6.436944087595921,0.6318106005132924,0.0,-0.26148681921511674,2.7689934637156477,4.151605740911397,20.727040816326532,2.751281921480392,0.002406925901101498,0.9480545221245514,3.433406764865217,719.09,2.0,0.0,1.9272309479521736,1988.92232564721,0.0,9.0,0.009398208664371365
"InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)",0.0,0.09846287165340417,1653.528298105319,8.62809917355372,-0.21342959973591652,0.8888888888888888,0.8463526704200182,11.0,2262.3300410383013,1.0,0.0,2274.0290214463735,0.0,6.4200092663068205,2.0,3429.0,0.0,8.719504543107655,2053.788829872277,9.63953620449288,0.0,12.881706246939855,0.0,2.0,0.47058823529411764,0.13608276348795434,0.25,0.0,0.33963290016278846,0.4999999999999999,867.0,2.0,0.4289725894405078,0.0,15.804412050356438,8.318481680037005,0.048112522432468816,55.54713976490674,6.009299304282818,0.0,0.07806940566322716,42.26333112715649,3.579559326562464,83.64000000000001,3.484901523306771,10.29645424788857,2.2368117518496233,13.060928796991886,73.80608393306572,1.3060766361582854,1.0,73.23853512677704,8.445787802047882,0.602151041160334,2.0,77.22066376439426,0.6782894985894156,1.3425696473489386,6.0,1.278390862821942,5.789369940444688,0.2806001832007241,0.33333333333333337,-0.8888521846783389,1.4598424834634456,3.4460254702368793,28.238751147842056,2.0663775621483187,0.3371807008561354,0.8819646436539493,1.4976592159841648,772.15,2.0,0.027857543596971984,4.528647231850289,1431.2666327500895,0.0,11.620158267388588,-0.058338621924459905
"InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3",0.0,0.11571044069822253,1724.415845404777,7.828402366863905,-0.6168819466263247,1.0,0.8387271959984248,10.0,2355.909096509745,2.0,0.0,2448.914739957962,4.0,5.525870343404109,4.0,2719.0,1.1409915607043113,7.405347055847286,2200.429789908392,7.192362664499726,1.000090636015886,9.98253195001321,0.0,0.0,0.5,0.13608276348795434,1.1952660568975342,0.0,0.27685453761274204,0.0,737.0,0.0,2.516489381991354,0.0,15.951053644313214,8.561471644233979,0.048112522432468816,48.000345875039834,5.96944131246947,2.0,0.08173363960149149,38.62696691838775,3.7934528562440413,107.65000000000002,5.830032178604695,9.754966599080438,2.4122453540852415,17.361333309537006,60.7959037291541,1.5145110225460672,1.0,63.02305348563716,7.4382274959888655,0.757214720675714,3.0,60.596783303165026,0.8582060895416372,1.0515588292284102,6.0,1.331463278214277,5.986113969845051,0.4230991118340189,0.6082201995573401,-0.558466246512268,1.5049386471820472,3.865036613089768,26.253902185223726,2.7624500320393346,0.05917583667228896,0.7826825548298786,1.6505078293229993,1066.12,2.0,0.01349873117890097,3.2467322986755303,1492.0792493308263,0.0,11.743801652892563,0.22034109753468809
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"InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3",0.0,0.08893785393687476,1515.681583322681,5.5,0.15787622609019786,0.8333333333333334,0.3376731123622283,10.0,1997.7358144610475,1.0,0.0,2086.0081720206636,1.0,2.975243101074483,2.0,1234.0,4.2868295581021405,5.479913756094796,1840.0438107383004,4.5204641611818115,4.029493531971299,6.086257518859068,0.0,1.0,0.45454545454545453,0.16666666666666666,0.0,0.0,0.2492969859635601,0.0,411.0,0.0,0.8254818122236568,0.0,13.406115692058966,7.131979063775895,0.05555555555555555,26.457856443440264,4.8253688749048775,1.0,0.07264875199028918,26.712195393042443,3.31057130300256,57.120000000000005,10.11722978067133,7.712042448038431,2.135421515104431,15.384583662032908,34.26556669787767,1.3591708959790076,0.0,38.760206831819765,5.9651493294378035,0.6655179508299535,3.0,37.53458557512931,0.7610014630655793,0.5788917810083429,8.0,1.0173232315693252,4.726381350924649,0.34429487729947583,0.5723571212766659,-0.2943857288755466,1.2476940663895633,2.8018789571728644,19.32638888888889,1.7978746213800771,-0.04862000250264268,0.4750623547651159,1.3191654846665746,1343.05,2.0,0.0,1.0769033811002737,1334.693496199132,0.0,10.09573361082206,0.016819122018503323
"InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3",0.0,0.0716491164324047,1682.004018240229,4.11032990805841,0.12395918862839071,1.0,0.22451341401773972,10.0,2346.804065180439,0.0,2.0,2239.769945351448,0.0,2.8625514955296705,4.0,1127.0,2.211431924845817,6.939786589787909,1922.6312582448259,4.7069625003874,2.482449708330987,7.017922739656867,0.07856742013183861,0.0,0.5,0.3634023029066286,0.0,0.0,0.6386241776326167,0.12499999999999997,445.0,1.0,0.33333333333333337,0.03125,12.965827871043551,7.68579101911489,0.12158562673053959,24.26889867363485,5.8770696788239745,2.0,0.1666182378733415,25.661003664119477,3.6849155087241803,53.519999999999996,9.504183600810192,7.573322901752152,2.6052391530624606,18.274129743711672,35.82373341792594,1.8791095498261898,0.0,35.48720820704005,6.408331574460638,0.993622482304011,1.0,32.09974694615694,0.7638781092856495,0.3435326106742239,7.0,1.1492685795309217,5.581741730102825,0.6231132351010721,0.0,-0.12186070797853298,1.5183848707700807,3.7025380271713226,16.84375,2.8053082124904,-0.1519382194691099,0.7557064955133821,1.8582810306520585,1654.04,0.0,0.0,1.4441172996577414,1437.76089044344,0.0,7.7134986225895315,0.05730775980081683
"InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)",0.0,0.16578249576235804,1678.3789999364228,4.601177003168854,0.49918378991146006,0.8333333333333334,0.4659714601235845,7.0,2329.505849873658,2.0,2.0,2349.3483056774694,1.0,4.75842706107456,3.0,1387.0,5.7713511315691175,5.9316613030207,2077.921188873236,7.375162989267775,5.838287730159482,8.31999609235629,0.11785113019775793,0.0,0.45454545454545453,0.21030028017618946,0.0,0.0,0.36754684246220476,0.33333333333333337,437.0,0.0,0.75,0.026352313834736494,14.803821396487011,7.981861694046049,0.050408575050970905,27.817836744716743,5.835827286237201,2.0,0.07665619928831159,28.044559259403336,4.580810049960202,69.15,3.3453871708161738,8.79161230695934,2.4801876751769636,9.951232030100844,39.2624766999634,1.2796597810121961,0.0,44.010083648817336,6.726121590292116,0.6656971068897128,2.0,46.190718729572765,0.8870093062775308,0.5672355732020715,4.0,2.4538593059730327,4.597904675266887,0.34593017480652954,0.5723571212766659,-0.25432161055031316,2.781090688091788,2.9251612297784666,20.3136,1.937244202211642,0.033784620362403886,1.0834108446346837,1.9406586717997827,1849.06,1.0,0.125,1.831194275130568,1455.2821924324642,0.0,9.08734693877551,-0.3178167901280278
"InChI=1S/C18H24N2O6/c1-3-5-6-7-8-9-11-14-12-15(19(22)23)18(16(13-14)20(24)25)26-17(21)10-4-2/h4,10,12-13H,3,5-9,11H2,1-2H3",0.0,0.04786888798033326,1474.015763119344,8.710059171597633,0.04529583022940683,1.0,0.3832766380870198,7.0,1877.106473430629,1.0,7.0,2014.1157087472993,5.0,3.0863385141767408,2.0,1863.0,3.547376018092296,4.640391524350133,1967.271642330536,4.626203204836757,1.3508558966501503,7.0858343918109155,0.0,0.0,0.5,0.05555555555555555,2.0762182326925283,0.0,0.142717450041797,0.0,602.0,0.0,1.4358729437462938,0.0,15.103065478847434,8.704602221812818,0.020833333333333332,31.366774815798635,5.916279248530508,7.0,0.041870463805215134,29.542486186025045,3.827308664891071,117.93999999999998,13.228344608107925,7.445428425376139,2.5554840462433726,12.722423050636067,38.64487065640513,1.686302491198592,0.0,42.08884662957834,5.940122806066129,1.025879940206549,1.0,47.772143745246275,0.7399980514188476,0.38645658440831593,2.0,0.750617408034927,4.7070016806473625,0.6326426115941413,0.0,-0.13509244026913295,0.9846404051904717,3.4232603846968743,24.03846153846154,2.1930675064924925,-0.016535818040726312,0.42062973306178314,1.1755928208123212,1850.08,1.0,0.0,1.567714236957274,1330.1242717504165,0.0,13.223140495867769,-0.007558154559021811
"InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3",0.0,0.486932316250054,1636.993070045391,2.6030245746691874,-0.06313791707167025,1.0,0.8271567609706121,4.0,2461.255984298031,0.0,4.0,2071.7926880946166,0.0,5.355770870890706,5.0,819.0,6.393289082560952,1.7710301384923586,1477.5123240651244,7.63768326535766,4.391699879309807,10.07102950084895,0.16055713129702165,0.0,0.5,0.6542433491449191,0.0,0.0,1.3905025871841956,0.0,345.0,0.0,0.0,0.09269770297464955,13.109025320811675,7.8144886150496555,0.3665086457347485,21.548938071081892,7.064457623202407,4.0,0.7472514874641107,23.328367908530254,5.446479085572369,18.46,7.781824595193809,7.988213345607222,3.766192176776995,10.045436500656368,36.98882779419307,2.8596091319773462,0.0,34.0991128754689,6.1915633020683085,1.7061783988849502,2.0,23.992551862795384,0.8225480933439693,0.3326603915198931,4.0,3.4433297630859925,5.0575597729809125,0.6768833988943623,0.33333333333333337,-0.1404254273524486,4.402380007745895,3.208185008345027,14.917355371900827,1.680831514993089,-0.10677508011822812,1.5811205904819867,5.404206991836734,1924.02,0.0,0.1422588984322123,2.2477568839045277,1370.9711272104894,0.0,5.325259515570934,0.13217560948012005
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"InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3",0.0,0.113289590696194,1906.7909338065404,4.411458333333333,0.12199962208597198,0.8333333333333334,0.7262303056438509,10.0,2693.7382505487208,2.0,0.0,2806.7609959530005,1.0,4.52014023431119,1.0,1293.0,2.326011141369986,6.631975707865092,2533.8307381267055,6.6010262754365,1.5430818442170524,9.819488110638519,0.0,0.0,0.45454545454545453,0.24095096150485468,0.0,1.0,0.3239658952190839,0.0,436.0,0.0,0.0,0.0,12.840208266077386,7.294083306498557,0.07848669254525523,29.640581753945373,5.524731347873675,0.0,0.08869034262339118,28.575993111249375,3.740415199826704,20.310000000000002,13.678862229945004,8.500101905707075,2.598905860584437,20.39382445451898,45.248035572329435,1.8420377823042773,0.0,44.3176243772225,6.981113967484947,0.939470961971005,0.0,43.03726790746956,0.8736023790436388,0.4571502984725657,9.0,1.2948893720980215,6.014998874549004,0.576568706834605,0.0,-0.2554828028744451,1.6678795570839877,3.621705406582866,18.781065088757398,2.752159209183943,0.03800997288277073,0.7285801216060345,2.0848942807651802,1048.05,3.0,0.01349873117890097,2.596987055715776,1605.4650527095125,0.0,7.7091412742382275,-0.06192640791540465
"InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3",0.0,0.13535229573118218,1839.1808290443867,7.775206611570248,-0.6263720213823555,1.0,1.0053938626650916,10.0,2525.96909240255,2.0,1.0,2651.5364598316223,4.0,6.194525434040521,4.0,2924.0,1.9316093727653323,9.396251965294026,2416.463588409214,7.904924054839618,3.1672906001851984,11.111400087645393,0.0,0.0,0.5,0.13608276348795434,1.1952660568975342,0.0,0.276854537612742,0.0,762.0,0.0,2.516489381991354,0.0,16.821297132316293,9.020970783225847,0.048112522432468816,49.000345875039834,6.387872959061206,1.0,0.08173363960149149,39.62696691838775,4.069351942455803,107.65000000000002,4.668561346859533,10.317675941318253,2.539133301528494,16.412341804767326,63.12799570628666,1.6222968960710291,1.0,66.6872374399023,7.7730000443848235,0.7775950120871509,3.0,63.92887528029759,0.5897964426271829,1.036412426256186,6.0,1.5172595072994044,6.145594526035365,0.44322693904004856,0.6082201995573401,-0.5503328715433226,1.6733422551293318,3.876198990741086,27.24609375,2.857400919828665,0.06945770514807836,0.8897206423612262,1.8625175913973662,1279.12,2.0,0.01349873117890097,3.429461684871749,1589.1763634134818,0.0,11.9234404536862,0.2095527602582687
"InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-7-15(13)24(27)28)31-16-8-11(19(21,22)23)4-6-14(16)20/h4-10H,3H2,1-2H3",0.0,0.13535229573118218,1843.1511435693988,7.775206611570248,-0.6831864412044866,0.875,1.0053938626650913,10.0,2533.023849324969,2.0,1.0,2661.7195781270766,4.0,6.2034832518864125,4.0,2848.0,1.9083752598720507,9.61941906559801,2440.2507243712157,7.848101601105232,3.1972422511209277,10.943571085779933,0.0,0.0,0.4666666666666667,0.13608276348795434,1.1952660568975342,0.0,0.276854537612742,0.0,724.0,0.0,2.516489381991354,0.0,16.821297132316293,9.020970783225847,0.048112522432468816,49.000345875039834,6.387872959061207,1.0,0.08173363960149149,39.62696691838775,4.085554944638324,107.65000000000002,4.5373127775213185,10.333191336952286,2.4741049658256276,16.34833085711425,63.12799570628666,1.6310831182670724,1.0,66.6872374399023,7.707898344341686,0.8440910622330555,3.0,62.309196617992065,0.7450980068125573,1.036562705390896,6.0,1.525361008390665,6.11639220843023,0.42180888853235154,0.6082201995573401,-0.5497105872345155,1.6146436241333697,4.143713291910248,27.24609375,2.8047005860171694,0.07048963808488773,0.8897206423612262,1.8068373743318973,1279.12,2.0,0.01349873117890097,3.429461684871749,1591.8324623948663,0.0,11.9234404536862,0.19483747863327153
"InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3",0.0,0.03630852169962632,1709.3279488929497,5.9972838388411045,-0.14951013434023386,0.8888888888888888,0.25,12.0,2289.6844279027932,3.0,1.0,2235.759282599791,1.0,3.5709273243720703,3.0,2011.0,2.4999998121360814,5.957353664591966,1836.176678519089,4.879992733666361,2.4881525775382305,6.86026307773398,0.0,0.0,0.47058823529411764,0.21941609682128765,0.0,0.0,0.4264551241040792,0.33333333333333337,710.0,0.0,0.8254818122236568,0.0,15.064572975776233,8.46217250998523,0.06626779572375283,37.530786652565524,5.863306561122266,1.0,0.0940334941829761,32.941142212087826,3.694812816703185,69.48,7.441074575501224,9.037363290512145,2.4012461359944606,17.6330157247503,47.549483281892044,1.6007320969548464,1.0,47.8535667312639,7.107379806133499,0.746604860054159,3.0,39.88171771300602,0.8778778258196599,0.7407720447149014,8.0,1.0385957844378852,5.911565632386475,0.44241934651570447,0.6082201995573401,-0.3952658493778309,1.2255726182637725,3.6690494590417138,20.727040816326532,2.801151943199068,-0.15230884717768667,0.6728327251658482,1.3698876245722942,1375.07,1.0,0.0,1.7057854244149728,1497.6117086560369,0.0,9.97229916897507,0.27701514836021945
"InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2",0.0,0.10059223176554563,1927.6928815485778,5.019259259259259,0.027782346107682553,0.8333333333333334,0.2165063509461097,10.0,2622.4893065522883,0.0,2.0,2593.2317197707907,0.0,3.4179857127484987,1.0,1341.0,0.0,0.6850067105944414,2406.8474586502075,5.318267832459252,0.0,6.481927995945479,0.14433756729740646,0.0,0.45454545454545453,0.2874574785652649,0.0,0.0,0.24432097104817807,0.4999999999999999,456.0,0.0,0.0,0.0298142396999972,13.894921105673044,8.132287811618005,0.08093464380054619,33.1528711129547,6.215898383950286,3.0,0.07771732746177945,29.308842539797254,4.444569842982433,51.75,25.428553144173584,8.531172824884381,2.953387597401873,12.841628606795,40.45441154733137,2.0697968938464597,1.0,39.232996744319735,6.696377475365827,1.163411249101747,0.0,36.97357027251901,0.794476609688382,0.3073785136172292,11.0,1.6918858654739162,5.129627951986226,0.6706187045150133,0.0,-0.14078672810643766,2.159328650062396,3.208064427730025,18.781065088757398,2.2046581944655363,0.009310863179829975,0.8985930534251143,2.293657758349732,1297.05,0.0,0.0625,1.451050389544939,1664.6431325538474,0.0,9.08734693877551,-0.053734516128923396
"InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3",0.0,0.06638073746821957,1876.1096464544937,5.757785467128028,-0.15350146337809759,0.875,0.3031553154978037,12.0,2524.9325852137995,2.0,0.0,2463.7933465425904,1.0,3.7308382739432355,1.0,2067.0,2.7711973070939373,3.2421894499214665,2206.975038994783,5.723324983301669,2.0504382588506562,7.306000747868147,0.11785113019775793,0.0,0.4666666666666667,0.3180413817439771,0.0,1.0,0.4417470756934354,0.0,665.0,0.0,0.9085602964160698,0.03333333333333333,15.589136840465818,8.443970460071272,0.08583049857101765,38.890766953842004,5.875768493527432,1.0,0.11165574583427193,34.68867406647881,4.016741022521002,63.60000000000001,12.35678455440901,9.618745937686043,2.5846533740293527,16.307097158795504,48.328582345951666,1.6751784402344791,1.0,50.158314162709196,7.599293630625296,0.8639442819321304,3.0,45.8195195383107,0.7652104668372621,0.6805036629984822,10.0,1.1879545506961504,5.818958483608838,0.4419089000435728,0.6694329500821695,-0.4387533971408472,1.4389346344930267,3.7868281115621163,21.702734839476815,2.5006011241393478,0.08776608324184026,0.6234806314795585,1.5270472409256075,1507.08,1.0,0.0,1.500667067198169,1630.4366721547215,0.0,10.683760683760683,0.12124219150340644
"InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3",0.0,0.05535614074724536,1413.79104248492,8.099513250405625,0.0218576786607017,1.0,0.599679368558886,8.0,1821.8523567451846,3.0,3.0,1778.5648436348224,1.0,4.188947797172439,4.0,2356.0,3.235999658963206,3.4356919014728704,1533.2286365253751,4.9432811071211695,2.0377154727874145,5.851246263073695,0.0,0.0,0.5,0.16666666666666666,0.0,0.0,0.21844336196330358,0.0,754.0,0.0,0.8254818122236568,0.0,14.954222673459743,8.437608645295647,0.04929435192337454,34.96398886056821,5.737467707017779,3.0,0.04222285226570294,32.40236304086431,3.496822106764233,57.120000000000005,8.971061342282066,8.6440335876613,2.002041429111389,14.458017382120026,49.23270202199751,1.247877269546518,0.0,45.85911431109979,6.197391335394546,0.6281402799033398,3.0,39.26840267570024,0.8195288703980356,0.8888103714649287,7.0,0.8781646504186942,4.818836074497227,0.3614306407783843,0.6082201995573401,-0.5194389193361911,0.8831559389262429,3.274987909370131,23.28061224489796,2.240489237644665,0.04944450317028415,0.5722246966216464,0.8701881546325292,1602.08,1.0,0.01349873117890097,2.594139927568672,1268.956956140418,0.0,11.253462603878116,0.026379219199711874
"InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)",0.0,0.29742607050640246,2415.3497876988395,2.9512140788594343,0.25130230496709177,1.0,0.8100432089689482,6.0,3574.196234792695,2.0,6.0,3561.5875768115843,2.0,5.767191909036779,2.0,1537.0,1.4927753288936956,13.574505154828843,3282.2712928406054,9.286997148780628,1.6020135179554813,13.840870525485867,0.19245008972987526,0.0,0.5,0.747084826336831,0.944940787421155,3.0,1.4246885483196328,0.0,534.0,1.0,0.0,0.14907119849998599,14.482950957007281,9.023381022497935,0.46099387862485447,30.905392149494926,7.771549874671379,4.0,0.7053929970365539,33.07369844154687,5.806631937666695,64.09,6.561719240539529,10.524358682557821,4.472276137844773,23.052490739276365,49.42677229846726,3.1137974046656693,0.0,52.02202715970439,9.196519162771692,2.0048601398878727,0.0,52.88953925091085,0.9184875517158322,0.6418593267804686,2.0,2.577228191305149,7.544745975782988,1.195023452215718,0.0,-0.2635430154747318,3.6135654239074233,5.8508671425993874,18.055555555555557,4.295838558449188,-0.0798445408539913,1.1603612801200494,4.454504682661247,1850.07,3.0,0.0,2.313684524781966,1922.8350687113998,0.0,6.518786781349027,-0.1393585269538203
"InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3",0.0,0.04488959454956774,1384.192432547363,6.428049671292914,-0.31818974858237536,1.0,0.24800564528543081,9.0,1746.5741024501676,2.0,2.0,1744.6747359196845,2.0,2.3784955319640058,3.0,1340.0,1.8803871509424166,4.329638385866451,1535.6021600947186,3.670159186238481,0.7008573156983342,5.072937216559923,0.0,0.0,0.5,0.1853954059492991,0.19999999999999996,0.0,0.16839382851364088,0.0,492.0,0.0,1.2649110640673518,0.0,13.157572709308278,7.692540893609761,0.05985279273275698,26.097876142163784,5.096787536484153,4.0,0.0504582383591035,25.99255186279538,3.310693680827176,52.60000000000001,16.000999950377043,7.354682789314525,2.026937839991484,16.720234228665554,33.54148993387727,1.2664165274804884,0.0,35.317195702723325,5.720114244184671,0.5956865276596301,2.0,34.645563611253586,0.7671628144042137,0.5503073515269353,9.0,0.6895866206315653,4.477365795645492,0.328884342906434,0.19999999999999996,-0.3732001742871783,0.8507833116428272,2.5577428757865115,19.32638888888889,1.6691118499196516,0.20719439386115202,0.3455220308284977,0.8785180183919503,1430.04,2.0,0.0,0.9476941929988719,1245.0008964574354,0.0,10.78,-0.04272946028497556
"InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)",0.0,0.06390096504226937,1792.390112218871,5.234979179060083,-0.006504409659396292,1.0,0.1642664266089148,11.0,2364.8056653144936,0.0,5.0,2204.1734579558147,0.0,2.6132367673643975,1.0,1237.0,0.0,2.633997607253205,2097.155799862199,3.9277546915864083,0.0,5.3563777619289485,0.14433756729740646,1.0,0.5,0.2687287392826324,0.0,1.0,0.3214657696122633,0.0,446.0,1.0,0.0,0.14433756729740646,13.784570803356555,8.437901335367634,0.12440251516954726,32.207379545942686,6.376436472350188,5.0,0.1434016848912854,28.11477228247289,4.52580480117583,35.83,19.906503009403178,7.9070211176825005,3.173767873224131,18.711451008361387,39.20135444018812,1.9151798829252178,1.0,36.39545460889788,6.348051465600436,1.0415738078525272,0.0,33.941685990544485,0.7078362454979918,0.2283395166622142,9.0,1.2049463735666912,4.849858384385968,0.6094992811156108,0.0,-0.20555468152392006,1.5575000695308185,2.9264874362569,17.8112,1.9788175378206716,0.1649838939216032,0.6464768632934685,1.7655074158216175,1610.04,1.0,0.0,1.2353751156088129,1568.932550767127,0.0,8.909090909090908,-0.07069947582438399
"InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2",0.0,0.05292377467571569,1618.8460616203452,5.761904761904762,-0.1142333288874251,1.0,0.20118446353109126,9.0,2092.192647920435,2.0,2.0,2001.0402511685343,1.0,2.804290091198086,5.0,1669.0,0.0,1.284898293425325,1573.3021662294127,3.7187448898503335,0.0,4.521245201473374,0.0,0.0,0.5,0.2687287392826324,0.0,2.0,0.2974095083960289,0.0,638.0,0.0,0.0,0.0,13.696403171795806,8.39325342730186,0.10262297752777544,27.356454078413034,6.050248075647884,7.0,0.09585435219847258,28.243332554101293,4.389942877180603,35.91,21.8486296005097,8.344997872083574,2.98472061516158,13.365167182380535,37.51718994403547,2.0800164427856274,0.0,36.51691805480716,6.3729854466629785,1.141528841192813,0.0,28.575152642005527,0.8175299830756844,0.4337553624665129,8.0,1.1526650940520693,5.1061547803191205,0.7294466764724751,0.0,-0.2166245119400953,1.4060963983832444,3.227385835260888,18.781065088757398,2.1030874730632,-0.02419021927902921,0.5461485046192788,1.4589747549694976,1752.05,1.0,0.0,1.2285015402222603,1432.9838018237958,0.0,9.629757785467127,0.05970365745313963
"InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)",0.0,0.16641797851376966,2239.407104124073,3.8058029301924736,0.25368027057882014,0.8571428571428571,0.6366365232156346,6.0,3150.700658325173,2.0,3.0,3515.1143054370586,2.0,4.928707025988184,6.0,1601.0,2.0001677061187557,10.75666579097349,3143.8548389799544,7.749062813052349,0.8973162283769184,11.51334128668754,0.0,0.0,0.46153846153846156,0.3758881290950502,0.944940787421155,3.0,0.7758814269612265,0.0,558.0,1.0,0.0,0.0,14.742463981001125,9.082566564885264,0.193781224410919,30.905392149494926,7.057573788793302,6.0,0.3079791123171635,32.07369844154687,5.1429441653282,64.09,10.848806390290058,9.78349105944979,3.6385860428945414,20.27709934565743,45.26059036528682,2.586263513154598,0.0,53.0220271597044,8.149515034631515,1.670676373323133,0.0,52.88953925091085,0.8088119375164247,0.6430049861088171,2.0,1.9613649265392845,6.778237456476038,1.0773205551187246,0.0,-0.2680489085291557,2.5769337057302746,5.23650782203937,19.322235434007133,3.9946080573750367,-0.08459621212618909,0.8982183935037138,3.1089166822419605,1951.07,3.0,0.0,1.9793569794637607,1836.4745972022536,0.0,7.787993510005409,-0.13115415080690845
"InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3",1.0,0.0318100567298665,1790.0775633543572,8.044321329639889,0.020447301881383755,1.0,0.13608276348795434,8.0,2224.1606859907606,1.0,6.0,2254.201550280958,1.0,2.0790115483726663,2.0,1822.0,1.9780530751483036,4.3017855158477705,2111.7804496901126,3.395987699292158,0.4349400251857509,4.777810547998151,0.0,0.0,0.5,0.17010345435994295,0.0,0.0,0.21436317934124424,1.0,644.0,0.0,0.4999999999999999,0.0,15.983411145790505,10.000071233088958,0.04650877168471985,41.10960161993364,7.13174059209276,7.0,0.04551328411994725,32.97996114757912,4.6839799960551565,76.32,15.372977894859353,7.564340444791847,3.1841282382159966,13.31404443088008,45.44621899360907,2.142701720165052,1.0,42.77847378778091,6.06066123585159,1.3253849553385362,1.0,44.2700793659922,0.8994285278698679,0.3717310946633108,6.0,0.696404222022847,4.759298302931925,0.8085635728749739,0.0,-0.22589909315637685,0.9117406751503712,3.219789101615489,21.301775147928993,2.0753803857679736,0.07096769448835312,0.44660768142795276,1.0532360461084687,1801.06,1.0,0.0,1.0467663660109137,1626.187531552478,0.0,12.3984375,-0.025323942252892882
"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3",0.0,0.07453559924999299,1542.5642597621309,5.864197530864198,0.11217028901075711,1.0,0.23570226039551587,8.0,2000.843391730474,0.0,0.0,1882.2713896407167,0.0,3.1291022224235148,4.0,1261.0,7.771462104285131,3.273890779954256,1428.8676805616808,4.077800899758623,6.406484867320825,5.097983772974047,0.0,2.0,0.5,0.13608276348795434,0.0,1.0,0.3683905718408463,0.25,493.0,0.0,0.0,0.0,13.960442940016884,7.403290493413733,0.048112522432468816,23.07994090382944,5.734489874267778,0.0,0.1177416190105344,24.163273532263126,3.462504640155942,27.96,6.140651628664018,7.2788106437080735,2.2368271526699943,12.710204333120346,32.384688335274745,1.2901850597421198,0.0,31.994183198165352,5.455415687743816,0.72532385062413,0.0,24.35707190035916,0.8350267634014574,0.22117286476282605,6.0,1.2852600111910886,4.0559682877786765,0.20916437536158697,0.0,-0.18660605177332076,1.4712851725692264,2.728396459555972,18.340264650283554,1.2002833101872905,0.1650286304837213,0.9001791113017127,1.490787718448551,1654.03,0.0,0.0,1.6707632579088039,1387.8770548212506,0.0,8.74089490114464,-0.15854323158932782
"InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3",0.0,0.31166048821580083,1662.7972735516805,3.753086419753086,0.10861589596351849,1.0,0.5531350666683865,2.0,2193.90479934001,1.0,3.0,1998.6771774606846,2.0,4.511254768209393,5.0,1112.0,4.644900480118569,9.355548713640832,1837.0540437458947,6.903941739722898,10.979164864731628,8.902667382938324,0.5747611520012069,0.0,0.5,1.1997484193647654,0.16666666666666669,0.0,1.5884255548760926,0.0,413.0,0.0,0.7071067811865474,0.45826031513699367,14.025709779712816,7.71570063257054,0.6365218191968817,24.323407106622838,7.164134544075126,2.0,0.6973238505465955,24.328367908530254,4.714443555804313,43.370000000000005,1.4422495703074083,7.431767897411944,3.070258603627581,9.477844557609767,34.76702089833633,1.9481576180646123,0.0,34.6530117484582,6.13483984401928,0.9390683320784188,1.0,35.42748078399915,0.8936900287835255,0.41526701307311537,0.0,2.7757603842869907,4.427172867272888,0.46134984534808793,0.0,-0.19157926642418963,3.136064495670119,2.449036218828825,18.340264650283554,1.506717355213658,0.05667803278814948,1.8152576696762734,3.37407083194038,1747.03,5.0,0.16666666666666666,2.499612108725046,1404.5726432583592,0.0,6.857142857142857,-0.15056761448996805
"InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3",0.0,0.2892469895239501,1870.3745122962387,3.48559670781893,0.3855950939192905,1.0,0.6519427928895827,1.0,2529.759515174341,3.0,4.0,2348.4108786141096,3.0,5.070758535535254,4.0,1415.0,3.2177840431857727,8.08738517914915,1987.710269925969,8.040232249246673,6.700915335777981,10.828657386211978,0.5603437617793268,0.0,0.5,1.2880474369977308,0.5723571212766659,1.0,1.8120330585284277,0.0,489.0,0.0,0.944940787421155,0.4351801285477581,14.847791470857029,8.647087063271801,0.6567686099386942,27.457856443440264,7.863860926577884,5.0,0.7468906960014227,28.159005685204157,5.321201434177397,63.68000000000001,4.202536638124296,8.842457430679728,3.658307383897025,12.289141772627698,41.09558560163194,2.6008073968468564,0.0,42.47992545652979,7.3526540708740065,1.261473761333833,1.0,41.360518228821554,0.9507728586509079,0.5848403952439655,0.0,2.713353561416275,5.577210780790585,0.640010058589507,0.0,-0.4029440579733707,3.209065770765185,3.4031037554380923,18.781065088757398,2.0797573958731084,0.3910866361962066,1.7741503674668855,3.7637976858412996,2049.05,6.0,0.16666666666666666,2.561858798368647,1557.659880903539,0.0,6.9575,-0.5245611125741496
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"InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3",0.0,0.0,1262.0139296704176,13.194444444444445,-0.03168368821634466,0.875,0.0,3.0,1494.0081583805884,1.0,5.0,1338.0539152651024,1.0,2.805181477277858,6.0,1414.0,9.206412802394345,1.5736725951324726,1264.4899482254361,3.3032710795632343,5.293946736472468,2.2377111054705607,0.0,0.0,0.4666666666666667,0.0,0.0,0.0,0.0,0.0,486.0,0.0,0.4082482904638629,0.0,15.439923342085912,8.266030793226687,0.0,24.323407106622838,6.973284229409036,4.0,0.0,22.660459885662817,3.644920778412507,35.53,7.2130129426947445,5.579941748933429,2.0827343978386934,7.742850389521907,30.099112875468894,1.062052491462457,0.0,25.328367908530254,3.770666746702722,0.9343580553146746,2.0,25.324643839927948,0.8443850827741688,0.4379280748571023,0.0,1.6669577843473153,1.8232511706426324,0.35351566204225954,0.08333333333333334,-0.26417050981318174,1.5377905747458858,1.6364158596685754,22.0,0.7342017369994084,0.04410201697807808,1.5855092545094827,0.9391792757734897,2563.03,2.0,0.14433756729740646,2.4813804754348494,1209.502024316761,0.0,11.522633744855968,0.02282124626636351
"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3",0.0,0.1278992484041684,1767.9223916906644,7.5712,0.20310840351248888,1.0,0.7706858142544476,10.0,2355.929663180953,1.0,0.0,2468.00180700375,1.0,4.796769994974771,3.0,2512.0,3.9503593473174967,5.816090066448105,2231.2495745347082,6.4991655984354635,4.210942678449133,8.710409973610309,0.0,2.0,0.5,0.16666666666666666,0.0,0.0,0.19681727663048326,0.16666666666666669,668.0,0.0,0.8254818122236568,0.0,15.987222706586605,8.39499954749913,0.05555555555555555,37.32396916184469,5.799894719153322,1.0,0.06130852169962632,34.84510228073242,3.863008527270683,69.48,8.615845502719079,9.493307070876998,2.433465754563677,15.873139655310897,50.683508271989844,1.5598979780572637,0.0,52.41737132337944,7.183784129733731,0.7648320008863139,3.0,53.022115954134556,0.890954317489005,0.8187060177357269,8.0,1.3162089218618573,5.768494606117221,0.38119225915518823,0.5723571212766659,-0.4076308820880122,1.4990553132569722,3.6128148268616838,25.26222222222222,2.3280377075134764,-0.06158037907208207,0.6844096074111456,1.6121449702987793,1589.09,3.0,0.01349873117890097,2.5872663521821186,1548.1326472354854,0.0,12.142772159428912,0.03590461162577131
"InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3",0.0,0.0,1444.0517230814626,6.682445759368837,-0.1479706157291658,1.0,0.0,15.0,1817.965281119353,2.0,1.0,1673.2850352499097,0.0,2.0233823081685305,2.0,1693.0,2.2205333226020203,2.218925017158375,1398.5572544427807,2.9432097104817814,1.3282066344734813,3.7551959377903996,0.0,0.0,0.5,0.2874574785652649,0.0,0.0,0.2621886974951644,0.0,638.0,0.0,0.0,0.0,13.461969016732859,7.829004165232376,0.08469799248275464,26.683387407899318,5.293966862168867,1.0,0.04591804092746857,28.324915729156274,3.2470335797448198,40.05,16.952831018131345,7.885899401991423,2.099059885699708,15.897159754409165,37.20674523475314,1.3808812966152404,0.0,34.09566069609492,6.2800567266927825,0.5806269981726536,3.0,27.324915729156274,0.9510264584815208,0.48324510389073294,13.0,0.5945179725668002,5.141855161211748,0.33509238315770173,0.6082201995573401,-0.2559502621079896,0.7256462516708149,2.827648474553564,18.781065088757398,1.9846969012223548,-0.03254428830898785,0.4234954395680711,0.7554763844052845,1473.04,0.0,0.0,1.1051717155225391,1299.7705746398574,0.0,10.222222222222221,0.08586293265967207
"InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)",1.0,0.016666666666666666,2231.3769564430795,10.208333333333334,0.37115287280660914,1.0,0.08333333333333333,12.0,2920.153922069742,1.0,0.0,3026.7625805401467,0.0,3.2995246830839258,1.0,2872.0,2.8522768425271368,7.117754829829884,2989.2922302067327,4.864702114981486,3.816387916842505,6.433447264702769,0.0,4.0,0.5,0.17010345435994295,0.381571414184444,0.0,0.21650635094610965,2.0659796623849127,676.0,3.0,1.6870768605424087,0.0,17.90589384598644,9.608358807920439,0.056131276171213614,43.214488456801604,6.782419164342965,1.0,0.09026306676095555,39.65785366874261,4.423122504279693,163.12,9.833043775528347,9.627793643276705,2.992996830274376,15.616595661930825,54.57042139862369,2.048733481040248,0.0,54.68587879018922,7.446941263809984,1.2396188588310129,3.0,55.70472376381528,0.7582424049197758,0.998324884480059,8.0,1.1798819968732703,5.769137587966769,0.7751489781081724,0.35568933044900636,-0.8306955326451779,1.5208744353468646,4.007513588173553,27.24609375,3.0476182957240225,0.5170792240453759,0.7344294310988667,1.696090337851028,1986.11,4.0,0.0,1.8117311728135665,1969.785720201789,0.0,15.008923259964307,-0.3467951729886057
"InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3",0.0,0.28070633590291993,1871.2203857034376,5.258488003621548,-0.017580880710246348,1.0,0.7194160968212877,10.0,2565.9647882766617,0.0,1.0,2462.0329388943533,0.0,4.354356975773625,4.0,1585.0,4.167007311078403,3.1932262875153254,2306.0897105193153,5.718901038058811,3.2299850248890833,7.777625804918677,0.14433756729740646,0.0,0.5,0.2687287392826324,0.0,0.0,0.2730017401615745,0.4999999999999999,518.0,1.0,0.33333333333333337,0.0298142396999972,14.702656171928835,8.29307901960744,0.07706605204923439,27.62887897491133,7.085172526313683,0.0,0.05823199024630348,29.187165898576403,4.073011861596187,57.42,13.929573492530183,8.826989682838052,2.5356211086814744,15.348130833983578,41.598609818004164,1.644132355093753,0.0,40.87076380232391,6.71840377674945,0.8727403573673435,1.0,39.76102249950474,0.975509873730225,0.4088629765786256,11.0,1.9618572204101254,5.132338872282046,0.4988922112412386,0.0,-0.23035274962592175,2.050219759592889,3.3934093595424413,19.753086419753085,2.380404841366677,-0.046821672246368004,1.8027937800567606,2.1923496113725944,1900.05,0.0,0.2886751345948129,2.372898979170991,1620.4561470882118,0.0,8.79224376731302,0.09836467590688436
"InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3",0.0,0.15311248822247797,1857.9052140224503,5.25,-0.20769778510581602,1.0,0.4729720908304656,9.0,2543.49378500204,2.0,2.0,2769.8691208023733,2.0,3.851578156650374,3.0,1272.0,5.977019523805963,7.937690777083813,2663.302426156937,6.320075101692345,8.390310972439075,9.333043852353091,0.0,0.0,0.5,0.17010345435994295,0.19999999999999996,1.0,0.24753525720257685,0.0,393.0,0.0,0.6324555320336759,0.0,14.575217670784731,7.953865934757017,0.056131276171213614,26.683387407899318,5.865664919569594,1.0,0.08155127008659291,26.826913708071594,4.076857798298013,46.61,9.758095100793346,8.313078084834668,2.8516053832052344,15.845987268187274,37.155116229907485,1.7597905915305547,0.0,41.93038472283083,6.571249652518481,0.862528043001456,1.0,42.98564750404741,0.936263924016586,0.47928251055892573,8.0,1.5591288473437335,4.932466531450355,0.4421692229079727,0.0,-0.28708151654219993,2.2769125752860813,2.8074814407107036,20.3136,1.6926793320883307,0.04421777471617651,0.7687393764096955,2.7724363678039436,1752.04,2.0,0.0,1.5616054987660926,1609.1253326417784,0.0,9.629757785467127,0.10508840122209791
"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3",1.0,0.07850501040021438,2036.7731746183745,6.8429752066115705,0.0015944077516575701,0.8571428571428571,0.30274943015462097,5.0,2716.193006033624,0.0,5.0,2633.3568587545738,1.0,3.7653827554692385,6.0,1838.0,8.294004460317886,3.147345190264945,2486.845268155593,5.823379863959614,3.6686031531702703,8.364815219834782,0.08333333333333333,0.0,0.46153846153846156,0.3417461359419916,0.0,2.0,0.5854758149760677,0.0,551.0,0.0,0.6324555320336759,0.036084391824351615,17.525715209657807,10.284679045869536,0.13510057411044676,35.17112074762581,8.593561196841033,7.0,0.19071481036313423,33.5520981604289,5.25954668788194,67.31,9.390816674359415,8.246799292916826,3.766837875942366,8.84151946154658,48.57752105545141,2.759876834346408,0.0,48.714755720142485,6.599451414991837,1.4563063901280835,2.0,44.43801424680279,0.9059188450771307,0.5047500744662623,3.0,1.985928885031882,5.448108013533944,0.8808864471538168,0.33333333333333337,-0.3595308397396503,2.768458271309678,3.4297772081667026,22.290809327846365,2.3574397334455948,0.16806175528287462,1.6433617015730084,3.276766349161903,2831.06,1.0,0.14433756729740646,2.3520515440307985,1804.3159507241471,0.0,10.51862673484295,-0.08365797794749025
"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3",0.0,0.25,1686.0796503952,5.864197530864198,0.0022866706237851635,1.0,0.4330127018922194,4.0,2265.7607398274704,0.0,3.0,2097.323858918018,0.0,3.621961373901584,9.0,1212.0,9.430015627212057,2.266178551131904,1786.9692278836233,5.321443219001878,6.229882801071054,5.628799002449868,0.0,0.0,0.5,0.15137471507731048,0.0,1.0,0.28478751768596877,0.0,437.0,0.0,0.0,0.0,15.225340895037396,8.71005238390507,0.058206808750287005,23.134449336817426,8.232079435108297,4.0,0.11590538001246378,24.162729753806467,4.4692306367238945,12.47,8.417081397848266,6.819045106417753,3.481983772407609,12.886237351682123,34.826913708071594,2.000897475352765,0.0,31.2181893297884,5.804555614659614,1.4724321027494083,1.0,27.49827391031301,0.9534057249073171,0.2642234069092369,4.0,2.3051941730347396,3.799283084435457,0.6706314427058745,0.0,-0.13034714021734867,3.0655557043824606,2.912214496302397,18.340264650283554,1.5077042149780735,-0.12162926142262867,2.231306814467656,2.872815543735104,2674.02,0.0,0.25,2.7846366653301473,1496.175623838477,0.0,7.7134986225895315,0.1265488259585907
"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3",0.0,0.19344726708715987,1928.9213397152157,5.517700957934194,-0.045744125965052854,0.875,0.2821175568066727,12.0,2411.5950320574966,2.0,0.0,2218.343967476074,1.0,3.778214595349518,3.0,1945.0,2.6679410032874245,5.316247868321777,2065.165839712112,5.591212518405254,3.333621232534763,7.239826438662564,0.4961937318693683,0.0,0.4666666666666667,1.1257266863058257,0.0,0.0,1.377062280894209,0.0,644.0,0.0,0.5345224838248487,0.4072292788290107,16.127841720909014,9.146036537758292,0.5848908235669709,43.7493069223204,7.959229214049751,1.0,0.6446767741135044,33.56400116453901,4.813922450845524,35.53,13.427426431991739,8.62395230314473,3.14340930605806,16.52272068233188,51.71560406219386,2.200647052748403,2.0,41.556553027334395,7.03526206937789,1.002212045685557,2.0,44.79218628334315,0.8774836328292309,0.4443884989234465,9.0,2.270083145372638,5.553366185410147,0.46738351325609323,0.19999999999999996,-0.26051377974537016,2.4657250431992033,3.1662493779013916,20.727040816326532,2.0870952614652913,0.08942999360039697,1.763442141318456,2.89146408743492,1654.05,2.0,0.16666666666666666,2.381082764140828,1666.569972907133,0.0,9.0,-0.024888581849328656
"InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3",0.0,0.08835372515609421,2163.169328826553,5.757785467128028,-0.24593325454832915,1.0,0.3372672270190456,11.0,2951.7442849864424,1.0,0.0,3135.2654647615395,1.0,3.758096858907342,4.0,1836.0,3.4277162058477293,6.643494673586935,2883.8887095011505,5.595743709297044,2.8583703245338814,7.627487681668738,0.0,0.0,0.5,0.25343678769327627,0.0,1.0,0.3258801757955381,0.0,523.0,0.0,0.45856606309931985,0.0,16.161329454646292,9.065979671058773,0.09747758545277603,38.170806351289045,6.508762302724788,4.0,0.09987768717678326,33.77496027890738,4.692317251632592,48.0,15.570859694377083,9.599198164067737,3.091026776077858,23.84543759109272,46.28019251541208,2.123173553846812,1.0,49.722297684592135,7.598119219504195,1.13411295933281,3.0,44.605054277124616,0.7204163648762982,0.7114552813117357,7.0,1.4532151336736898,6.243789774727876,0.6956275607798809,0.43412681107162016,-0.4090123682483041,1.7827193634463159,3.96862135268097,21.702734839476815,2.8775841278812835,-0.07078374227195562,0.710176843562204,1.9645448808436574,1899.06,2.0,0.0,1.4937934918116165,1862.481466333607,0.0,10.683760683760683,0.27842356957244535
"InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3",0.0,0.5430331482911935,2033.294034379086,4.158790170132325,0.015094724782391095,1.0,1.0866240846339303,8.0,2923.743290984049,0.0,0.0,3093.9982509345336,0.0,5.835331775079316,6.0,1156.0,7.900684933690136,8.032543572720861,2675.8643180509234,8.011582829131209,11.893982072787521,10.16609578421563,0.0,0.0,0.5,0.13608276348795434,0.09999999999999998,0.0,0.2826915653637701,0.0,372.0,2.0,0.0,0.0,15.013229344516926,8.310032684873258,0.048112522432468816,24.548938071081892,7.481590905157857,0.0,0.07335061313960894,24.664183954265127,4.74245458806886,40.46,4.715412352120375,8.33311765230371,2.978088804317518,15.777841866319156,37.328367908530254,1.9537340047888647,0.0,41.99255186279538,6.256988304079491,1.3632038238833746,0.0,37.99255186279538,0.5626725902057398,0.11023205220705079,6.0,3.183968159703912,4.588184833971245,0.6108350700646342,0.0,-0.040868251481437315,3.486151054328944,3.5888857574721986,19.32638888888889,1.8545319045692918,-0.00921308606784902,1.7897830473965395,3.8803235469539565,2198.02,0.0,0.125,2.609595451551379,1735.5224188472498,0.0,7.486111111111111,-0.006509220345841478
"InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)",0.0,0.25381126449764696,3390.27394922328,5.88,0.06401237106865429,0.875,0.648548340846959,14.0,4695.832623347872,1.0,0.0,4906.702377416932,1.0,5.613521368945103,1.0,2601.0,1.7482006570146564,16.09305090820519,4270.239944385035,8.473289285316932,2.9266595166420544,12.900888663233085,0.0,0.0,0.4666666666666667,0.19444444444444442,0.25,0.0,0.5126573735194576,0.0,730.0,1.0,0.0,0.0,21.33754027059687,11.567487609533984,0.06944444444444445,268.97212365844564,9.791667981874944,0.0,0.23981335548009944,56.19811076182658,6.532560560468574,73.12,7.360475322033029,10.96852415291281,5.21079070609203,25.08756319081523,94.28522727722637,3.1397786979756535,2.0,115.25313513315879,8.81335287047289,1.7938160409301123,0.0,211.30339024173557,0.801637351722404,0.39025900656980994,8.0,3.007930979906749,7.2502620979900945,0.8366917851518346,0.0,-0.12770237887973385,4.550415322420854,4.275109465424911,24.638671875,2.8681708037798077,0.004002518000400322,1.7885203410888308,5.61816172055022,1246.08,1.0,0.0,2.4541910242987606,2923.735026292746,0.0,10.744801512287335,-0.1186701134515864
"InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3",0.0,0.17924446182711404,2801.425453093013,6.1124819740426215,0.32756287766821834,1.0,0.8345313038851851,11.0,4218.483376574271,1.0,1.0,4579.769014067613,3.0,7.373780340398624,0.0,4014.0,2.5018844324344585,8.313064978236945,4301.788745412965,12.874586156099971,2.992149424365804,18.301144775173697,0.06804138174397717,1.0,0.5,0.4420340799719841,0.4749571257964983,2.0,0.9120981225426179,0.0,942.0,0.0,2.3110721676995936,0.044194173824159216,19.422831104502755,10.522827909117458,0.1772023502320435,54.7203064775928,7.984577260657148,2.0,0.2899372718913379,47.707209622830895,5.6462849056869375,106.97000000000001,7.4790491719629255,13.320500257402534,4.066834515385305,19.93850212944728,78.8950671957178,2.837368080012669,1.0,81.63657696649469,11.286478542098283,1.7561124229989842,4.0,87.12471384940193,0.9040385436417149,1.4750960212141713,7.0,2.292676359174284,9.297979025949333,1.097145417749792,0.8514224854140245,-1.1099685662598648,3.3156405234392397,6.8542452722698775,28.994082840236686,5.418971971441139,0.5295107605694974,1.206299636234427,3.9352992133501976,1876.14,4.0,0.047106059678786755,4.0751583467510395,2296.2252945148243,0.0,11.623096811261131,-0.30887128607257985
"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3",0.0,0.06688215481343912,2007.3296415400996,6.997685950413223,0.44504230770936,1.0,0.3031553154978037,11.0,2689.952781021024,4.0,0.0,2845.962216562489,1.0,3.663475106585718,0.0,2630.0,2.9208704423366463,7.733518454611683,2675.415302043202,6.079226511038015,2.7253271459930666,8.358434752007698,0.0,0.0,0.5,0.25,0.0,0.0,0.34274034792686364,0.4999999999999999,698.0,0.0,0.9182995386645731,0.0,16.233735199905077,8.734887827622783,0.07222222222222222,34.95228608153417,5.761538374950484,0.0,0.06406651470789892,35.81973746009531,3.8717083022884955,102.50000000000001,12.853607216383391,10.269126440778479,2.5353048236785134,22.15777061870992,47.72874612468506,1.624965461416544,0.0,52.64265521033623,8.468293283024586,0.7684478469863303,4.0,54.30180326823098,0.9807829231150702,0.930115323989845,10.0,1.0085150298002068,6.862579843099523,0.40699208013523386,1.0626585691826111,-0.5722043926388816,1.3122043498365679,4.339453851467236,24.638671875,2.9792523629718617,0.29717333973362225,0.48143340314948024,1.4180858715070492,1531.08,2.0,0.0,1.4161160778352877,1742.0678416260102,0.0,12.88888888888889,-0.5348246113287514
"InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3",0.0,0.2259477346169605,2142.564810017108,5.825792551554325,-0.13656658120030818,0.875,0.483302020337764,12.0,2762.0597661196216,2.0,1.0,2703.071001767276,1.0,4.886404893664944,2.0,2425.0,2.4025089653288925,9.429082065546641,2595.4442952699856,7.092781197014781,3.862441821090113,9.594199851762783,0.4961937318693683,0.0,0.4666666666666667,1.10160592234992,0.0,0.0,1.404599875326283,0.0,703.0,0.0,0.5345224838248487,0.4072292788290107,17.24591300823165,9.646116243076605,0.5767549008221527,48.61133136263953,8.339998909075451,0.0,0.640930996970749,37.311968209244604,5.135756451286533,59.32000000000001,10.204412055454487,9.940314613471187,3.3109274184890936,19.62940472875737,58.37744819555718,2.3145230336631273,2.0,52.54685003724215,7.960268211155314,1.1072410185075725,2.0,55.78639428306734,0.718491537972394,0.6316844628783559,8.0,2.4968403349322466,6.402571576090004,0.5253455124089083,0.19999999999999996,-0.28812201241048513,2.7037612211532824,3.8884048875120296,23.658688865764827,2.6224175241676297,-0.06163493519991902,1.8461802769984148,3.174736424028178,1589.07,2.0,0.16666666666666666,2.708536734072481,1826.7038746134008,0.0,10.08,0.1656179546628001
"InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3",0.0,0.1641981624437189,2101.465178249795,4.854926745188164,0.0426960127976845,1.0,0.6907049544637657,17.0,2972.523332910766,1.0,0.0,2934.4457809145783,2.0,5.049402066416965,1.0,2231.0,2.2845376386662153,3.5773681838396985,2515.5273611319913,8.18496264903828,1.6766717019824389,11.35742594884452,0.06804138174397717,0.0,0.5,0.5789778562955845,0.25,1.0,0.8223537529011591,0.0,740.0,0.0,0.9342759554564002,0.02282177322938192,15.163110526010174,8.788299674733363,0.15620525395899826,31.817836744716743,6.459101443132533,0.0,0.14284144193701573,33.8510779636132,4.483986902380466,67.87,16.758029037868415,10.676175069281024,2.9464220413027937,17.719614707880663,50.08868124288395,1.8828016401652687,0.0,52.25113910746209,8.747363620869182,0.9013990149184955,2.0,44.59075431626225,0.7377445858120362,0.5904459471221907,14.0,1.6135161955546815,6.947656705700767,0.5397761254489002,0.16666666666666669,-0.3460781479567517,2.0593348869719903,4.186462885813381,21.240374609781476,3.056410889512889,0.0550541054156851,0.8217176572157905,2.1821199923546155,1645.06,2.0,0.051031036307982884,1.9879277808716258,1784.8062637220498,0.0,9.427685950413224,-0.007480175026631536
"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",0.0,0.21308912212011952,2281.179565967052,5.795610425240055,-0.1496523607428062,0.875,0.36545089014000604,12.0,2876.6134114221973,2.0,1.0,2757.847458529955,1.0,4.289476834763566,2.0,2244.0,2.6240851686417734,7.596435287220074,2702.3047326403275,6.539183591267966,3.727678276339861,8.571844320952762,0.4961937318693683,0.0,0.4666666666666667,1.116897873939276,0.0,0.0,1.3562003486152654,0.0,680.0,0.0,0.5345224838248487,0.4072292788290107,18.605433990604546,10.370534933001576,0.6603497087703134,117.19956899053011,9.98758355912266,0.0,0.9589076495332585,43.13199274113245,5.323171289816328,59.32000000000001,12.901580536953821,9.391232678703831,3.598005672263552,18.810452279534466,98.16082849938647,2.798869397236173,0.0,54.678006200994446,7.769935550874527,1.342264724627814,2.0,67.42644334684304,0.9012132799189321,0.5364452676338166,9.0,2.832252980189096,6.085283473305329,0.5714517189670142,0.19999999999999996,-0.2581589414327079,3.1811648057657917,3.569995611456003,22.68,2.4496756233191728,-0.005565995658996306,2.543049110042605,4.532753553978468,1645.06,2.0,0.16666666666666666,2.5102919522422296,1971.0880795781134,0.0,9.871281773931855,0.08103881255658658
"InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3",0.0,4.095219335182866,3128.665073085266,5.88,-0.24278363637631173,0.875,0.8919373272396546,11.0,4120.807922993024,1.0,2.0,3906.0721084084644,1.0,6.0267210696308045,3.0,2661.0,2.152548232329697,8.140217882713277,3631.958170577407,8.49162266784155,3.8641659103542407,12.038744126299564,0.4404557350153061,0.0,0.4666666666666667,1.2755083811911867,0.0,0.0,1.8288536953796144,0.0,736.0,0.0,0.5345224838248487,0.4072292788290107,22.53335601485241,12.486408858091224,1.2272964182841548,205.71575057316096,15.633273506001176,0.0,2.625381513478064,56.43734366342164,9.696173133844937,59.32000000000001,12.551142499625415,10.42745602243332,5.172251706666978,16.73754757131208,206.6350364654511,4.036428528570708,0.0,207.41030495837447,8.207364981380078,1.7773394105394096,2.0,100.68982065256596,0.6436976718887853,0.6242862560968552,9.0,13.148549938106907,6.455447929139617,0.6991146370950121,0.19999999999999996,-0.28435018776837234,14.178931119738486,3.7005148679251256,24.638671875,2.5038034704435113,-0.04365821489343245,8.884937507081302,19.61572443796235,1731.08,1.0,2.3534611176486244,3.613109646896651,2653.1003815374174,0.0,9.868055555555555,0.15078515180410926
"InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",0.0,0.21308912212011952,2114.0179129887506,5.795610425240055,-0.14858675612562675,0.875,0.36545089014000604,12.0,2695.203192176784,2.0,1.0,2598.239686896288,1.0,4.289476834763566,2.0,2244.0,2.6240851686417734,7.596435287220074,2520.446828777875,6.539183591267966,3.727678276339861,8.571844320952762,0.4961937318693683,0.0,0.4666666666666667,1.116897873939276,0.0,0.0,1.3562003486152654,0.0,680.0,0.0,0.5345224838248487,0.4072292788290107,16.94529880441205,9.540467339905327,0.5804764173836962,46.10928722359688,8.22262952508867,0.0,0.6355065062403664,35.730183097719454,5.046482092117577,59.32000000000001,12.901580536953821,9.391232678703831,3.2999144906409437,18.810452279534466,55.213877972506864,2.2825603253775704,2.0,47.27619655758145,7.769935550874527,1.0773652268366538,2.0,52.62282406001704,0.83059101041114,0.5587896849692293,9.0,2.4036815516176677,6.085283473305329,0.5200172689796502,0.19999999999999996,-0.2716762515603741,2.6395699704407645,3.569995611456003,22.68,2.4496756233191728,-0.00011427685550153416,1.8007416210845149,3.071599410319178,1645.06,2.0,0.16666666666666666,2.5102919522422296,1811.0850485338142,0.0,9.871281773931855,0.08548813594808977
"InChI=1S/C22H23ClN2O9/c1-21(33)11-6(23)4-5-7(26)8(11)15(27)9-12(21)17(29)13-14(25(2)3)16(28)10(20(24)32)19(31)22(13,34)18(9)30/h4-5,12-14,17,26-27,29,32-34H,24H2,1-3H3",0.0,0.663078226220866,3883.450020825905,3.5173407202216067,-0.278879253522258,0.8333333333333334,1.997748139414081,8.0,6366.548272335476,1.0,2.0,7939.178827622803,3.0,10.855660405964393,1.0,2696.0,0.8126410337774763,33.24071703104917,7994.663146817281,21.21039411574726,9.74951372470484,36.077366886000355,0.0,0.0,0.45454545454545453,0.15178060042049318,6.592881039413529,1.0,0.6793802496198742,0.0,616.0,6.0,0.0,0.0,19.030585343246354,10.562237379950789,0.08376512379507688,49.403131830270254,9.585132121820834,0.0,0.275249141424223,42.60532616635294,7.38569402464258,201.84999999999997,1.0,14.245897723490694,6.0127128296215835,6.673832233783326,73.26529624100284,4.431052138122356,1.0,102.41556452060706,13.453379616973125,2.8914170681492135,0.0,127.43320597046491,0.8087895561533013,0.9811429214960516,2.0,4.478462216594656,10.968511790035832,1.9331227479562154,0.0,-0.1641564945468466,7.3513662708978265,7.589562805412711,27.04601899196494,5.716490606405215,0.002895738978277433,2.0746402085719753,10.662019842934313,2478.12,7.0,0.09682458365518541,4.288783016407812,3037.4586996973194,0.0,8.790842872008325,-0.36665610375647456
"InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3",0.0,1.0033578221281092,1894.605439882074,4.379504132231405,-0.1755142691945218,0.8571428571428571,1.1362758342885049,11.0,2511.3778738187752,1.0,1.0,2329.466308932266,1.0,5.981033229755385,4.0,1791.0,4.305096464659394,4.770542007182503,2065.293536357154,7.970888082104284,4.865761596458721,8.71452508920584,0.9106836025229591,0.0,0.46153846153846156,1.1217850238834701,0.0,0.0,1.3420838632109595,0.0,567.0,0.0,0.5345224838248487,0.8660254037844387,15.522811427977436,8.701232119616165,0.6012405331590799,28.683387407899318,7.810018890983303,0.0,0.5606208295399328,29.826641818843264,5.603099046629875,59.32000000000001,12.551142499625415,9.637429675509058,3.1741464426712436,15.359968912733285,42.59738678578189,1.5128746704836984,0.0,42.37265527870526,7.508391880776072,0.7378235890198641,2.0,40.4799254565298,0.8073382176100896,0.5022603231672849,9.0,4.267726068090732,5.05591889769274,0.4806434763171832,0.19999999999999996,-0.24014287960935063,3.8994095677139478,2.955493764031695,20.727040816326532,2.333497157593199,-0.022665519308730675,2.066215217912195,2.8157070610923816,1951.04,1.0,0.2886751345948129,2.7153177559052972,1603.037965064129,0.0,8.16326530612245,0.08702786064036674
"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3",0.0,0.6371444644767119,3484.2922489253847,3.3703512396694215,-0.11638167288243054,0.8333333333333334,1.9655975547989233,8.0,5654.877654121862,1.0,2.0,6900.216812398295,3.0,10.265374157561139,1.0,2350.0,2.0638420462105826,25.255490275246395,6625.544732103936,18.63806168262612,8.439191081771439,30.548265725945836,0.0,0.0,0.45454545454545453,0.17147512171985488,5.040988402429793,1.0,0.6606805036571053,0.0,582.0,5.0,0.0,0.0,17.65658510990526,9.970255028284182,0.09239457301118303,38.91571288688053,8.961853968764315,1.0,0.26782857310842895,38.32146354978229,7.005588683538065,181.61999999999995,2.406851949670727,13.528674740953148,5.489436955336966,12.916851227092202,64.69757100786153,4.175814325516159,0.0,88.23188469376251,12.20583514208647,2.857863416063477,0.0,98.5991418946377,0.8421044918393575,0.8656301792923506,3.0,4.174100823846274,9.795539112079277,1.9236859334636067,0.0,-0.17268923280196796,6.3706657494372765,7.415655376294825,25.103673469387754,5.416428480024889,-0.07550770227019467,1.8749341025767499,9.139393044788624,2489.1,7.0,0.09682458365518541,3.9255089222808808,2743.006349276762,0.0,8.293697978596908,-0.228558299284154
"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3",0.0,0.19344726708715987,1773.3919100705139,5.041666666666667,0.1325892280234563,0.875,0.2821175568066727,8.0,2244.90754703227,2.0,1.0,1927.9349597410342,1.0,3.7782145953495188,5.0,1786.0,4.5047111598205305,5.316247868321777,1825.7862469502882,5.5537550398399915,6.244849305897098,6.862216786853056,0.6140448620671263,0.0,0.4666666666666667,1.209060019639159,0.0,0.0,1.4251748033266778,0.0,622.0,0.0,0.5773502691896258,0.44124996970099933,15.412461125660947,8.795486213819263,0.5923416679686033,27.323407106622838,7.760192075420497,2.0,0.616183797296474,28.660459885662817,4.821174592312923,35.53,11.52090496583682,8.382370679347533,3.163573713378879,15.29580389407454,38.76702089833633,2.118832769652459,0.0,33.98882779419307,6.811465190781537,1.0135856911846186,1.0,35.09538880686659,0.8187470060294317,0.40346434627924116,7.0,2.309076219980993,5.102678827871494,0.5043806074164519,0.25,-0.22266588146614066,2.5058949266556,2.9462205119391127,19.753086419753085,1.9637680449873027,0.0711886892388484,1.7460652314773608,2.7345717872100566,2209.03,2.0,0.16666666666666666,2.3810827641408285,1525.354307939573,0.0,8.347140039447732,-0.12663825715525806
"InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)",0.0,0.21134084584942409,2045.1715275975116,6.260869565217392,-0.09612261264942887,0.8571428571428571,0.6356709473999466,7.0,2818.320717702,2.0,1.0,2852.9860553702924,2.0,4.8287769571397,6.0,1705.0,8.10866852536552,5.444545102910237,2658.357014261488,7.254039473717743,8.518446277481416,9.826123881466623,0.0,0.0,0.46153846153846156,0.15137471507731048,0.19999999999999996,1.0,0.28240456108522144,0.0,538.0,0.0,0.0,0.0,16.512268841941616,8.943146868108416,0.051834038994012184,28.26889867363485,7.679175888908547,1.0,0.09367139696243457,28.522710055082946,4.180270702519701,49.410000000000004,6.37440564495031,8.60481236637721,2.8082851680954772,15.072946050111382,42.100562613841895,1.6734425922085345,0.0,44.26302047842003,6.882433673216702,0.9566374738364007,0.0,43.65037523676918,0.7053934479740206,0.32295432507846045,7.0,2.0111459299387526,5.088901369392631,0.5197548407348581,0.0,-0.1653676509859983,2.469240651764856,3.2027989019083902,22.290809327846365,2.118647799865949,-0.03274456238076777,1.941247805651936,2.595737825027896,2375.04,2.0,0.22360679774997896,3.026836631862478,1784.1714628128036,0.0,9.467455621301776,0.11088734928706716
"InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)",0.0,0.2554016538513829,2143.1341726890105,5.9904,-0.15596518477392946,1.0,0.7888373270639024,7.0,3001.6408541661817,2.0,0.0,3127.9604740459677,1.0,5.395125663682929,6.0,1818.0,7.295780099489062,7.9055937272345815,2953.6516295789993,8.64449842114042,11.82242105588552,11.787932490660566,0.0,1.0,0.5,0.13608276348795434,0.19999999999999996,1.0,0.33080408779623893,0.0,520.0,1.0,0.31622776601683794,0.0,17.122238982565356,8.886991515352811,0.048112522432468816,30.043367709175797,7.720605002150757,0.0,0.10604597238141744,30.186894009348073,4.236053371528294,62.129999999999995,3.4338673077426405,9.117880588462498,2.9469147778924016,12.914749887810874,44.764746568107014,1.6387214106922992,0.0,49.25929640981772,7.5690089503654585,0.8569328431202451,1.0,49.812833101347316,0.745872742198094,0.42352457299307467,6.0,2.1696175487694283,5.330180225364057,0.5020735981940095,0.0,-0.22387960017627362,2.8116123420351373,3.128174308188052,23.28061224489796,2.1863379183121316,-0.0263460821294739,1.9892249551229497,2.953351925215455,2434.05,2.0,0.22360679774997896,3.1512453398483764,1854.1034538297245,0.0,9.666864961332541,0.1109046719639773
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"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3",0.0,0.37476042115444064,2190.777925363079,5.437517954610744,0.05245280026982299,0.875,1.1373238392432208,10.0,2904.312620642831,1.0,0.0,2876.2163972896537,1.0,6.52909851022464,5.0,2490.0,4.611736953077204,8.042983375608848,2563.1490318136794,7.919725223710545,5.869136308194655,10.069029967393341,0.4961937318693683,0.0,0.4666666666666667,1.076414043844481,0.0,0.0,1.3817636913560325,0.0,719.0,0.0,0.4999999999999999,0.4072292788290107,17.142243161255525,9.660437978104804,0.5506710956626639,42.76802039605863,8.30781811944958,1.0,0.586182350294659,35.69340190541125,5.8356188328242595,26.3,11.752202753775594,10.45083594050292,3.5653920889009254,18.676578246173797,55.92577399751824,2.3998782253717943,1.0,61.0289703642423,7.5930644170125525,1.274474279289569,1.0,48.96981638477729,0.808579987712263,0.583863407987857,8.0,3.0923889525853334,5.903480432632077,0.6641671348634123,0.0,-0.34176888566359387,3.2370351133183055,3.8605169076216934,23.658688865764827,2.5742881893355767,0.03627570201031978,1.8187224299293547,3.6139855177478415,1997.06,2.0,0.18016539784556762,3.5924777735487035,1846.860354273276,0.0,9.240380262562246,0.04577292140485522
"InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3",0.0,0.19344726708715987,1850.1179136113096,5.517700957934194,-0.053000920127255255,0.875,0.2821175568066727,12.0,2330.0487042858153,1.0,0.0,2140.3793609929044,1.0,3.7782145953495188,5.0,1945.0,4.951913998370643,5.316247868321777,1986.358089107152,5.591212518405255,6.244849305897098,7.239826438662564,0.49619373186936827,0.0,0.4666666666666667,1.1257266863058255,0.0,0.0,1.377062280894209,0.0,644.0,0.0,0.5345224838248487,0.4072292788290107,15.860054882853651,9.012143118730611,0.5720069233139123,28.323407106622838,7.739068669674258,1.0,0.5987205885001528,29.660459885662817,4.76929131116963,35.53,13.427426431991739,8.623952303144728,3.095325935713997,16.52272068233188,40.09911287546889,2.117364212313333,0.0,37.653011748458205,7.03526206937789,0.9594826345472741,2.0,36.98510372559077,0.8910698992227841,0.3946522748335534,9.0,2.22246409775359,5.553366185410149,0.45840442136361736,0.19999999999999996,-0.22708504614903322,2.40153874917521,3.1662493779013907,20.727040816326532,2.0870952614652905,0.06541884988422646,1.680963531434224,2.7021242287898115,2266.03,2.0,0.16666666666666666,2.381082764140828,1597.27318477714,0.0,9.0,-0.04927925412008186
"InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)",0.0,0.12332459440062246,2629.619345429717,7.158566335147307,-0.028822435916839678,1.0,0.7936234890948142,19.0,3707.3639332756156,1.0,0.0,3996.286576118181,4.0,6.223699376928914,0.0,4182.0,1.4918443939862724,14.161556156482467,3615.015660595014,9.09249496228899,1.721181163762826,12.805134042773359,0.0,3.0,0.5,0.28006896957329525,1.8566120533990484,0.0,0.5173600360650877,0.9654893846056297,943.0,2.0,0.6868070272640143,0.0,18.599939851094533,10.2956251761736,0.09765401268396576,43.22118475516902,7.368110399458494,0.0,0.13210095967707153,43.89928619715587,5.142623124227462,178.40999999999997,11.76115645506344,13.164012408642074,3.421787584858399,28.187461888042993,62.25159259368732,2.273752878981153,0.0,70.24548769232176,10.710573621904164,1.2142063538187304,1.0,67.79510501716929,0.6119804410530207,0.5423149852370266,12.0,1.6361664459773602,8.722266906089798,0.7040483999164675,0.0,-0.15602779683709156,2.038396411838162,6.161279953799784,28.994082840236686,4.632259795190962,-0.07392727642052095,0.8110919840413706,2.283202090898573,1876.12,1.0,0.0,2.540524785821185,2217.7118670887608,0.0,13.375206611570247,-0.09050192949617605
"InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3",0.0,0.07975232154784542,2073.623553081387,8.065843621399177,0.051877480150309706,1.0,0.36585677548318873,11.0,2797.767464913429,3.0,0.0,2588.452419798601,1.0,4.289973322152879,5.0,3340.0,6.409688754766254,4.622000001709486,2299.801744614825,6.934867999128424,5.379319777711731,8.57505964975364,0.07856742013183861,1.0,0.5,0.45364135732408745,0.0,0.0,0.5906389486209298,0.25,924.0,0.0,0.5436901865014462,0.025,18.455243421438134,9.968775460093568,0.1344927567240942,35.17781704599322,8.049720419898566,1.0,0.1383558743108613,36.57072149386026,4.247921226729341,72.72000000000001,11.089192369502546,10.115887662350646,2.7990394724163377,16.30884027210452,51.97830586937673,1.7221067459721155,0.0,49.033930832053045,8.485016924574817,0.7956619961977294,3.0,46.58770950142557,0.8135318564558708,0.6018430867057709,9.0,1.4839661191963218,6.2238266401146705,0.4206588152780177,0.4005943545145988,-0.26815245602608595,1.8530216610651795,3.8952228120640258,25.619834710743802,2.688260858168428,-0.02963934879527947,1.7528806766199865,1.881261284843967,2670.07,1.0,0.20412414523193154,3.1148474370728074,1823.585399148772,0.0,11.9234404536862,-0.07499249703673319
"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",0.0,0.04488959454956774,1729.3240337868328,10.053539559785841,-0.3221826605927831,0.8888888888888888,0.24800564528543081,4.0,2116.288550086879,2.0,8.0,2239.4162886130925,2.0,2.9310813897252754,6.0,2388.0,8.308520058304264,5.008288542409694,2128.3236893973176,4.207154630812655,3.5320818155693305,5.506765734871735,0.0,0.0,0.47058823529411764,0.08333333333333333,0.19999999999999996,0.0,0.09622504486493763,0.0,690.0,0.0,1.2649110640673518,0.0,18.16816258885869,10.999113986836345,0.027777777777777776,31.097876142163784,7.575511645914164,10.0,0.027777777777777776,29.99255186279538,5.353703916342756,52.60000000000001,16.307463761607497,8.483727530185648,3.177910414975333,19.678215235582034,37.54148993387727,2.0733901557957792,0.0,42.64928767985589,6.117350847587431,1.0693086024592326,2.0,43.97765558838615,0.8191459161246966,0.5449753758947335,4.0,1.368981426436485,4.734595657075268,0.4579616974320764,0.19999999999999996,-0.3643958576687451,1.5124267409617167,2.9468849715927012,26.035714285714285,1.7086197735830086,0.1960511173459277,0.6359191910946028,1.4292377288127733,3600.04,2.0,0.0,1.1518183382308036,1593.4860943013462,0.0,15.788927335640139,-0.035453772868232564
"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)",0.0,1.0223410617757869,2983.2173952701232,3.3361550456671862,-0.00027434943859823717,1.0,1.0223410617757869,0.0,4688.267749332868,1.0,12.0,5092.570011718773,1.0,6.930127877232994,3.0,1772.0,7.547173698041816,7.277394883093447,4363.229449296525,11.859232619347376,6.022938959392613,17.472466601368065,0.08333333333333333,0.0,0.5,0.3936345532609666,0.4099138248797977,0.0,0.9760469218395454,0.0,603.0,2.0,0.0,0.08333333333333333,17.622301958843185,11.65287542625254,0.3936345532609666,29.323407106622838,11.223168622528982,11.0,0.943473670575403,30.99627593139769,10.211859307082857,57.53,13.497634103551706,10.887541898928589,8.76304422275807,25.32265565120436,49.1028369440712,7.036576622790029,0.0,54.328367908530254,9.245188494262177,5.271712101086903,0.0,49.328367908530254,0.9201468497687963,0.2673017309933118,0.0,6.482128169365867,7.769047742045145,4.111483262428648,0.0,-0.11682441686135563,11.427183956353394,5.681950978800572,20.28,4.492539561704361,-0.011286847474782872,2.448857323741097,16.326401123043468,4198.03,1.0,0.23570226039551587,2.9521315814894016,2401.6431247788473,0.0,7.356269805341784,-0.005251622641642842
"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3",0.0,0.072347773095928,1560.8828145424216,13.91715976331361,-0.05580774313531659,1.0,0.3108752284847306,0.0,1762.593468833953,1.0,20.0,1634.2746051045522,1.0,2.5350258424898047,3.0,3915.0,2.33638640266435,4.329638385866451,1468.1251895907744,3.32755070455636,0.24400586124290793,3.773083294463674,0.09622504486493763,0.0,0.5,0.24800564528543081,1.1855859302953726,0.0,0.3021754215975236,0.0,1119.0,3.0,2.213051635083192,0.05555555555555555,19.103708796007822,12.37305424199804,0.08176541445497454,34.646814213245676,8.805996896428134,18.0,0.07682471998363036,32.65673581706051,5.969031663721301,96.22000000000001,28.67624944947141,8.674442816619466,3.950499983998621,9.971177182214081,39.75957276113171,2.462827372201274,0.0,40.8611729718978,5.975783619388252,1.5282751714488163,2.0,34.53776586527496,0.8540727864779132,0.7430534552079144,0.0,0.7922091211797514,3.97343317727703,0.9623727943904641,0.25,-0.24546107735102018,0.8946625578732142,2.513236929977167,28.033333333333335,1.5853301828940898,-0.27155224595878885,0.4343777924909965,0.7843557074633447,4906.06,1.0,0.0,1.0886125086036742,1491.7112755303278,0.0,18.56,0.1933509647847087
"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3",0.0,0.14464185503295965,2230.511062290675,7.2592592592592595,-0.15219395514000147,1.0,0.3285674201318386,16.0,2973.0742165817833,1.0,1.0,3051.0188152705696,1.0,3.933523204112541,2.0,2659.0,3.713752503394711,9.474311293875344,2863.6187405832543,6.5855198555103325,4.505650547974876,8.287209294134485,0.0,0.0,0.5,0.2687287392826324,0.0,0.0,0.31065272694585316,0.0,768.0,0.0,0.5345224838248487,0.0,17.543456192953247,10.038904771293696,0.08763057051053476,40.3963373157481,7.643305356645359,0.0,0.08800685468505076,35.77841245828136,4.8927071369825175,59.32000000000001,17.066570769640293,10.112070846158616,3.313381515202144,26.430674446110565,50.50092806465808,2.075080937920226,1.0,53.27619655758145,8.53294700570878,1.067291055205352,2.0,52.43169609596787,0.6654521741251302,0.5340613560678567,13.0,1.7117093141441222,6.441853203571578,0.6983259528719924,0.19999999999999996,-0.24571610891425313,2.171756548435621,3.8917722040995053,24.638671875,3.0206510476314725,-0.044726727969152655,1.0412198439204576,2.241696837162464,2046.05,1.0,0.0,1.8770701298986365,1948.3681755304872,0.0,12.296376419686316,0.10510587949553155
"InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)",0.0,0.07142857142857142,2300.7257314477342,10.001723642631427,-0.07012604481174008,1.0,0.8660254037844387,13.0,3067.3072064480143,0.0,0.0,2934.604235758043,0.0,6.662921025786906,6.0,4426.0,3.411475576459226,2.699336362669344,2450.249056288868,7.656224675255395,1.3593786875072884,8.370448123917013,0.0,2.0,0.5,0.2388354503153699,0.0,0.0,0.3965530671364806,2.94168275343288,923.0,0.0,0.0,0.0,19.004630821703888,10.645703365212038,0.08350640527430292,45.45218603936183,8.737275611505222,2.0,0.1297299170296254,41.84778256951006,5.05960087065732,48.78,18.728489198290355,11.55121127032164,2.979987386625302,20.167856528183055,68.58000800631893,2.0638588600816865,0.0,59.69556513902011,8.229259912697518,1.1051002029842087,0.0,48.47705873692582,0.8207038283141876,0.7246100272716971,8.0,1.9980899029871462,6.676255604872453,0.5226802924205408,0.0,-0.4920437081939766,1.9008819156821561,4.834760383652731,29.554419284149013,2.9950004380713353,0.15669307617383982,1.9649414752718959,1.7599135414533502,2531.1,2.0,0.2769974623578019,5.044329304277965,2024.631579391016,0.0,12.697530864197532,0.030837728469760968
"InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3",0.0,0.20118446353109126,1961.2129167856297,7.335069444444445,-0.05494945469478858,1.0,0.348461712529338,16.0,2588.883055524518,0.0,0.0,2489.3586085442657,0.0,3.745240105861296,6.0,2492.0,7.1154008746762285,1.9222846481848648,2123.678899589778,5.300192821734134,2.53436910147054,5.928729731412547,0.0,0.0,0.5,0.2687287392826324,0.0,0.0,0.2906121456120068,0.0,814.0,0.0,0.0,0.0,16.85161871441637,9.696029414468125,0.08763057051053476,30.323407106622838,7.396592329946915,3.0,0.06930577452514737,31.99255186279538,4.555784076157225,27.69,21.7277735781796,9.3651582543073,2.9997640232204676,18.024669064528478,42.98882779419307,1.844326324658656,0.0,42.6530117484582,7.464142738277036,1.0227331729529647,3.0,36.65673581706051,0.9351724548440703,0.433087297052835,13.0,1.8290884509373284,5.631077190546682,0.603829335765979,0.4005943545145988,-0.2235445427090565,2.1013241765433186,3.7096464810890084,22.68,2.5925111115788115,-0.023834113058544243,1.3624153899495701,1.8971596379831188,2608.03,0.0,0.17677669529663687,2.0113109638770825,1737.197203655313,0.0,11.4075,0.03777796331594829
"InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3",0.0,0.199823922095621,2447.3561281482475,8.771982867220963,-0.3224644784247693,1.0,0.8665049737762027,16.0,3305.813387074075,1.0,2.0,3428.2496028983423,1.0,5.996126847080947,3.0,4160.0,3.1391795178358564,10.824641120265708,3203.986002983596,8.188308866975795,4.683612354155117,10.709961812334209,0.0,0.0,0.5,0.25343678769327627,0.0,0.0,0.32938146622848563,0.0,1011.0,0.0,0.5345224838248487,0.0,19.599999342791303,11.022518147474207,0.0839090539489914,50.262450034152536,8.399240582839438,0.0,0.09180580528585904,42.856131659217695,5.331734949582009,71.35000000000001,14.51216412511838,11.814186385087394,3.4330037680745416,24.57467183375015,66.41714354908328,2.2332454728577145,1.0,69.31667578992744,9.320541877093152,1.2003567970803868,2.0,66.49412795609075,0.6605751857160368,0.8582865331197035,12.0,1.9971283235563124,7.369627573361691,0.6224008982912655,0.19999999999999996,-0.44238358524492183,2.1842879221519875,4.785566594151496,29.554419284149013,3.2332438796545437,-0.06721655553248806,1.2093184167105964,2.4021487308883867,2291.09,1.0,0.01349873117890097,3.3594318791580275,2124.3592043200993,0.0,13.693047337278106,0.2918399596233526
"InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3",0.0,0.14464185503295965,2234.082144078535,8.561236623067776,-0.16397279244387894,1.0,0.3285674201318386,16.0,2992.1624366024,1.0,1.0,3115.005510048019,1.0,4.167503438836764,2.0,3560.0,3.713752503394711,10.458160904686515,2985.1601367243225,7.209911027495556,4.670436774511343,8.89297455274218,0.0,0.0,0.5,0.2687287392826324,0.0,0.0,0.2862449587113988,0.0,941.0,0.0,0.6506976368304991,0.0,18.151090279597508,10.348220247879288,0.08763057051053476,39.46194472152556,7.602857847689838,0.0,0.06785004555827803,38.6543959961587,4.875995271586673,68.55000000000001,17.066570769640293,10.74770672155722,3.3738769805480753,27.529484629429145,54.97778139231046,2.0341055649736415,0.0,55.20040945602069,9.337684859833141,1.026807815880699,3.0,59.13915787976296,0.8115338441522674,0.8560723783795294,13.0,1.6281784298484245,6.9239375678797925,0.6610116871831723,0.4005943545145988,-0.5349950917909675,2.1561147046224685,4.224827277644737,27.58530612244898,3.4083562641802034,0.11070639652391412,0.9539507406448948,2.1542483337970553,2308.07,1.0,0.0,2.200767430999618,1943.1514962333547,0.0,13.921231326392032,0.09604288181336244
"InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)",0.0,0.28614297022970864,3927.788038688532,7.3724007561436675,0.03286298011254535,1.0,1.4001106306441031,21.0,5774.770287475926,0.0,0.0,6160.718064951079,4.0,8.665323217352267,1.0,6510.0,0.0,17.220052131407375,5528.416253903864,14.079955706201103,0.0,20.11047805881167,0.0,4.0,0.5,0.32313869894042924,4.144329786314114,0.0,0.6706547928711872,2.0659796623849127,1284.0,5.0,0.0,0.0,21.594555924730958,12.62358615391867,0.11526441813439801,62.66564860187445,9.559377611402324,1.0,0.1928341839860012,67.0589313856919,6.73286224181543,235.62999999999997,14.160702981431308,15.662781653916628,4.672997535968405,33.476794681512075,85.97314997808121,3.156745543909597,0.0,97.98011838128441,13.332887648517833,1.7432166852120479,0.0,99.21767655140138,0.9394632881425565,0.7653773012592044,13.0,2.6163171263607987,10.857047374146305,0.988862354033335,0.0,-0.25816536804483187,3.469767456937651,7.9693860064548865,33.36578449905482,5.7568563904297205,-0.08662658347654095,1.3454533960303705,4.06706217931797,2634.15,0.0,0.045615045958664446,4.699733731530583,3285.0836354579665,0.0,13.778617937408107,-0.07274225841623838
"InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3",0.0,0.22120143522360425,3144.4028282610793,5.555555555555555,0.14710732664454296,0.8571428571428571,0.6596483877919178,12.0,4648.962751953298,1.0,0.0,5393.324150601852,1.0,5.434423482619414,8.0,2882.0,8.651173403295843,21.552799818338734,5375.6821155277585,9.216459641211387,10.693004380022415,15.009660970566763,0.0,0.0,0.46153846153846156,0.23980536560709587,0.0,0.0,0.5831102260135475,0.12499999999999997,698.0,0.0,0.5345224838248487,0.0,20.04221763765787,11.686375590001298,0.08417583571916418,36.0433677091758,8.313366660303778,3.0,0.17487938952795562,38.32518761838459,6.057111464590496,59.59,10.734149127855654,12.076743230115426,4.575082536888567,33.7646037696209,55.09620447455155,3.448435105290468,0.0,64.31801137040829,10.634939952728343,2.1541875831163186,2.0,67.76020683181974,0.7251823675840963,0.49361188825513597,8.0,2.238200040987395,9.356534179355377,1.4793149560511776,0.14285714285714285,-0.2867031614496044,3.2940121504593183,6.976955469412146,26.074074074074073,5.641263611224285,0.07665357653527169,0.9868680660540504,4.550843395357491,3433.05,1.0,0.0,2.029215612916143,2605.1385045701395,0.0,11.82314494425221,-0.07426620312188865
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,0.0,0.0,136.30367500000003,0.0,0.0,1.0,0.0,0.0,101.13757500000001,2.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.474893619241911,1.4874468096209554,0.0,19.425899815697562,1.444640868594416,0.0,0.0,6.90354127887619,0.0,0.0,0.0,0.0,0.0,0.0,14.616491186724971,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.7404322776609927,0.05717357654312992,0.0,0.0,0.0,0.0,0.0,-0.03178941349086277,0.0,0.0,4.0,0.0,0.0032026252192978027,0.45456864504849487,0.0,13.02,1.0,0.0,0.5773502691896258,162.377036,0.0,1.3333333333333333,0.0
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,0.0,0.5510204081632653,350.8080437500001,3.0,0.0,0.5,0.3333333333333333,0.0,342.37807762500006,0.0,0.0,172.77788024999998,0.0,1.3333333333333333,2.0,29.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.3333333333333333,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,5.690274214489978,2.9519480161652414,0.0,36.851799631395124,2.99647286995309,0.0,0.0,12.80708255775238,1.7142857142857142,0.0,0.0,1.3333333333333333,0.0,0.0,29.232982373449943,0.0,4.0,34.851799631395124,0.0,0.0,0.0,0.0,0.5685731803711953,0.20918469915220442,0.0,1.94381728976174,0.0,0.0,0.0,-0.06972823305073482,0.0,0.0,6.0,0.0,-0.10459234957610218,0.8571428571428571,0.0,19.04,0.0,0.0,0.6666666666666666,362.41569275,0.0,2.2222222222222223,0.06972823305073483
"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",0.0,0.0,56.602048000000025,0.0,0.0,1.0,0.0,0.0,23.34601500000001,2.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.4183504694038547,1.0629019611718402,0.0,10.712949907848781,0.4629100498862757,0.0,0.0,3.951770639438095,0.0,0.0,0.0,0.0,0.0,0.0,2.951770639438095,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.7404561290964878,0.027881189786526483,0.0,0.0,0.0,0.0,0.0,-0.01128927008157325,0.0,0.0,3.0,0.0,-0.0026513248116899917,0.0,0.0,19.01,0.0,0.0,0.0,81.00531500000002,0.0,2.0,0.0
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"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)",0.0,0.0,65.18511358593753,5.333333333333333,-0.012808272428183663,1.0,0.0,0.0,53.24382531640629,0.0,0.0,34.71999355468752,1.0,0.2886751345948129,2.0,32.0,1.0,0.0,18.39275221093751,0.2886751345948129,0.0,0.0,0.0,0.0,0.5,0.0,0.4999999999999999,0.0,0.0,0.0,31.0,1.0,1.0000000000000002,0.0,4.470816957614232,2.891347180422886,0.0,13.973820906907896,1.5194103939921983,1.0,0.0,12.637846692788292,0.8034385644992271,70.0,0.0,0.8660254037844388,0.3704258626070077,0.0,9.234338706586776,0.0,0.0,5.243023577096503,0.5773502691896258,0.0,1.0,2.66418395426513,0.7135138244971886,0.3833222020281246,0.0,0.07905694150420949,0.0,0.0,0.0,-0.331193808823251,0.07905694150420949,0.0,6.0,0.0,0.19181443703161954,0.11180339887498948,0.0,114.04,0.0,0.0,0.4082482904638631,74.94276801171878,0.0,3.2,-0.03947345679424715
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"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",1.0,0.0,218.23795207812512,2.6666666666666665,0.014975484348926758,1.0,0.0,0.0,237.6540498906251,0.0,0.0,155.85186257812506,1.0,1.7071067811865475,0.0,44.0,0.0,0.0,27.51316091015625,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.4999999999999999,0.0,5.289747776722965,3.390476851879493,0.0,20.68708521109344,2.6699736429124927,0.0,0.0,20.764724372122046,1.75136542252504,87.43,0.0,1.914213562373095,0.33557802760701216,0.0,20.265325649663577,0.0,0.0,8.998425002311567,0.25,0.0,1.0,1.0,0.7187051023986349,0.3112424392766147,0.0,0.9198185274190359,0.0,0.0,0.0,-0.2702833234045351,0.48893821995291303,0.0,7.0,0.0,0.2065354861173099,0.589073306758206,0.0,154.05,0.0,0.07909649964604158,1.2071067811865475,224.3177797265626,1.0,2.34375,-0.10684886670000883
InChI=1S/C2I4/c3-1(4)2(5)6,0.0,10.331632653061224,1504.935964,3.0,0.0,0.5,0.3333333333333333,0.0,1472.3668259999997,2.0,0.0,745.6176359999998,0.0,1.3333333333333333,0.0,29.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.3333333333333333,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,11.141851056742198,5.320925528371099,0.0,448.5546503382264,8.96403419275698,0.0,0.0,43.26367945828788,6.428571428571429,0.0,0.0,1.3333333333333333,0.0,0.0,265.5410046274011,0.0,0.0,446.55465033822645,0.0,0.0,0.0,0.0,0.6540484549279709,0.014314779931196214,0.0,16.29940348404996,0.0,0.0,0.0,-0.0047715933103987425,0.0,0.0,6.0,0.0,-0.007157389965598109,3.2142857142857144,0.0,5.04,2.0,0.0,0.6666666666666666,1556.373548,0.0,2.2222222222222223,0.004771593310398742
"InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3",0.0,0.2493181537888863,2520.0787390695277,13.037573562698054,0.005483129013509606,1.0,0.5345177968644246,12.0,3157.110828456552,1.0,3.0,3101.6404775051506,1.0,4.920432848186243,7.0,4618.0,16.739238866868916,3.011752407372797,2660.944354022717,6.389738599219317,8.382701416086073,6.557213670719616,0.0,0.0,0.5,0.05892556509887897,0.0,0.0,0.21844336196330358,0.0,1141.0,0.0,0.4999999999999999,0.0,21.866020154762882,11.749671105539441,0.044194173824159216,34.54893807108189,9.441220913072309,3.0,0.1580980396264691,33.99627593139769,5.815649263883416,26.3,19.170786596833384,10.151145578201112,3.731400469875531,18.688534914344164,44.43865298980607,1.9829327692727625,0.0,45.66045988566282,6.884344576018661,1.4101372440538393,1.0,38.66418395426513,0.9276555868196429,0.2865019399827471,0.0,2.7118482455892856,4.195385631657931,0.5295450702218223,0.0,-0.20507184476770546,3.5336412793741974,3.265220367214378,31.03030303030303,1.745215423417239,0.11625905518649059,1.892056494095961,3.4426108496326187,4569.02,7.0,0.17677669529663687,2.741460130820694,2321.62640135003,0.0,16.63169280692266,-0.06118444703489371
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"InChI=1S/C39H42N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H,43,44,45)(H,46,47,48)",0.0,0.33159040181405147,4942.872078190737,11.275301957517701,0.0181421313140518,1.0,1.3660254037844388,24.0,6972.506443944484,0.0,1.0,7412.90173541212,4.0,9.182684284975453,6.0,11070.0,11.529934534133428,9.477228172826177,7138.623164481066,12.594897913821201,5.55773197837897,16.660303466882777,0.0,0.0,0.5,0.41666666666666663,1.7792036149628676,3.0,0.4898595981259042,0.0,1794.0,2.0,0.0,0.0,29.04582403980778,17.09096970477455,0.14318612606609032,67.98226119397513,13.079259236005898,4.0,0.1562880256883658,74.17360451764345,9.200091609475372,135.22,0.0,17.694654186603408,6.308582239544389,47.992518437678534,92.98032622605751,4.368982496737202,0.0,95.32606387560713,14.17829988867821,2.5236580635609642,0.0,93.82751807606579,0.8316369014688122,0.6554281741736209,16.0,3.514124397995347,11.768352407902432,1.7584224371101551,0.0,-0.40521740669100464,4.269636791466878,7.800306639510589,41.16941015089163,6.475993630472221,0.09006841625294132,1.8858377399580737,4.754907462483232,6766.11,2.0,0.045615045958664446,5.206752010405332,4232.5102050713285,0.0,18.556213017751478,0.0033890514108669972
"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",0.0,0.0,174.89793903125008,4.0,0.019823068711347928,1.0,0.0,1.0,125.04213343750004,1.0,0.0,74.68933662500002,0.0,0.0,1.0,20.0,0.0,0.0,28.106110562500007,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,4.129594157621162,2.1980190202424468,0.0,20.425899815697562,1.076576783291019,1.0,0.0,7.90354127887619,0.5345224838248488,0.0,2.381101577952299,0.7071067811865475,0.30304576336566325,0.0,6.90354127887619,0.0,2.0,5.90354127887619,0.35355339059327373,0.0,0.0,8.712949907848781,0.9130518466460422,0.0772592251275249,0.0,0.0,0.0,0.0,0.0,-0.03320786059202079,0.0,0.0,5.0,0.0,0.011353038097061336,0.0,0.0,44.02,0.0,0.0,0.0,206.06313207812508,0.0,4.0,-0.03659785878015091
"InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)",0.0,0.1621943936340495,312.7992852187501,2.6666666666666665,0.0,0.5,0.8660254037844388,0.0,369.14256506250007,1.0,1.0,178.62924887500003,1.0,2.5980762113533165,1.0,42.0,0.0,0.0,0.0,0.5773502691896258,0.4999999999999999,0.0,0.0,0.0,0.3333333333333333,0.0,0.4999999999999999,0.0,0.0,0.0,29.0,1.0,0.0,0.0,5.123248724019184,2.311624362009592,0.0,23.974837886779454,2.898849835807148,0.0,0.0,10.567725233141319,0.6988667728526481,37.3,0.0,1.7320508075688774,0.0,0.0,25.958685455407235,0.0,2.0,18.392303902788917,0.0,0.0,0.0,0.0,0.8765481599039701,0.31019037728432325,0.0,0.9091245736387522,0.0,0.0,0.0,-0.10052379881995298,0.27496989191694243,0.0,7.0,0.0,-0.13537466153311964,1.5768759702583188,0.0,58.04,1.0,0.3214285714285714,1.6547005383792515,305.80451932812514,0.0,1.8518518518518519,0.080803271710911
"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",0.0,0.0,315.96035857812507,0.9795918367346939,0.0,0.5,0.0,0.0,352.72692834375005,0.0,0.0,90.00373225000001,0.0,0.4082482904638631,2.0,26.0,0.0,0.0,0.0,0.4330127018922194,0.0,0.0,0.14433756729740646,1.0,0.3333333333333333,0.14433756729740646,0.0,0.0,0.0,0.4999999999999999,29.0,0.0,0.0,0.05590169943749474,4.203067944372926,2.3142083476100277,0.075,12.847713641002969,1.5557109715549928,2.0,0.0,8.334512937274763,0.9560235396269907,63.19,1.0,1.643846850117352,0.597213595499958,1.0000000000000002,11.919254709681667,0.15,0.0,5.339570409105964,1.1299361269508954,0.0,0.0,0.0,0.7187707134769455,0.15508122346134667,0.0,0.21213203435596426,0.2886751345948129,0.0,0.0,-0.111370421402331,0.22499999999999998,0.0,4.166666666666667,0.0,0.03830927419156121,0.15,0.0,114.03,1.0,0.0,0.2886751345948129,306.80477190625,0.0,1.6326530612244898,-0.004479464519903534
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,0.0,0.05,590.5840602656252,3.5,0.22641788737906896,0.5,0.5,0.0,793.2098597929693,0.0,0.0,745.1532530625002,6.0,2.99156383156272,0.0,354.0,0.0,0.0,545.4655582031252,2.8794454097708395,0.0,4.557640714150004,0.0,0.0,0.3333333333333333,0.06804138174397717,3.114327349038794,3.0,0.11785113019775792,0.0,147.0,0.0,0.0,0.0,7.254091659342569,3.592811711111361,0.03162277660168379,21.80669602090456,2.657117345692338,3.0,0.042426406871192854,20.397802085311803,1.6722936422477561,147.17999999999998,1.5000000000000004,4.644923705673915,1.0093157517449054,0.0,28.721209191934644,0.6673897472176791,0.0,27.643531332790985,3.088274216628679,0.26623376167863416,0.0,26.22002586817016,0.5911123088838455,0.263083451416866,0.0,0.654698487815602,2.8390912037585108,0.11309983690316842,0.0,-0.21469194768364594,0.6520712358155364,1.9414030135091846,13.066666666666666,0.8563047002507823,0.38452285319214397,0.4,0.7344031694343633,231.12,0.0,0.0,1.4999999999999998,512.0302346953125,0.0,5.365079365079365,-0.39173771331564855
"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",0.0,0.0,211.19507581591805,9.142857142857142,-0.055451676436935354,1.0,0.0,0.0,228.42665507690447,1.0,0.0,156.09971466601573,2.0,1.0386751345948129,1.0,139.0,0.0,0.0,121.15922828906257,0.9844542311218422,0.0,0.5850249857605,0.0,0.0,0.5,0.0,2.5864092898589326,0.0,0.0,0.0,87.0,3.0,0.0,0.0,5.24350698501472,2.8372686500012407,0.0,19.882739279266268,2.0553299137498966,2.0,0.0,18.881142159113118,0.7531259512319393,116.67000000000002,0.4999999999999999,1.7082511097181943,0.40940187698804564,1.1547005383792517,18.931914137722874,0.18105587026658593,0.0,11.34614760816445,1.0406404489697394,0.09349113445852306,0.0,9.239299508494199,0.7527697342656068,0.5622796847338737,0.0,0.1663786351576928,0.5103103630798288,0.0,0.0,-0.26730716954229444,0.13702206762187033,0.6123724356957946,10.0,0.0,-0.16300760494982375,0.3875569327505047,0.07642973086999337,199.07,1.0,0.038749212914606423,1.9689084622436843,209.3072068923341,1.0,4.0,0.32101765351846484
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InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,0.0,0.0,229.10719545312503,1.1851851851851851,-0.04272930124135407,1.0,0.0,3.0,260.79846053125004,2.0,0.0,100.6543146875,1.0,0.49279927982674443,0.0,43.0,0.0,0.0,39.87075875000001,0.5948613524427102,0.0,0.20412414523193154,0.14433756729740646,0.0,0.5,0.10206207261596577,0.0,0.0,0.10206207261596577,0.0,44.0,0.0,0.33333333333333337,0.039283710065919304,3.6258976576862296,1.9195456018792558,0.022680460581325723,8.548938071081892,1.1332707073421946,0.0,0.009259259259259259,7.996275931397696,0.6593369410140684,26.3,3.3019272488946267,2.052095140581215,0.35831930379476845,2.8284271247461903,9.328367908530259,0.08407888922146678,0.0,5.106561012673511,1.4186112615457085,0.018518518518518517,0.0,2.66418395426513,0.7184304104297574,0.274494914157194,3.0,0.10634519790961638,0.49279927982674443,0.0,0.0,-0.10718353721563467,0.10011639669895638,0.20412414523193154,5.142857142857143,0.0,-0.10300687322910633,0.06804138174397717,0.018518518518518517,79.02,0.0,0.0,0.20412414523193154,216.84902215625007,0.0,2.34375,0.11567225460749807
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InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,0.0,0.39413209043945924,1269.2523375742196,2.020408163265306,-0.0322349932051764,0.5,0.6838556153754725,6.0,1798.4513940556642,0.0,0.0,1833.3362345,2.0,3.8305787348964473,0.0,268.0,0.0,9.125465128398087,1116.6455164140627,6.027634589551584,0.0,8.447735407090455,0.0,0.0,0.3333333333333333,0.037037037037037035,0.4999999999999999,0.0,0.20656852848850465,0.0,128.0,0.0,0.0,0.0,9.933177271566093,4.9234887169892945,0.015625,54.47366791160228,4.0654501304042325,0.0,0.09557313579122446,25.031958324504153,3.6260049206274876,45.82,0.0,5.301423657900224,2.0200221281164503,0.0,42.28872325054791,1.010011064058225,5.0,81.91484098187759,3.8305787348964464,0.4581305320291125,0.0,78.7179258000305,0.4613171214393938,0.2297225931574903,0.0,2.386756994546397,2.2115856637445197,0.13349213022333178,0.0,0.02725146585528241,3.18857365712355,1.1485595184788984,12.071428571428571,0.42459635611621316,-0.07527193108094077,0.8018528859547923,4.067830611844901,14.08,0.0,0.0,1.4066948930938208,1083.0467345839847,0.0,4.244897959183674,-0.12243934275829581
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,0.0,0.4821428571428571,1287.0637977656252,1.5625,3.469446951953614e-18,0.25,0.6666666666666667,6.0,1797.3913584375007,0.0,0.0,1744.3162347890623,0.0,3.642734410091836,0.0,174.0,0.0,9.125465128398087,845.6205555703131,4.976067743425168,0.0,7.0196571706933115,0.0,0.0,0.2,0.037037037037037035,0.0,0.0,0.2222222222222222,0.0,102.0,0.0,0.0,0.0,9.80336051416609,4.901680257083045,0.015625,58.27769944709269,4.151680257083045,0.0,0.10630250803384515,23.71062383662857,4.0044115571129515,0.0,0.0,4.976067743425169,2.0022057785564757,0.0,41.42124767325714,1.0011028892782379,6.0,90.69894712034986,2.8729340511723356,0.453676444639119,0.0,69.98832328372126,0.3824350417308759,0.18930456342367571,0.0,2.7789914928421893,1.65868924780839,0.12053571428571427,0.0,-3.469446951953614e-18,3.659783702265477,0.8293446239041946,10.083333333333334,0.2222222222222222,-0.09465228171183786,0.8504200642707612,4.7816473402602,12.06,0.0,0.0,1.1547005383792517,1112.0292319921878,0.0,3.3950617283950617,-0.04732614085591892
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InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,0.0,0.0,292.19618328125017,1.5,-0.0002870808036290078,0.3333333333333333,0.0,1.0,321.0689908125002,0.0,5.0,188.0625053125001,1.0,0.4082482904638631,0.0,42.0,0.0,0.0,27.693975750000014,0.4330127018922194,0.0,0.4082482904638631,0.0,0.0,0.25,0.10206207261596577,0.0,0.0,0.10206207261596577,0.0,45.0,0.0,0.0,0.0,4.443782196396601,2.9112309264184795,0.08838834764831843,7.774469035540946,2.099335306374634,5.0,0.036084391824351615,7.332091977132565,1.411230926418479,17.07,6.083643418932058,1.893846850117352,0.9461142625940434,3.041821709466029,8.66418395426513,0.6323921585058765,0.0,5.66418395426513,1.3067128222475322,0.07216878364870323,0.0,1.332091977132565,0.29226085753945863,0.11986050284696956,0.0,0.14433756729740646,0.9010475702906076,0.0,0.0,-0.024086368388643427,0.15309310892394865,0.20412414523193154,5.142857142857143,0.0,-0.03195906294813795,0.10206207261596577,0.14433756729740646,247.01,1.0,0.0,0.2886751345948129,282.3261523281252,0.0,2.34375,-0.003597739283074392
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"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",2.0,0.035355339059327376,1241.1777576270902,3.769230769230769,0.2523342126918731,0.8,0.11785113019775793,0.0,1624.1025788344266,0.0,0.0,1368.4762998185122,1.0,3.2399432555624026,0.0,471.0,0.6962383250419169,0.4999999999999999,1023.485779014103,3.7217056112595976,1.2205432007722365,2.9565035952641314,0.09622504486493763,1.0,0.4444444444444444,0.23230780835289197,0.0,1.0,0.30034919009686917,0.0,220.0,0.0,0.5723571212766659,0.061237243569579464,12.250402534716558,9.068985258589604,0.09330127018922194,43.85150966035183,9.804130349658612,1.0,0.12359455490991503,40.16874048381045,7.959329475870929,152.86,0.0,5.549077794994574,4.015932144500125,0.8164965809277259,56.92297245913961,2.620073149410904,0.0,42.076882051403445,3.348031485603731,2.1592737293202138,3.0,33.433294905211774,0.6829531192278291,0.701591097374017,0.0,4.73424863122831,2.1934506905271283,1.4780878441748726,0.6506976368304991,-0.5248987125913922,4.544061986602583,1.4613064545675878,14.0625,0.7778959688802805,0.3656211404458426,2.485207705889298,2.6243613210036694,489.1,2.0,0.3354101966249685,1.5332697675907512,1099.3106459965281,1.0,6.074380165289257,-0.3648645417646607
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InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,2.0,0.5805847497871377,1365.8916626660152,5.325443786982248,-0.07048787708537187,0.75,0.47140452079103173,0.0,1562.3053667954096,0.0,0.0,1346.3645880917963,0.0,2.414213562373095,0.0,226.0,0.0,0.33333333333333337,912.8969156249997,1.1924500897298753,2.5298221281347035,1.2142448033639455,0.0,0.0,0.42857142857142855,0.0,0.0,2.0,0.0,0.0,122.0,0.0,0.0,0.0,10.463912693795816,5.644406234515717,0.0,37.230972756353,5.2324448754867,0.0,0.0,24.803985455744613,4.203039936674047,121.26,0.0,3.353492644105022,1.9442768813996514,0.0,38.048897570094574,1.287724577811844,0.0,42.84069825536816,1.1924500897298753,0.8401377050619845,0.0,18.351075093678787,0.3828881128374397,0.1775770877311566,0.0,2.7983561241578077,0.799572491411848,0.2247191011235955,0.0,-0.15535989123324445,2.0410336958009814,0.6071224016819728,12.0,0.2222222222222222,0.08414906538323091,1.0277983452870956,1.996557973622965,397.06,2.0,0.0,1.1380711874576983,1310.7729096220696,0.0,5.612244897959184,0.005100311477991632
"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",0.0,0.0,338.8576259062502,1.5,-1.3943119085899733e-05,0.3333333333333333,0.0,0.0,374.3454813125003,0.0,6.0,222.99720618750018,0.0,0.4082482904638631,0.0,42.0,0.0,0.0,36.68652043750003,0.4330127018922194,0.0,0.4082482904638631,0.0,0.0,0.25,0.10206207261596577,0.0,0.0,0.10206207261596577,0.0,45.0,0.0,0.0,0.0,4.690234444311989,3.1498299142610597,0.10206207261596577,7.35998030127648,2.3980900963552916,5.0,0.05892556509887897,7.166181933180445,1.6498299142610597,26.02,6.083643418932058,1.893846850117352,1.134166792179185,3.041821709466029,8.33236386636089,0.7790391023624613,0.0,5.33236386636089,1.3067128222475322,0.11785113019775793,0.0,1.1661819331804453,0.28510244978899196,0.026977282778788417,0.0,0.23570226039551587,0.9010475702906076,0.0,0.0,-0.008659234540577125,0.25,0.20412414523193154,5.142857142857143,0.0,-0.004472171329083292,0.16666666666666666,0.23570226039551587,358.01,0.0,0.0,0.2886751345948129,327.3822579531252,0.0,2.34375,-0.0003432924006478924
"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)",0.0,0.1956048142149063,970.1248476762696,2.0833333333333335,-0.1006911124226805,0.5,0.5729551693299695,4.0,1338.4585569580083,2.0,0.0,1299.9042187753907,1.0,3.291374799405196,0.0,226.0,0.0,8.098009088008032,763.3280936982424,4.43351977999542,0.0,6.28542754048753,0.0,0.0,0.3333333333333333,0.045360921162651446,0.4999999999999999,0.0,0.207632824694552,0.0,119.0,1.0,0.0,0.0,8.28170600773645,4.114459801618204,0.013975424859373685,38.407748397181194,3.211954344706412,0.0,0.06259635456276469,20.01804167212075,2.4099438776133555,75.68,0.0,4.731859170589685,1.2620749660551982,0.0,33.47071744350398,0.6947243240428013,3.0,50.510662415399736,3.1248337141007507,0.2879604558376184,0.0,40.68092417345543,0.682305041161975,0.41399468366918685,0.0,1.3804526538523,2.1384194299310137,0.07820406328316373,0.0,-0.14502544183960692,1.5317986842465023,1.1050292643354407,11.076923076923077,0.4318243801070623,-0.1214156300776836,0.5839605225111597,1.8223316263859504,100.07,1.0,0.0,1.2824686264064293,843.9204399211428,0.0,4.022160664819944,0.1139418420640658
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InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,0.0,0.037267799624996496,616.9741378476565,3.5,-0.20467665963391943,0.5,0.5,6.0,825.737978885742,0.0,0.0,776.6693143593743,6.0,2.99156383156272,0.0,354.0,0.0,1.5000000000000004,573.3515171367186,2.8794454097708395,0.0,4.557640714150004,0.0,0.0,0.3333333333333333,0.06804138174397717,3.114327349038794,0.0,0.11785113019775792,0.0,147.0,0.0,0.0,0.0,7.0231813368519305,3.4983163158291477,0.024056261216234408,20.72675511707512,2.4789387263888485,0.0,0.03227486121839514,18.819315381941028,1.5197538666544177,137.45999999999998,1.5000000000000004,4.644923705673915,0.8957746714426671,6.240251469155711,26.313050568500895,0.5801365082447609,0.0,25.982195324673448,3.088274216628679,0.2385718422732806,0.0,23.563590428961547,0.4904270268614375,0.17804352696616613,3.0,0.5352804284586149,2.8390912037585108,0.09352945671585926,0.0,0.024718831852710794,0.5321250525829211,1.9414030135091846,13.066666666666666,0.8563047002507823,0.025336159688181398,0.33541019662496846,0.5800786425670276,114.09,0.0,0.0,1.4999999999999998,534.0514628144532,0.0,5.365079365079365,-0.00217214861088028
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0.0,0.0,480.79052648437516,1.8,-0.02313145884844459,0.6666666666666666,0.0,6.0,564.6307612500002,0.0,0.0,375.50801545312515,0.0,0.8164965809277261,0.0,62.0,0.0,0.33333333333333337,101.46899039062501,0.7600796553858447,0.0,1.1380711874576985,0.0,0.0,0.4,0.08333333333333333,0.0,0.0,0.16666666666666666,0.0,58.0,0.0,0.0,0.0,5.577187914813867,2.9552606240736,0.027777777777777776,23.425899815697562,2.3093073414159546,0.0,0.0629940788348712,11.90354127887619,1.3074957921448715,0.0,3.3019272488946267,2.304530452640311,0.6815256738502137,5.656854249492381,17.80708255775238,0.5991702711883733,2.0,14.80708255775238,1.4267463220525114,0.1259881576697424,0.0,5.90354127887619,0.5565385807285321,0.05092299479224868,4.0,0.4364357804719848,1.304737854124365,0.0,0.0,-0.015289794827271629,0.3442060479057348,0.3333333333333333,6.125,0.0,-0.002330038547679748,0.3779644730092272,0.4994121449921815,88.02,0.0,0.0,0.5773502691896258,452.6002229765626,0.0,2.52,-0.0013617858813770188
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InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,0.0,0.0,351.2762058515626,1.5,-1.234096748698556e-05,0.3333333333333333,0.0,6.0,386.59115573437504,0.0,0.0,229.68657225000004,0.0,0.4082482904638631,0.0,42.0,0.0,0.0,38.188848726562505,0.4330127018922194,0.0,0.4082482904638631,0.0,0.0,0.25,0.10206207261596577,0.0,0.0,0.10206207261596577,0.0,45.0,0.0,0.0,0.0,4.520644764975811,2.4776303120368,0.032075014954979206,14.712949907848781,1.732003939897603,0.0,0.036369648372665396,8.951770639438095,0.9850868746912,0.0,6.083643418932058,1.893846850117352,0.5601456979237286,3.041821709466029,11.90354127887619,0.3184382473996176,1.0,8.90354127887619,1.3067128222475322,0.07273929674533079,0.0,2.951770639438095,0.4443904562632703,0.025339813535455585,5.0,0.2182178902359924,0.9010475702906076,0.0,0.0,-0.008229607667980636,0.1889822365046136,0.20412414523193154,5.142857142857143,0.0,-0.004117807454735427,0.1889822365046136,0.14547859349066158,102.01,0.0,0.0,0.2886751345948129,338.9157357539063,0.0,2.34375,-0.00031015067752474456
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.0,0.857142857142857,1349.0022958125007,1.5625,-3.469446951953614e-18,0.25,0.6666666666666667,0.0,1878.3134632500012,0.0,6.0,1810.2677579062504,0.0,3.642734410091836,0.0,174.0,0.0,9.125465128398087,871.1110262812501,4.976067743425168,0.0,7.0196571706933115,0.0,0.0,0.2,0.037037037037037035,0.0,0.0,0.2222222222222222,0.0,102.0,0.0,0.0,0.0,10.267462129303846,5.927922024247862,0.037037037037037035,58.27769944709269,5.690274214489977,0.0,0.2519763153394848,23.71062383662857,5.856709920927148,0.0,0.0,4.976067743425169,3.3813730494128404,0.0,41.42124767325714,1.9522366403090492,6.0,90.69894712034986,2.8729340511723356,0.9988242899843631,0.0,69.98832328372126,0.5386031807395829,0.2987281902502879,0.0,4.48108784786927,1.65868924780839,0.2857142857142857,0.0,3.469446951953614e-18,6.421273923236469,0.8293446239041946,10.083333333333334,0.2222222222222222,-0.14936409512514395,1.3093073414159544,9.349384774629947,192.06,0.0,0.0,1.1547005383792517,1161.4909872187504,0.0,3.3950617283950617,-0.07468204756257198
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"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",0.0,0.0,280.4356540703126,1.5,-2.8063179443270974e-05,0.3333333333333333,0.0,6.0,309.0358756093751,0.0,0.0,183.18041972656255,0.0,0.4082482904638631,0.0,42.0,0.0,0.0,28.953431035156253,0.4330127018922194,0.0,0.4082482904638631,0.0,0.0,0.25,0.10206207261596577,0.0,0.0,0.10206207261596577,0.0,45.0,1.0,0.0,0.0,3.833964941448087,2.134290400272938,0.032075014954979206,7.774469035540946,1.335549158936787,0.0,0.014344382763731175,7.332091977132565,0.7561936001819588,20.23,6.083643418932058,1.893846850117352,0.4279941042701233,3.041821709466029,8.66418395426513,0.24214048922987058,0.0,5.66418395426513,1.3067128222475322,0.02868876552746235,0.0,1.332091977132565,0.4571255119242938,0.054992010782069486,5.0,0.08606629658238704,0.9010475702906076,0.0,0.0,-0.017580193246339217,0.07453559924999299,0.20412414523193154,5.142857142857143,0.0,-0.00918847638432451,0.07453559924999299,0.0573775310549247,127.01,0.0,0.0,0.2886751345948129,270.77004936718754,0.0,2.34375,-0.0006992725809277456
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"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",0.0,0.0,360.1667568691408,1.8,-0.026567916456910257,0.6666666666666666,0.0,6.0,425.9715089531252,0.0,0.0,281.8449676406251,0.0,0.8164965809277261,0.0,62.0,0.0,0.33333333333333337,71.75665403906251,0.7600796553858447,0.0,1.1380711874576985,0.0,0.0,0.4,0.08333333333333333,0.0,0.0,0.16666666666666666,0.0,58.0,1.0,0.0,0.0,4.333964941448087,2.3336491373907102,0.027777777777777776,9.134449336817426,1.5915322230804947,0.0,0.028460107352488433,8.49827391031301,0.8930881343562785,46.25,3.3019272488946267,2.304530452640311,0.47432184495591706,5.656854249492381,10.99654782062602,0.30828851880460933,0.0,7.99654782062602,1.4267463220525112,0.056920214704976865,0.0,2.49827391031301,0.6949775821757177,0.0707517493433516,4.0,0.19717740769349817,1.304737854124365,0.0,0.0,-0.021239267391985388,0.15550891855172594,0.3333333333333333,6.125,0.0,-0.0048459304266827855,0.17076064411493064,0.16353082890994908,169.02,0.0,0.0,0.5773502691896258,339.59751387597663,0.0,2.52,-0.001940080975157384
"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",0.0,0.02151657414559676,452.95514908007834,1.7041420118343196,-0.019701781554399483,0.6666666666666666,0.16666666666666666,6.0,567.3943841250001,0.0,0.0,430.1268116328126,0.0,1.4782780961775843,0.0,84.0,0.0,1.6509636244473134,150.62841543554694,1.5580286054249617,0.0,2.0759330939284544,0.0,0.0,0.4,0.06804138174397717,0.0,0.0,0.2041241452319315,0.0,67.0,1.0,0.0,0.0,4.833964941448087,2.53899093865219,0.024056261216234408,10.494429638093907,1.8182531129381962,0.0,0.03853606485057616,9.664455843493455,1.0515872508354855,72.27,1.6509636244473134,2.8603662194915747,0.5729969845373399,5.853800636117529,13.328911686986912,0.32458507664007746,0.0,11.882373284053525,1.816762979226178,0.09096101859004121,0.0,5.024436144769936,0.5224657614494701,0.09298737049702965,3.0,0.3425184655871458,1.3316001604737502,0.006211299937499416,0.0,-0.018952070975117762,0.30627100370473703,0.5044733353288007,7.111111111111111,0.06804138174397717,-0.026724292573496546,0.24410810063506125,0.29811275391715836,217.03,0.0,0.0,0.7600796553858447,417.245648458008,0.0,2.7222222222222223,-0.0002096294932282007
"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2",0.0,0.06048179626784114,540.2198132153322,1.859504132231405,-0.021219868242326682,1.0,0.42198633959584164,2.0,734.853374697266,1.0,2.0,612.0859703859866,1.0,2.754694019524953,1.0,188.0,0.0,6.083643418932058,359.1982184243165,3.7559557565117183,0.0,4.686456158368913,0.07856742013183861,0.0,0.5,0.2810631815581673,2.350338279673796,0.0,0.44922096000110084,0.0,109.0,4.0,1.706393759232683,0.029462782549439483,5.967158282493358,3.1958475605153454,0.05539078987884799,16.646814213245676,2.30967820847697,1.0,0.05844519186462985,14.324643839927948,1.4760022804717896,107.22000000000001,0.0,4.4210621775740995,0.8227770345096006,2.0068539044005766,21.42748078399915,0.38765473624641644,0.0,24.30355003030619,2.8199920665491054,0.1398512097118653,1.0,15.315958969418226,0.7904838714543557,0.6339468070420361,0.0,0.6110945843380685,1.8174220714866625,0.029729895476042503,0.0,-0.16841792429374408,0.6493950306140414,0.8767105021365773,10.083333333333334,0.24250244274579608,-0.21894337843661088,0.33556872562387485,0.5686446978259809,268.06,3.0,0.0,0.9923874637387367,472.3216225270998,0.0,3.8062283737024223,0.07237118089182436
"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",0.0,0.06539025806901429,560.7377755253908,2.25,-0.05232721232963517,1.0,0.2878633639084475,0.0,741.7197275529788,3.0,0.0,604.9146210732424,2.0,1.9440768019989072,3.0,193.0,0.9085602964160698,0.4999999999999999,412.3118220078126,2.9158526412191126,1.1547005383792517,3.521697515220212,0.09622504486493763,0.0,0.5,0.21982198216447035,0.7211247851537042,0.0,0.322104280909032,0.0,109.0,1.0,0.0,0.028867513459481284,6.59691479449028,3.4389051190456774,0.06218987247003249,15.40334801045228,2.2959659204711143,2.0,0.06742575056593922,14.436106770348468,1.5446954127239922,81.65,1.3103706971044482,3.7145000544741054,0.9783682928544705,2.94168275343288,19.48779716857427,0.45804846104381564,0.0,18.183094846282792,2.965128878774629,0.14713802193998965,0.0,16.598020856469955,0.6937905003062966,0.3084126108114464,1.0,0.6105944949286903,1.9653868897333144,0.04125223338577702,0.0,-0.12810804014393196,0.7723282809485311,0.9773392050234736,10.083333333333334,0.2506827652070229,-0.09150195045422663,0.27405976804816856,0.6384340309199271,309.06,0.0,0.0,0.8412011207047578,497.08564973095713,0.0,4.296875,0.1379201678910138
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,0.0,0.38481514053321014,1146.2686275722656,1.5625,-4.316256525572354e-06,0.25,0.6666666666666667,6.0,1599.271831718751,0.0,0.0,1551.8575370468748,0.0,3.642734410091836,0.0,174.0,0.0,9.125465128398087,752.3265114140626,4.976067743425168,0.0,7.0196571706933115,0.0,0.0,0.2,0.037037037037037035,0.0,0.0,0.2222222222222222,0.0,102.0,1.0,0.0,0.0,9.116680690638367,4.558340345319183,0.015625,51.33921857478485,3.808340345319184,0.0,0.09557313579122446,22.09094517432304,3.443430734792432,20.23,0.0,4.976067743425169,1.7217153673962162,0.0,38.18189034864608,0.8608576836981081,5.0,77.89774995430311,2.8729340511723356,0.383553841849054,0.0,58.806804779980055,0.3888360257218845,0.2263496522470146,0.0,2.3038456484626364,1.65868924780839,0.09620378513330255,0.0,-0.0017976920136048326,2.8750188303131567,0.8293446239041946,10.083333333333334,0.2222222222222222,-0.11121622480239163,0.7645850863297958,3.638599582430285,37.06,0.0,0.0,1.1547005383792517,991.5759041337893,0.0,3.3950617283950617,-0.055334250540427794
"InChI=1S/C7H10N2O4S/c1-5-4-6(8)2-3-7(5)9-13-14(10,11)12/h2-4,9H,8H2,1H3,(H,10,11,12)",0.0,0.041666666666666664,859.9561613763732,4.38781163434903,-0.04754642034053874,1.0,0.11785113019775793,5.0,1144.8430834114386,0.0,0.0,945.9171477742922,2.0,2.1104269659798263,1.0,323.0,1.040041911525952,1.6509636244473134,681.8500983880007,2.5227774212799714,1.6509636244473134,3.0443070695200745,0.0,0.0,0.5,0.06804138174397717,1.5000000000000004,0.0,0.18419528592042317,0.0,170.0,1.0,1.5000000000000004,0.0,7.593349605012155,4.004055116287177,0.024056261216234408,23.945589783166756,2.942538550157763,0.0,0.049973280713240496,25.111423270036518,1.5807455042684617,110.02999999999999,1.6509636244473134,3.8742769426580312,0.9476072404373831,5.853800636117529,27.75708919412217,0.5588699704806289,0.0,20.825263615920186,2.7753531961376017,0.268643660849124,1.0,17.830668071442684,0.9269780689955052,0.29833611650959985,3.0,0.5827392488032341,2.102214060402563,0.0688282035641462,0.0,-0.2360375821646425,0.5978168516743689,1.4419988230958438,12.071428571428571,0.472422378096741,0.07524346778517972,0.4912171830756996,0.6020090835873287,394.07,0.0,0.018622264532055302,2.2517042334368167,789.3236133123933,0.0,4.68,0.053638813486903865
"InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)",0.0,0.011180339887498949,538.535601457016,6.1875,0.33376776295948657,0.8,0.11785113019775793,1.0,616.2365322708437,1.0,0.0,608.0355460325011,0.0,1.4092425024487352,2.0,344.0,1.0339463079143412,1.6509636244473134,541.0295775491179,2.083588584443494,1.38959662104197,2.0353124896176733,0.0,3.0,0.4444444444444444,0.0,0.25,0.0,0.0,0.9654893846056297,174.0,2.0,0.4082482904638629,0.0,7.798636644650161,3.679404607752158,0.0,17.763328311728763,1.9440233210277773,1.0,0.0,15.546829127546982,1.005716222830763,110.56,0.16666666666666669,3.544209560975315,0.5269732410524872,2.29417347399519,18.681640645824128,0.2001485274960069,0.0,19.93070179513674,2.699578916226588,0.08074884318660666,1.0,21.2854945144313,0.807155488219005,0.5615375148305488,0.0,0.22416590938106148,1.2851848640625934,0.03305357140405554,0.0,-0.27102627425960496,0.22326564842094274,0.6305792693360107,14.0,0.29451216234584104,0.014070805279634991,0.15062305898749054,0.16239434796263863,347.07,3.0,0.0,0.6910440616569955,519.7410963862228,0.0,8.32,-0.21302063820212588
"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",0.0,0.0,777.2370958272097,3.7037037037037037,0.2848979044069867,1.0,0.0,0.0,962.5604916834717,0.0,0.0,887.1414528681643,0.0,1.093412988719178,4.0,260.0,1.511857892036909,1.5000000000000004,714.383355211548,2.0614230574675854,1.422757321796025,2.3891196974997495,0.0,3.0,0.5,0.06804138174397717,0.0,0.0,0.1642664266089148,4.061261981781177,151.0,0.0,0.0,0.0,8.389747767900651,4.508042994920528,0.013975424859373685,22.51285141423118,2.631523322475927,2.0,0.028346642276159684,16.613589971242554,1.4589309802983224,61.14,0.16666666666666669,3.5319180375750503,1.015113500109301,1.88988157484231,23.736829156506644,0.5494590213894661,1.0,20.731542543861096,3.1860519445623,0.3342652286538706,0.0,23.071573408366813,0.8568595997809247,0.36242739109006045,0.0,0.3075586474582044,2.0799706883561937,0.10820955044683221,0.0,-0.35316479107336657,0.46173852900609064,1.4998060543625225,11.076923076923077,0.6106504100245024,0.37957962504599396,0.23267483764677221,0.4438044125141078,469.06,3.0,0.0,0.696923425058676,716.777685978058,0.0,5.671875,-0.3920023585504059
"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)",1.0,0.07064354645876383,746.9915755448608,5.4809688581314875,-0.033590541803523784,1.0,0.28867513459481287,0.0,879.0580914303741,2.0,0.0,869.5121818190307,1.0,2.2230579177216416,0.0,337.0,0.0,1.3103706971044482,706.5172999645993,2.1979064898552565,3.5361020266684324,2.366865145017085,0.0,2.0,0.5,0.0,0.16666666666666669,1.0,0.0,0.33333333333333337,161.0,1.0,0.7071067811865474,0.0,9.330095834319149,4.914007760886093,0.0,23.531101048902293,3.1925582559997534,0.0,0.0,18.886399536652945,1.8198299088233876,99.79,0.0,4.046694472334371,0.947014762099205,0.0,23.38082405612239,0.48093579345069626,0.0,27.879779789856112,2.0858500517578746,0.12308066440987583,1.0,22.164471843566428,0.6183351085516087,0.500825946025428,0.0,0.739745228121485,1.2175493676617992,0.0519884398960486,0.0,-0.3573164037308509,0.8024677804756112,0.7227759819499027,14.0,0.38033695638617954,0.07558575744488089,0.44700581263142064,0.7869469781973969,494.07,3.0,0.0,0.9811252243246882,718.6968610673522,0.0,7.3125,0.11751795104878632
"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3",0.0,0.0,409.793469669983,5.4809688581314875,0.2150464137103164,1.0,0.0,2.0,493.08293044390877,1.0,0.0,467.02152660742183,2.0,2.510636633029605,1.0,332.0,1.1429761718795197,0.4999999999999999,411.9276433930818,3.209718880682222,2.4294656967603077,2.5780157039198657,0.0,0.0,0.5,0.0,0.16666666666666669,0.0,0.0,0.0,159.0,0.0,2.4294656967603077,0.0,8.697996067186828,4.010460824979392,0.0,24.297228013530734,2.634299551935703,0.0,0.0,24.733558150336346,1.577339450876504,80.87000000000002,0.0,4.050029052725671,0.7528181987134899,2.0,28.486170025811003,0.3401507172805582,0.0,24.47487494838608,2.3168228508775024,0.08798476596627883,4.0,20.78451351097378,0.8683133187031052,0.8319885862218367,0.0,0.5526887386131181,1.1207604386544725,0.04613962479352426,1.853144011581398,-0.7632722005814264,0.5797886831981338,0.5202200572599405,14.0,0.34344336196330355,0.6668852663201804,0.34862919408062376,0.4377448930944647,494.07,2.0,0.01864322375594512,1.5041269644862627,395.755301905304,1.0,6.477508650519031,-0.4129699404208676
"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)",1.0,0.0,651.5278989052125,6.25,-0.025128229057630975,1.0,0.0,0.0,762.1697282867432,1.0,0.0,582.9863644790955,0.0,1.9499060610132921,2.0,233.0,1.437216447852337,0.0,389.8642295874023,1.5555684937158856,0.9611245656539016,0.8379059908594818,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.33333333333333337,135.0,1.0,0.4999999999999999,0.0,8.551984217544954,4.665116853496261,0.0,20.396651712084864,4.099997743585372,0.0,0.0,16.055761759979045,2.3729570410896894,79.48,0.0,3.2045070218971734,0.4423904557443812,0.33333333333333337,21.555203686826577,0.19666966340376157,0.0,16.35553696712383,1.309978016267146,0.12006793977675537,1.0,12.05122118259128,0.7569004467665896,0.2909974372457524,0.0,1.8238886754026522,0.7198613524427102,0.0668714962287735,0.0,-0.21339309664112385,1.0384974562789844,0.6159990997834306,12.0,0.31856842356207543,0.0626395238284905,1.6489791805235412,0.30036259188273945,493.05,1.0,0.35355339059327373,1.4957819157813603,637.7035971850281,0.0,5.612244897959184,0.04466623817156739
"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)",0.0,0.0,450.10488548638915,5.4809688581314875,0.16085403665478315,1.0,0.0,2.0,538.5328853150024,1.0,0.0,507.81814329882803,1.0,2.510636633029605,1.0,332.0,1.1429761718795197,0.4999999999999999,447.38923570167526,3.209718880682222,2.4294656967603077,2.5780157039198657,0.0,1.0,0.5,0.0,0.16666666666666669,0.0,0.0,0.0,159.0,1.0,1.853144011581398,0.0,8.775926677259019,4.088391435051582,0.0,23.882739279266268,2.6929455004720624,0.0,0.0,24.40173806243211,1.616502746894816,87.16000000000001,0.0,4.050029052725671,0.774282775964228,2.0,28.09925254338455,0.35115294647296696,0.0,24.308964904433964,2.316822850877503,0.09330046283709209,3.0,20.397596028547333,0.6701839176394491,0.70724447565145,0.0,0.5671224953428587,1.1207604386544725,0.05054342658847576,1.5000000000000004,-0.6823322905940019,0.5959674784249277,0.5202200572599405,14.0,0.34344336196330355,0.625794880246198,0.3582516985671175,0.45318086319290163,547.07,2.0,0.01864322375594512,1.5041269644862627,435.81901791116337,1.0,6.477508650519031,-0.3759816206528053
"InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3",0.0,,,1.8,0.0004236533376321527,0.3333333333333333,,0.0,,0.0,3.0,,0.0,,2.0,59.0,3.7010717248715337,0.0,,,0.0,,,0.0,0.25,,0.0,0.0,,0.0,52.0,0.0,0.0,,,,,8.359980301276481,,5.0,,8.664727732721781,,0.0,6.083643418932058,,,0.0,11.332363866360891,,0.0,7.166181933180445,,,0.0,2.0,0.5157921660480066,0.11398367858776823,0.0,,,,0.0,-0.08176702968518726,,,6.125,,0.01831478429202792,,,520.01,0.0,,,,0.0,2.0826446280991737,0.006036752761643077
"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",2.0,0.0,953.2951696801148,6.122448979591836,0.1252579669871426,1.0,0.0,0.0,1078.3767968843993,0.0,0.0,1023.5496255979002,0.0,1.4356601717798214,6.0,280.0,3.347586388884488,0.0,869.6741381091916,2.3106601717798205,0.0,1.7329951288348662,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,146.0,0.0,0.0,0.0,11.660799106348557,9.678527284143911,0.0,38.58261098671698,9.972249504052925,4.0,0.0,34.31393845159494,8.145296659257196,110.96000000000001,1.4708413767164403,3.0909902576697323,7.65718625377326,0.0,44.326060946362205,4.776201207776944,0.0,34.389706251461085,2.3838834764831844,3.5682943277082244,2.0,35.832501541615926,0.6267606553724674,0.3241949620836116,0.0,3.2920358442763042,1.1035533905932737,1.161895003862225,0.4999999999999999,-0.25776343569270926,5.677506311992911,0.7285533905932737,13.0,0.25,0.20785768615614036,2.1908902300206643,4.923559547193578,685.06,0.0,0.3354101966249685,0.9267766952966369,920.4534686134948,1.0,7.408163265306122,-0.1964682987707881
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,0.0,0.08183170883849714,652.1094197285157,1.75,0.06788943578860497,0.6666666666666666,0.19245008972987526,5.0,824.4507145195314,0.0,0.0,703.993299859375,0.0,1.5395305738363136,0.0,112.0,0.0,2.381101577952299,316.7963575546876,2.459076175715569,0.0,2.3570564387502557,0.0,0.0,0.4,0.06804138174397717,0.0,0.0,0.18419528592042317,0.0,74.0,0.0,0.0,0.0,6.447051241124199,3.351517152633953,0.024056261216234408,25.78588011697404,2.5228623367548284,0.0,0.0665826031671153,14.069723212056637,1.7045064723894126,23.79,2.94168275343288,3.252139974337878,1.0865893549040797,6.447419590941251,20.973264490932827,0.43331795272517465,2.0,25.042987702989464,2.5555325468776138,0.21654073789300152,0.0,24.83345823429626,0.664355317791779,0.15683866583903028,3.0,0.7581653826045129,1.2387695676514365,0.03803552335229743,0.0,-0.021807435246853066,0.971701959604253,0.6529083687052708,8.1,0.19245008972987526,-0.015119805186935249,0.38982683535398854,0.8136121497244608,79.03,0.0,0.0,0.6074872842789861,588.4235902392579,0.0,3.408284023668639,-0.10863267269683129
"InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)",0.0,0.11287321550923307,885.4278717474671,3.5918367346938775,-0.12882292218896121,1.0,0.2845177968644246,3.0,1158.0645435839842,3.0,0.0,1056.5752405918277,1.0,2.3335885844434943,1.0,318.0,0.0,3.879176139868348,679.5862212608032,2.555707105923689,0.0,3.8532644887042147,0.0,0.0,0.5,0.05555555555555555,0.4999999999999999,0.0,0.20595037673258595,0.0,168.0,1.0,0.6666666666666667,0.0,8.89706107938686,4.499487606633036,0.01613743060919757,39.82223713144566,3.402805753266141,1.0,0.06148245756203911,21.516043693205432,2.130637851432441,58.89,0.25,4.309054624475318,1.204275998749248,4.591756778961349,34.18981719529438,0.7727028475454233,3.0,43.88215152565041,2.903129052901422,0.3406726138027915,1.0,32.614520317310244,0.8713035946218989,0.5448026802690864,1.0,1.0023230921055948,2.3603173344929735,0.1116407942330745,0.0,-0.2559130159639875,0.9800713926504941,1.3807271437205086,12.071428571428571,0.6119217934855234,-0.1260597436626433,0.5642932424588201,1.2539327815130668,142.07,1.0,0.0,1.2820217383170773,792.0837472135164,0.0,5.185595567867036,0.18531589307046142
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InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,0.0,0.30245096309274594,1238.884772550782,2.020408163265306,0.019433688588995565,0.5,0.5364919027495766,4.0,1739.904215007813,0.0,0.0,1806.1331195078124,0.0,3.3337865632152877,0.0,272.0,0.0,9.125465128398087,1119.2182686328126,5.442935126677314,0.0,7.341144974734531,0.0,0.0,0.3333333333333333,0.037037037037037035,0.0,0.0,0.20052642823604055,0.0,132.0,0.0,0.0,0.0,9.430000867110643,4.715000433555321,0.015625,45.57176023394808,3.741393635805343,0.0,0.0864933386892301,22.139446424113274,3.1923040691486446,47.58,0.25,5.302883188288278,1.8999259193287026,5.241482788417793,35.94652898186565,0.8894134361105471,4.0,64.51187522167648,4.020939685440346,0.43435647983217573,0.0,65.28340765531748,0.5729613144269483,0.3275857599197186,0.0,1.9576522613223195,2.2322433461352116,0.11242252033840672,0.0,-0.02176683098786649,2.62753508038659,1.3082382135251365,12.071428571428571,0.4384590666609049,-0.022469628204124906,0.6919467095138407,3.172492923169073,14.06,0.0,0.0,1.0419658858954097,1059.8268171035159,0.0,4.68,-0.16895069383829014
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"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",0.0,0.0,872.8320324415897,4.38781163434903,0.2707406390360213,1.0,0.0,0.0,1096.980792063492,0.0,1.0,999.4768797840577,0.0,1.302628812015045,4.0,319.0,0.8198276497595954,2.3811015779522995,869.6891076456299,2.4555371807203166,3.46729739680511,2.731083703892273,0.0,3.0,0.5,0.06804138174397717,0.0,0.0,0.1642664266089148,4.061261981781177,166.0,0.0,0.0,0.0,9.25999125590373,4.897607875843556,0.013975424859373685,23.51285141423118,3.3800291670081983,1.0,0.028346642276159684,17.613589971242554,1.530001548902226,61.14,0.0,3.639732466640739,1.1006912877806236,1.074569931823542,25.903011089687087,0.5815449662445982,1.0,21.731542543861096,3.4012181500994627,0.390668487526097,0.0,25.403937274727703,0.8585521148795766,0.35878924692692993,0.0,0.42940448279807536,2.16166666731954,0.12083157312024087,0.0,-0.34633726528261877,0.6086056160306469,1.7041826369589932,12.071428571428571,0.6704890908737086,0.37014510026315717,0.4908737273939333,0.5515429953143851,602.06,3.0,0.0,1.1051717155225391,801.1521966668397,0.0,5.777777777777778,-0.38350869611237504
"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",1.0,0.22644280155077642,1093.0989663286132,2.5344,0.05513437384631791,0.75,0.6289309283132997,1.0,1510.913518387879,1.0,0.0,1459.7600597089843,1.0,3.394156916970939,3.0,284.0,0.0,1.6509636244473134,1069.968685482422,5.177693945098156,3.770473849922672,6.401281697734416,0.0,2.0,0.42857142857142855,0.05555555555555555,0.0,1.0,0.1781725989548082,1.0,144.0,0.0,0.0,0.0,9.551984217544954,5.393867533066393,0.011180339887498949,22.34214327909688,4.733856643981573,0.0,0.030302560770934038,19.05635072151327,2.3994840283297254,96.35,0.0,4.6928029503016715,1.3967414611982427,0.0,27.635717949783075,0.7032871054456479,0.0,31.883400896172606,3.51274613320648,0.47124348353307394,0.0,25.63153988457004,0.814787098047644,0.26095941641016673,0.0,1.5190916375782602,2.065279072834833,0.3001690120122129,0.0,-0.11377764281206942,1.6985107860783404,1.2511218375399524,12.071428571428571,0.8748579047335363,-0.018876332735215585,1.5385694554722078,1.612617703594959,602.06,3.0,0.25,2.035443380108614,968.6368795705567,0.0,4.244897959183674,-0.045214034455236314
"InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",0.0,0.0,520.1241055214847,3.515625,0.19419024202591006,1.0,0.0,0.0,660.5721047485353,1.0,2.0,558.1524385107425,1.0,1.2559223176554564,5.0,202.0,0.944940787421155,2.3811015779522995,429.2771249006349,2.4084188702727194,4.440079249915559,2.43677187599629,0.0,0.0,0.5,0.06804138174397717,0.0,0.0,0.18419528592042317,0.0,114.0,0.0,0.8254818122236568,0.0,7.572150750610878,4.057956711748419,0.022680460581325723,15.097876142163784,2.9251057027466647,1.0,0.054620180421910705,14.324643839927948,1.5891519502467624,44.760000000000005,0.0,3.080880229039761,1.2160941828509062,2.3094010767585034,20.980142923683353,0.5843442467806375,0.0,14.992551862795384,2.9727498023756596,0.36896131653019126,3.0,15.209397956744713,0.8543162647085988,0.582213849892349,0.0,0.46426183427728246,1.6426642660891475,0.05233683740510265,1.1905507889761497,-0.3985488797647812,0.7326889132418389,1.3363315067612358,10.083333333333334,0.29125781595107136,0.24925600125796066,0.41426642660891483,0.6451014636079784,544.04,1.0,0.0,1.1897227048854204,479.6164128835452,0.0,4.296875,-0.25243981706616586
"InChI=1S/C8H18NO4PS2/c1-9-8(10)4-5-15-6-7-16-14(11,12-2)13-3/h4-7H2,1-3H3,(H,9,10)",2.0,0.0,864.7193493346718,7.864197530864198,0.04399377977224553,0.8333333333333334,0.0,0.0,946.6492960778438,1.0,1.0,897.845949381691,1.0,2.324906061013292,3.0,572.0,2.2170510716212526,0.0,728.6797782648431,2.195733536660841,0.5503212081491045,1.0008413781549645,0.0,1.0,0.45454545454545453,0.0,0.1111111111111111,0.0,0.0,0.0,260.0,1.0,0.9428090415820635,0.0,11.5682449851349,7.306543246927805,0.0,37.36377632062534,5.810871235048332,4.0,0.0,34.52869799702344,4.645391692825208,128.53,2.94168275343288,4.63128371719381,3.0318597555444464,1.5905414575341013,38.790215451112296,2.1666813940199003,0.0,33.87095800231385,2.2058069015418607,1.5198648572894518,2.0,26.220863728575267,0.7347309242541408,0.6197304958641265,0.0,1.0506591700545924,1.2579643227716997,0.9608793764103529,0.4999999999999999,-0.5268270029146609,1.0383012406564291,0.8011267554742934,16.0,0.5073413430780594,0.43412498000505084,0.5273745317446473,0.6581851822735737,849.08,1.0,0.055929671267835365,1.2154518298914496,846.2554228218768,1.0,9.074074074074074,-0.29609470088424844
"InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3",2.0,0.0,822.5756737254032,6.122448979591836,-0.0019009266794934197,1.0,0.0,0.0,928.4557679732668,0.0,2.0,893.0534753752444,1.0,1.4356601717798214,6.0,276.0,4.157360514276945,0.0,784.8057969157716,2.170495128834866,0.0,2.0088834764831844,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,138.0,0.0,0.4999999999999999,0.0,10.472676284857666,7.334032783128097,0.0,32.45485794826697,6.330547993782384,5.0,0.0,32.3120612699094,5.167056359394946,86.71,2.897202663752378,3.121320343559643,3.8925056411016685,0.0,39.53600113533262,2.9626261613945717,0.0,30.415689981474827,2.1856601717798214,1.4381310153958826,1.0,25.497279949537493,0.7511768897942145,0.28658035666249143,0.0,1.8405876134438057,1.4571067811865475,0.740656540348643,0.0,-0.24274806884993697,2.7582875950689365,0.5928300858899107,13.0,0.30177669529663687,0.20882835382490167,1.095993248702382,2.762154803103505,805.05,0.0,0.16778901380350608,0.9267766952966369,790.8689674994204,1.0,7.408163265306122,-0.11812616782481619
"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",2.0,0.0,1006.7662002153168,7.04,-0.05582762689601378,0.8,0.0,0.0,1127.88456063443,0.0,0.0,1077.314739023987,0.0,1.4356601717798214,8.0,356.0,3.7426252641098623,0.0,950.1764264856722,2.310660171779821,0.0,1.7329951288348662,0.0,0.0,0.4444444444444444,0.0,0.0,0.0,0.0,0.0,180.0,0.0,0.0,0.0,12.367905887535105,10.178527284143911,0.0,39.58261098671698,10.136334203664694,5.0,0.0,35.31393845159494,7.976868250331395,110.96000000000001,2.7086523555723914,3.340990257669732,6.642842515024666,0.0,42.53787831701816,4.664570990097341,0.0,35.54156583823929,2.5606601717798214,3.3309737781970257,2.0,32.23202700579834,0.6975218002723338,0.3238510436182916,0.0,3.292035844276305,1.2437184335382292,2.444108174887769,0.4999999999999999,-0.24729116199366158,4.97582501603855,0.7285533905932737,14.0,0.42677669529663687,0.17917310445650342,2.1908902300206643,4.2337467772821125,842.06,0.0,0.3354101966249685,0.9267766952966369,974.1544956262132,1.0,8.32,-0.11290793281220217
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,0.0,0.04488959454956774,595.0293354882814,1.2098298676748582,0.06426274084447985,0.6666666666666666,0.24800564528543081,4.0,825.007054222656,2.0,0.0,642.8153056289062,2.0,1.884315023714362,0.0,137.0,0.0,4.242640687119286,315.547725336914,3.188200609493528,0.0,3.9965622904500173,0.07856742013183861,0.0,0.4,0.35157928470812166,0.25,0.0,0.5148658174167563,0.0,96.0,0.0,1.0000000000000002,0.025515518153991442,5.534145948150092,3.143846850117352,0.07807389366055059,13.323407106622838,2.2225608117292053,0.0,0.08160214350700218,13.328367908530254,1.5522872463818056,43.370000000000005,3.965406456500188,4.08023187021118,1.0332646770044496,6.871566675357258,19.877305979612146,0.5860293970509423,0.0,17.65673581706051,3.5372604159285834,0.2282849249040778,1.0,11.767020898336334,0.6110842758317669,0.3827370294018911,4.0,0.48813243627893005,2.5097870775131508,0.1080715766303875,0.0,-0.2520069933553275,0.6248015558454657,1.2491131647407914,7.638888888888889,0.7658111444030274,0.19129980312188205,0.2276709006307398,0.5628113547170742,146.03,2.0,0.0,0.7435700477669405,507.6472438066407,0.0,2.8027681660899653,-0.19482285709022015
"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",0.0,0.1457186946333801,937.4253073968811,3.5918367346938775,-0.007854529671106378,1.0,0.2845177968644246,6.0,1227.6631707988283,1.0,0.0,1117.766347073273,1.0,2.3335885844434943,1.0,318.0,0.0,3.879176139868348,712.4896013062137,2.5557071059236893,0.0,3.8532644887042142,0.0,0.0,0.5,0.05555555555555555,0.4999999999999999,0.0,0.20595037673258595,0.0,168.0,1.0,0.6666666666666667,0.0,9.027197753076528,4.629624280322703,0.020833333333333332,39.46225683016918,3.600752854749056,1.0,0.07937351140722725,21.18367982684454,2.3434757095877528,46.53,0.9085602964160698,4.309054624475318,1.3457971955935442,7.421115270366741,33.145552757832334,0.9116259740756941,3.0,42.56872575695532,2.9031290529014218,0.40663773702701306,1.0,32.4483383841298,0.918782898624866,0.46237432309720966,2.0,1.1652553006305004,2.360317334492973,0.1331448824294527,0.0,-0.16584161365829755,1.1331475686492078,1.3807271437205082,12.071428571428571,0.6119217934855234,-0.20511601628927106,0.614465540566652,1.5112929037367848,179.06,1.0,0.0,1.2820217383170773,836.8663604576569,0.0,5.185595567867036,0.1823146288489561
"InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)",0.0,0.0984921553499883,872.8083838544924,2.268431001890359,0.16190425574716227,0.6666666666666666,0.3312644972705388,5.0,1178.14830344336,1.0,0.0,1164.5640381699222,1.0,2.373292085535106,0.0,226.0,0.447213595499958,6.083643418932058,794.7816671328126,4.114510195018277,1.6109850374431354,5.51226108326346,0.0,0.0,0.4,0.05555555555555555,0.4999999999999999,0.0,0.18246983613200962,0.0,107.0,1.0,0.5,0.0,8.186197552862298,4.084680400228346,0.020833333333333332,30.7493069223204,3.0570097030223105,0.0,0.06616739851081721,18.231909187406444,2.0893856230000183,46.53,1.0,4.20091038481396,1.3963455847660302,4.74510280626355,27.90991950182358,0.8566507506520087,2.0,35.01552702424937,3.5596409996094014,0.24491043145045377,1.0,37.812570475889935,0.7457379424727296,0.4141495230300455,2.0,0.9535094478984766,2.4020215334460615,0.10003670987540693,0.0,-0.17984699338292048,1.2727643771382333,0.8468415952737287,11.076923076923077,0.480059158409068,0.012677163766818818,0.4865014181207353,1.4833828183556788,205.05,1.0,0.0,1.0519317287234304,765.2668129765625,0.0,4.481481481481482,-0.16781937295362254
"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",0.0,0.03857583749052298,755.6173321340636,3.7037037037037037,-0.04490246315645011,1.0,0.11785113019775793,6.0,954.2678860729375,1.0,0.0,828.9890310164797,1.0,1.6491021005746394,1.0,266.0,0.0,2.1822472719434427,529.8056392752076,2.015547202699517,0.0,2.548288872450583,0.0,0.0,0.5,0.06804138174397717,0.4999999999999999,0.0,0.18419528592042317,0.0,155.0,1.0,0.6666666666666667,0.0,7.970654603238472,4.146010904142195,0.024056261216234408,30.7493069223204,3.100793443342995,1.0,0.06437540007547793,18.231909187406444,1.7755402988634044,46.53,2.3348151486780315,3.723956311216917,1.1948025767502601,7.615919183936574,27.242011478956144,0.6464725210841885,2.0,27.952234570230345,2.7043545966921116,0.3549873525375862,1.0,25.564537757560757,0.9293804285521088,0.43006574236099326,3.0,0.6496138736626994,2.007352270541389,0.08263396024512641,0.0,-0.16700663947471417,0.8075905578880743,1.3056241716973265,11.076923076923077,0.4401410703213767,-0.18852624553810143,0.4761209417172771,0.8029307442962134,205.05,1.0,0.0,1.0992923521208586,686.090463322342,0.0,5.024221453287197,0.20283900018054654
"InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",0.0,0.10767757059974153,857.1237492529306,3.25,-0.14731521392010188,0.5,0.5959670339062525,4.0,1187.6048334055183,1.0,0.0,1204.375844333985,4.0,3.478646654758233,1.0,408.0,0.6666666666666667,5.450691787846756,920.047630888672,4.557613617086346,2.3052697787043193,6.3316189420604365,0.0,0.0,0.3333333333333333,0.05555555555555555,2.0762182326925283,0.0,0.15178060042049318,0.0,158.0,1.0,0.0,0.0,8.129334486734578,4.055817674969411,0.020833333333333332,20.952286081534176,3.0002826045695064,0.0,0.049883899812498245,19.044484164940364,2.0276750495852047,135.71999999999997,0.4999999999999999,5.155940805793598,1.2251160083643005,5.6762400186093895,27.593769219713554,0.7152987601411813,0.0,29.484193303588764,3.845112098397781,0.33446475972856865,0.0,28.84044953626293,0.48425808398748416,0.21404885286256312,2.0,0.9360431539995505,2.874052080297605,0.11234465179445385,0.0,-0.04826927852503297,1.071786849078071,2.1725332486291884,14.0625,0.7868633895411955,0.022853702377994462,0.4666914040229742,1.1573495788675712,289.08,1.0,0.0,1.6312822833724505,737.7143916909184,0.0,5.55765595463138,0.06474558045195188
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"InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3",0.0,0.07715167498104596,782.2192160480959,2.25,-0.007186369412584805,0.75,0.23570226039551587,6.0,1028.7610542172856,0.0,0.0,965.876598509766,0.0,2.033651210434633,0.0,192.0,1.1547005383792517,3.3019272488946267,568.7539207368166,2.7899310335220053,2.417100317885414,3.549535164649314,0.0,0.0,0.42857142857142855,0.05555555555555555,0.0,0.0,0.1896785312429497,0.0,118.0,0.0,0.0,0.0,8.23898395736234,4.013338828798522,0.020833333333333332,28.974837886779454,2.9357004800975677,0.0,0.06425590456214769,17.231909187406448,2.016979162935557,18.46,0.33333333333333337,4.007299406305569,1.284801322161982,5.656854249492381,25.135450466282634,0.8259211851219591,2.0,31.999510440544526,2.942670773926027,0.27351546021724527,2.0,26.3353264862794,0.7522627638351516,0.3665329872107309,2.0,0.8647249731346461,2.056593941182898,0.11077252607253751,0.19999999999999996,-0.17416174897729403,1.0298075403042324,1.0098275751719847,10.083333333333334,0.4828961349945813,-0.057623281302362626,0.4451779655517465,1.1815180036451738,268.04,0.0,0.0,0.804737854124365,699.8277115260012,0.0,4.296875,0.023913583999945358
"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",0.0,0.1457186946333801,1153.8516782015379,3.49519890260631,-0.02599059137351776,1.0,0.2845177968644246,6.0,1558.9184958232422,0.0,0.0,1490.8527443907467,0.0,3.754686250788309,0.0,434.0,0.7302967433402213,3.3019272488946267,1102.9723701326293,4.285887898748127,1.4860046399306879,5.416686784518386,0.0,0.0,0.5,0.05555555555555555,0.0,0.0,0.20595037673258595,0.0,194.0,0.0,0.0,0.0,12.347511324745348,7.662496738111428,0.020833333333333332,53.24042366890425,6.970927143693554,0.0,0.07937351140722723,36.04229043531789,5.08245901568079,69.59,0.33333333333333337,5.656341635228885,2.4039927898946916,5.656854249492381,50.10393212096741,1.7229015487245527,3.0,57.179374407990494,3.4095230582962115,0.9543013756520593,3.0,49.2701444362188,0.8688236225866031,0.504551100170417,2.0,2.773817387690041,2.6831591963524546,0.48931380095276666,1.5000000000000004,-0.38530817800899986,2.7396118302761594,1.539908441613436,14.0625,0.7973371566519305,0.31084801373303483,1.4627867473051388,3.0336276743156674,336.08,0.0,0.11180339887498948,1.8005501431498514,1016.980886135681,1.0,5.55765595463138,-0.24110190220442282
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",0.0,0.013888888888888888,506.55688802270515,2.5,-0.0015947765899989603,0.75,0.11785113019775793,5.0,627.1777479257815,1.0,0.0,531.5157371363525,1.0,1.4975039414526525,0.0,160.0,0.894427190999916,1.3103706971044482,294.9458681806642,1.6887115755029998,0.9085602964160698,1.85322624580657,0.0,0.0,0.42857142857142855,0.08333333333333333,0.16666666666666669,0.0,0.13144585576580214,0.0,113.0,1.0,0.5773502691896258,0.0,6.0731112531861875,3.1114705837236234,0.027777777777777776,13.323407106622838,2.0384556481391702,0.0,0.026311488763887718,12.328367908530256,1.2884023776378848,46.53,3.3019272488946267,3.5092019217677626,0.7153640271100249,7.065551058002885,16.1028369440712,0.4311629005032798,0.0,15.324643839927951,2.1882320055112356,0.15635640943819257,1.0,9.660459885662824,0.9140619033550891,0.3353266112678561,4.0,0.34011191229043736,1.6284702272266907,0.05753683110053999,0.0,-0.2159666393801718,0.3322470594655116,0.9598151365902802,9.090909090909092,0.3965742349618067,0.09627592229339826,0.19953559924999298,0.2984395865116282,251.03,1.0,0.0,0.6910440616569955,464.5196716732179,0.0,4.13265306122449,-0.022533168701264882
"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",0.0,0.030662030420615452,517.3278127309571,2.2145328719723185,0.11723084533448117,1.0,0.19245008972987526,5.0,646.6002173320312,1.0,0.0,574.2554286503907,1.0,1.568708448942146,0.0,152.0,0.8082062018706493,2.381101577952299,341.7334799648439,2.2924095090489023,1.040041911525952,2.6136140165383965,0.0,0.0,0.5,0.08333333333333333,0.25,0.0,0.13144585576580214,0.0,99.0,1.0,0.7071067811865474,0.0,6.0731112531861875,3.1174536478673307,0.027777777777777776,13.323407106622838,2.0087306822310698,0.0,0.026311488763887718,12.328367908530256,1.3093589477103236,46.53,3.965406456500188,3.552677536478079,0.7562084325647935,5.553157574048103,16.102836944071203,0.42447212714499116,0.0,16.65673581706051,2.4930545309369054,0.13159749361101475,1.0,13.209397956744715,0.8231598617649208,0.34086440180747024,4.0,0.3679004813352299,1.6291732412631303,0.050052918325967824,0.0,-0.2024115981288559,0.4043186616262025,0.6726792292175731,9.090909090909092,0.3194170365727314,0.10657394462673328,0.17838517275216018,0.36523732324814706,251.03,1.0,0.0,0.6074872842789861,471.5003104643556,0.0,4.13265306122449,-0.16100384034660423
"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0.0,0.15186421669285294,937.1975661437989,3.5918367346938775,0.018588408453316264,1.0,0.4023689270621825,6.0,1199.3638509304808,0.0,0.0,1064.6638796613768,0.0,2.6640499899797434,0.0,321.0,1.1292432346572343,2.406851949670727,714.3863521464842,2.31010170069601,1.8685519109128004,3.237324261308417,0.0,1.0,0.5,0.06804138174397717,0.0,1.0,0.18419528592042317,0.0,170.0,1.0,0.0,0.0,9.341478432124115,4.660781672740099,0.024056261216234408,30.920329453791467,3.7190425617361047,0.0,0.06531275963179647,19.066542921910983,2.271312989371506,35.83,1.6509636244473134,4.549969181074346,1.0623905118886725,6.447419590941251,28.606349919522984,0.7130978795527072,2.0,35.34721806290108,2.671079255507215,0.3358492119049229,0.0,19.508572623287854,0.8236683132523973,0.26328598395061253,3.0,1.1658309544906387,2.128954853126353,0.16801653298012553,0.0,-0.21118078886133237,0.8325685442770561,1.2325264483561846,12.071428571428571,0.7355932121332817,0.16493191709620572,0.6701905919039562,0.9616046227061769,394.05,1.0,0.0,1.2445642597518125,851.1073146539304,0.0,5.185595567867036,-0.10783859313856523
"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0.0,0.12540027572636267,957.7907535551834,3.8109640831758034,-0.07379901918718584,0.8,0.3333333333333333,6.0,1227.5702342040252,0.0,0.0,1122.1312130036695,0.0,2.6640499899797434,0.0,394.0,1.0357047079722488,2.406851949670727,770.5076584391483,2.7994218571788254,1.6663363434696417,3.4239197872865925,0.0,1.0,0.4444444444444444,0.06804138174397717,0.0,1.0,0.18419528592042317,0.0,204.0,1.0,0.33333333333333337,0.0,9.749726722587978,4.80439055353906,0.024056261216234408,32.69479848933241,3.5046576330738066,0.0,0.06531275963179647,20.78591456292972,2.426823926216862,45.06,1.6509636244473134,5.027253065267058,1.114452584504638,6.447419590941251,30.436715806968557,0.6993454931964894,2.0,38.17687478519563,3.033590463946381,0.34101570923235275,1.0,22.338938510733428,0.8001828349124069,0.35270926331232166,3.0,1.112303764534449,2.1688125717493696,0.1618265525884615,0.0,-0.19158546466318352,0.8896560649932823,1.332408507042994,13.066666666666666,0.7858171124802384,-0.029760901601701466,0.537870887071505,0.9368649018088818,415.06,1.0,0.0,1.146933186813995,867.3154341591681,0.0,5.915,0.10892401483326508
"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",0.0,0.025,1050.3848344841465,4.0,0.23732838926627184,1.0,0.08333333333333333,2.0,1380.1887379730565,2.0,0.0,1156.0549166573796,2.0,1.9500336865683725,3.0,559.0,0.0,0.7937005259840998,952.9237040056148,2.809089952710467,0.0,3.5470856824422863,0.11785113019775793,1.0,0.5,0.25,0.4999999999999999,1.0,0.2974095083960289,0.7211247851537042,273.0,0.0,0.0,0.05,9.59261553308376,5.336316587692589,0.08187191320492414,28.06178948531307,3.872215643850779,3.0,0.08614769625679428,22.748129600291374,2.5079655277059927,85.81,5.351147550358933,5.362161769275882,1.6563214512579436,7.338700171595148,32.35249696262959,1.0699529505763645,1.0,26.617141301137845,4.332704205779226,0.5240884451259646,0.0,23.52268892806371,0.677033141726955,0.336277450131397,3.0,0.7304024251733038,3.327976333641626,0.29025130271531513,0.0,-0.25373898030488157,0.8693912857913976,1.9597990814307458,13.432098765432098,1.3062226227537244,0.14189173745682815,0.46330733964002385,0.8922991240392443,512.08,1.0,0.0,1.2343809036239408,923.104936495888,0.0,6.25,-0.15393023981278714
"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",0.0,0.018633899812498248,858.254594590096,3.96,-0.09850232575245274,0.8,0.16666666666666666,6.0,1060.7301591403507,0.0,0.0,924.9404686640017,1.0,1.9912974332642692,0.0,333.0,1.3427567700148955,0.9654893846056297,635.0420864324342,2.0913462822605102,1.381199369861928,2.5017211508343653,0.0,0.0,0.4444444444444444,0.08333333333333333,0.0,1.0,0.1422588984322123,0.0,189.0,0.0,0.33333333333333337,0.0,9.537072265310119,4.769114725888672,0.027777777777777776,59.526989464950255,3.5327633803685963,0.0,0.06844336144788699,21.535048745198118,2.184020603172806,41.57000000000001,3.3019272488946267,4.455901902781763,1.0826648091479478,6.29469038052989,31.93498417150536,0.794103809945304,0.0,30.962193241883654,2.7252776679884922,0.3572535671449857,1.0,19.64577110239663,0.8077924101642049,0.34304670857588715,4.0,0.7771538430427636,2.0706968729118893,0.1459276844946703,0.0,-0.2019139166910961,0.6405963056098256,1.0998663606779557,12.071428571428571,0.6648201863365952,-0.01711182702087983,0.5475908080636134,0.7005857910726097,443.05,1.0,0.0,0.9642038006177762,791.7806035016977,0.0,5.777777777777778,0.13010304294917743
"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",0.0,0.11287321550923307,1237.9325205068053,4.565992865636147,0.0662044445120872,0.8,0.2845177968644246,3.0,1656.3986449368278,2.0,0.0,1641.5172000700975,0.0,3.3582396413815827,4.0,612.0,1.8342642523972794,3.3019272488946267,1381.2600407489008,4.7817153743956755,1.2495759747681023,6.222011989530633,0.0,0.0,0.4444444444444444,0.05555555555555555,0.0,0.0,0.20595037673258595,0.0,247.0,0.0,0.0,0.0,13.631588213428776,8.707427315056755,0.01613743060919757,55.60040397018073,7.029481865631414,2.0,0.06148245756203911,38.37465430167878,4.972432894378645,81.95,0.5723571212766659,5.656341635228884,3.5945294102959986,3.4804043203811563,53.81238051269458,1.8371495289907835,3.0,63.91285404305232,4.407078850119878,1.0097226611625505,3.0,60.824492060192284,0.8050127169275977,0.5713821531734502,1.0,2.2281340999484534,3.0286812271809533,0.5583231089715723,1.5000000000000004,-0.4436700418800232,3.0433213632788654,1.8092460089108426,16.055555555555557,1.0074794380289138,0.32980878953392345,1.4126144491973067,3.246926577775009,535.09,0.0,0.11180339887498948,1.8005501431498512,1099.6094369838102,1.0,6.9632,-0.25175354185541005
"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",0.0,0.04564354645876384,765.1730911761476,3.7037037037037037,-0.008625006850431022,1.0,0.23570226039551587,6.0,946.4693745930788,0.0,0.0,801.541114242432,1.0,1.9912974332642692,0.0,268.0,1.4605934866804426,0.9654893846056297,540.2403016533204,1.6020261257776947,1.5682738757241306,2.3151256248561904,0.0,0.0,0.5,0.08333333333333333,0.0,1.0,0.1422588984322123,0.0,157.0,0.0,0.0,0.0,8.298756381750005,4.210472048541586,0.027777777777777776,22.207379545942686,3.2679085607111893,0.0,0.045385928306324486,16.11477228247289,1.7536492724302295,32.34,3.3019272488946267,3.9786180185890503,0.8944887904229253,6.29469038052989,22.702808640646793,0.6604338545066708,1.0,20.73072687617611,2.3627664595493263,0.2722535214535223,0.0,13.114500393244562,0.7793659830924548,0.26120019209370904,4.0,0.6733089597070235,2.0308391542888726,0.11215267821663798,0.0,-0.22728425446389802,0.45964765157507037,1.0036413158130182,11.076923076923077,0.5916070060479406,0.19192490055582168,0.5415659140466897,0.5560330449281086,420.04,1.0,0.0,1.0618348735555936,706.278777296814,0.0,5.024221453287197,-0.0961920486591676
"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",0.0,0.09622504486493763,497.82646032421883,2.0,-4.381541425365944e-06,0.6666666666666666,0.16666666666666666,5.0,589.8663052666018,0.0,0.0,456.6869143750002,0.0,1.040440114519881,2.0,88.0,2.682461519999418,1.0,221.34864800000005,1.054737854124365,2.8284271247461903,1.040440114519881,0.0,0.0,0.4,0.10206207261596577,0.0,0.0,0.05892556509887897,0.0,69.0,0.0,0.0,0.0,5.964101615137755,3.354059275497024,0.032075014954979206,9.0,2.565384140902211,0.0,0.018518518518518517,9.0,1.4662391580785148,0.0,6.083643418932058,2.592638955843123,0.837939098258598,4.74510280626355,11.0,0.47882234186205597,0.0,9.0,1.8008334588458519,0.16533709685695386,0.0,5.0,0.8521123272885076,0.0010592791715426065,5.0,0.6368945341743196,1.250443623153493,0.07407407407407407,0.0,-0.0001271625994815576,0.5108973568170352,0.45118446353109126,7.111111111111111,0.23570226039551587,-0.000321628227223241,0.3849001794597505,0.42459635611621316,369.0,0.0,0.0,0.5,469.1467751621096,0.0,3.239669421487603,-7.639128789424141e-05
"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",0.0,0.04802608669779487,900.2477066737671,4.0,-0.006942601291467658,0.8,0.23230780835289197,5.0,1205.7403716933745,0.0,0.0,1163.7509577418211,2.0,3.5762242918768874,1.0,540.0,2.0763944981810716,1.6509636244473134,913.388195347351,4.842732439303747,2.361935782820874,4.543677807801084,0.0,0.0,0.4444444444444444,0.06804138174397717,0.4999999999999999,0.0,0.1554376142423653,0.0,233.0,0.0,0.825481812223657,0.0,11.286891513279613,7.1337451123233295,0.024056261216234408,33.01049231771628,6.25799069247883,0.0,0.044635475805512616,32.46008364431729,4.476267049994465,115.41000000000001,1.6509636244473134,5.689154323819567,2.0958605701493895,5.853800636117529,41.1643251405058,1.1636010911166914,0.0,37.65068438445379,3.942490170619338,0.7202948191030878,3.0,31.648535313539924,0.9092596404657406,0.47020843916002014,3.0,2.2141078826453486,2.4013898483801386,0.41361394759017334,1.5000000000000004,-0.38037946688603697,2.2510573298146137,1.7249301734554963,15.058823529411764,0.9848356739657242,0.3483153219861614,1.2270674002784474,1.6882018830798404,569.08,0.0,0.11180339887498948,1.836019197745372,796.6172939479676,1.0,6.25,-0.23301560794556336
"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",0.0,0.22633947892023987,1099.2606680681158,2.3431952662721893,0.005348811687744107,0.75,0.468478744772701,2.0,1507.802404554932,1.0,2.0,1531.3779375371096,1.0,3.1364795458357055,3.0,280.0,1.3103706971044482,4.941453945604406,1079.7421081430668,4.973749705650597,4.973233409871264,6.699228493314973,0.0,1.0,0.42857142857142855,0.045360921162651446,0.25,1.0,0.207632824694552,0.0,142.0,1.0,0.0,0.0,9.998307139463842,5.25504287063099,0.0125,59.526989464950255,4.0366186111025,1.0,0.054959664590967225,21.14776908131195,3.1519959525091794,52.900000000000006,0.0,5.0356874840304835,1.4638336607150908,1.7697645979915575,34.4887176578003,0.9463267834611273,0.0,52.68839052511856,3.69638285535784,0.45260879941580195,0.0,34.45647119436603,0.8162150133840235,0.34593726820581544,0.0,1.7205596209905312,2.232773724528661,0.17742406848627781,0.0,-0.2390271554748042,1.7920927697855273,1.2599011365707018,12.071428571428571,0.4750178822839207,0.15488646123649752,0.6947873396710862,2.2535114149063227,547.05,4.0,0.0,1.2031180717574093,967.2811442091066,0.0,4.68,-0.11330429744490304
"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",0.0,0.0,1030.2617038821184,4.816635160680529,0.16436326956925867,0.8,0.0,0.0,1352.75322455957,0.0,0.0,1224.5080367020719,0.0,2.3974901644577553,4.0,456.0,1.760327906855387,1.5000000000000004,1093.9681823784179,3.5244990095328013,2.1341359826940374,3.7569472806842295,0.0,3.0,0.4444444444444444,0.06804138174397717,0.0,0.0,0.1642664266089148,4.061261981781177,214.0,0.0,0.0,0.0,10.129854582214062,5.181922043217101,0.0125,25.872831715507658,3.964057993987294,1.0,0.026013837681595493,19.779771904423,1.8197481722997755,84.92999999999999,0.14285714285714285,4.633362386059005,1.1388258343808157,1.6397691447073577,30.23537495604798,0.6033903065836741,1.0,26.42388671149847,3.6345800420885515,0.41444304195468723,0.0,28.902483074269043,0.8008506446574812,0.4548667758480187,0.0,0.7562040278683168,2.3918359351559135,0.13940738464566121,0.0,-0.37714761764036686,0.877266144091256,1.9085091151681686,14.0625,0.8751727480028052,0.3600079293802009,0.969291041340263,0.7302877455983233,601.07,3.0,0.125,1.9040302062452235,927.8780964701117,0.0,6.074380165289257,-0.33552846773414713
"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",0.0,0.13144585576580214,632.276121181641,1.75,0.0014538960529109463,0.6666666666666666,0.3333333333333333,3.0,832.7026775625002,0.0,0.0,699.805202864258,0.0,2.1538067622005475,3.0,111.0,2.449489742783178,3.3019272488946267,288.91354235058606,2.1727321473504895,5.42161202165907,3.373594682538342,0.0,0.0,0.4,0.05555555555555555,0.0,0.0,0.2222222222222222,0.0,80.0,0.0,0.0,0.0,6.732050807568878,3.443375672974065,0.020833333333333332,10.359980301276481,2.793055041532951,0.0,0.0745281306081172,10.166181933180447,1.8823714390099917,26.02,0.33333333333333337,3.429949137115943,0.9828523861716624,5.656854249492381,14.332363866360893,0.6308136706533625,0.0,13.498545799541338,2.1021016484180937,0.20597398637391937,0.0,6.33236386636089,0.5098684602312559,0.018905041191640864,2.0,1.011627341306725,1.5768342472722554,0.032861463941450536,0.0,-0.007778707869181736,0.8825408325003365,0.6015792847081217,8.1,0.1111111111111111,-0.001695190877326531,0.5163460352255527,1.174207499167003,439.01,0.0,0.0,0.9428090415820635,575.2800722646485,0.0,2.938775510204082,0.0006719552078191663
"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",0.0,0.0,547.3263281835938,3.111111111111111,0.0008896955833861964,1.0,0.0,5.0,637.2774828703615,0.0,2.0,488.34049764453135,0.0,0.6422285251880867,1.0,126.0,1.460868229065865,0.4999999999999999,331.22876451660164,1.0418884782434132,1.1547005383792517,1.0934129887191781,0.0,0.0,0.5,0.10206207261596577,0.0,0.0,0.07216878364870323,0.0,92.0,0.0,0.0,0.0,6.2485586655139285,3.583168886103055,0.032075014954979206,10.359980301276481,2.667006589078133,1.0,0.022680460581325723,10.166181933180447,1.400502197902694,26.02,7.732315986074721,2.529482725515954,0.9858783585471153,5.638173476108352,12.332363866360893,0.5642351136133454,0.0,9.166181933180447,2.089508593440665,0.21465018361979293,0.0,7.33236386636089,0.9259765379469812,0.02996128079728956,5.0,0.32197527542968946,1.4545677683854246,0.09773920125054386,0.0,-0.007145390389910901,0.4398264056274473,0.5955220308284978,8.1,0.3190355937288492,-0.010267960327709366,0.3535533905932738,0.3778622349802023,439.01,0.0,0.0,0.6123724356957946,518.0487731325686,0.0,4.0,0.0014676081531192421
"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",0.0,0.0,642.9369402500004,2.2857142857142856,-0.012927740771139892,0.3333333333333333,0.0,2.0,873.7165922695317,0.0,2.0,624.4908597812503,1.0,1.6076070275816354,3.0,109.0,3.5716523669284492,0.4999999999999999,376.78962318750024,3.655040460790719,2.4018739103520055,3.250382876665244,0.0,0.0,0.25,0.05892556509887897,0.0,0.0,0.23570226039551587,0.0,70.0,0.0,0.0,0.0,6.899812122026583,3.6956879767946527,0.036084391824351615,10.774469035540946,3.9747700334108904,2.0,0.12298456674777458,10.332091977132563,1.8175636829920365,17.07,1.5000000000000004,2.6068329947055804,1.6658930126061133,4.160167646103808,15.664183954265127,0.580510383973349,0.0,11.664183954265127,2.823532853870704,0.4152133909321731,0.0,10.328367908530257,0.6156710690270258,0.12426377864837611,0.0,1.1410108691585386,1.0202200572599405,0.0,0.0,-0.035430311153010936,2.114725145324251,0.8880711874576983,8.1,0.0,-0.028894911848329777,1.4945642597518123,1.6522500396980928,486.01,2.0,0.25,1.7844570503761732,578.7679972890628,0.0,2.56,0.015121074448292563
"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",0.0,0.0,968.4035466826169,5.04,0.2549995488819324,1.0,0.0,0.0,1231.5810811799315,0.0,2.0,1112.5479220429688,0.0,1.5118446353109127,4.0,386.0,0.0,3.3950477012144615,1027.5522662656247,2.8496513039730473,5.714761825416661,3.073047710284796,0.0,3.0,0.5,0.06804138174397717,0.0,0.0,0.1642664266089148,4.061261981781177,181.0,0.0,0.0,0.0,10.130234743906808,5.287172756766583,0.013975424859373685,24.51285141423118,4.12853501154047,0.0,0.028346642276159684,18.613589971242558,1.6026036853738568,61.14,0.0,3.747546895706427,1.1817517317357094,0.0,28.069193022867534,0.6114747726707533,1.0,22.731542543861096,3.6163843556366255,0.4456267493003568,0.0,27.736301141088596,0.9046103542774367,0.35510277148746106,0.0,0.5520161020718097,2.2433626462828853,0.13099299717291468,0.0,-0.339656658438454,0.7467822276461888,1.910543449855325,13.066666666666666,0.7166386075895371,0.3604195204100447,0.7490726171410944,0.6502594774532868,751.06,3.0,0.0,1.5134200059864023,885.4550703803711,0.0,5.915,-0.3724986281931493
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"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3",0.0,0.08701202910741856,1054.5840476809688,4.565992865636147,0.29123683770872644,0.8,0.23230780835289197,0.0,1412.5050213452294,0.0,1.0,1291.3616599496456,0.0,3.1356336206374134,6.0,630.0,1.8914832180063517,1.3103706971044482,1212.5269493687133,5.300661041623038,3.1006877476376706,5.207172580721898,0.09622504486493763,0.0,0.4444444444444444,0.21982198216447035,0.0,0.0,0.30801244934855176,0.4999999999999999,250.0,0.0,0.0,0.022360679774997897,13.258228566373331,8.556296650465818,0.04739328142096633,40.894464757036125,6.848877475126047,2.0,0.06832728493994261,35.32963912362041,4.476769104899342,97.55000000000001,0.25,5.386404893664943,3.3868058560966747,1.0873803730028924,47.93570492813765,1.202009411009359,1.0,45.90432131877061,4.743061172292953,0.8627459636492093,3.0,47.19495815699476,0.8472148220104722,0.5911820689949877,0.0,1.969704643543945,2.506298691992528,0.49260815111981837,1.5000000000000004,-0.5605217474971003,2.9172965924537624,1.759033593029959,16.055555555555557,1.1407938609460229,0.5125672518905481,1.3830190167905552,2.163299781657244,919.09,0.0,0.11180339887498948,1.8360191977453717,942.859958921417,1.0,6.9632,-0.4256487054250774
"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",1.0,0.05590169943749474,831.9104042058717,3.515625,-0.006698212556175571,0.75,0.11785113019775793,0.0,961.1270638181154,0.0,4.0,1049.8916819538576,1.0,1.0202200572599402,4.0,206.0,1.5191715300986481,0.0,608.2545006445315,1.373773447853214,0.33333333333333337,1.5404401145198805,0.0,0.0,0.42857142857142855,0.0,0.0,1.0,0.0,0.0,130.0,0.0,0.0,0.0,8.529954225661244,5.745691095682368,0.0,19.262202375267435,4.315448198986639,7.0,0.0,16.170208185779867,2.9258986737772044,45.61,8.688162315475193,3.4485847042417173,2.080119781006342,2.557099844751328,21.22546539065489,1.4368543837103616,0.0,20.83439214004499,2.5710231428616663,0.9835228300883907,0.0,14.502028273684104,0.8612942097864744,0.20822134782918356,0.0,0.5778588933561029,1.708776956486826,0.4187563673425523,0.0,-0.17700567153345279,0.8253923109690193,1.19206820946753,10.083333333333334,0.4857022603955159,0.14411844275688918,0.22360679774997896,0.9629459860146741,709.03,1.0,0.0,0.4023689270621825,784.0766137174076,0.0,5.612244897959184,-0.06874241589227727
"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)",1.0,0.23717082451262844,842.7750049207154,6.1875,0.008765015813566293,1.0,0.4330127018922194,1.0,1037.5293720533448,0.0,0.0,945.8339566897279,0.0,2.354680998342485,4.0,332.0,1.5734791854915031,0.33333333333333337,783.3451299455563,2.4417778267373342,2.981760446669383,2.5415608960382468,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.33333333333333337,159.0,1.0,0.4999999999999999,0.0,10.181740729541875,5.699055985586184,0.0,22.396651712084864,4.684487252276793,1.0,0.0,18.055761759979042,2.1376820690281977,79.48,0.0,3.5667328025971656,1.4124084445158607,1.0000000000000002,21.38181521090106,0.9062621272886567,0.0,22.52359608198982,2.0486510892386307,0.16076101737234877,1.0,23.39266877338279,0.8108812355479436,0.29018441832968284,0.0,1.29109279953098,1.3719780946840205,0.0836516303737808,0.0,-0.2116604191683446,1.642204733898735,0.7946278254943948,14.0,0.3779611588277281,0.07107134643622147,1.369881770550596,1.800193146384444,779.05,2.0,0.25,1.799038105676658,809.0823325619202,0.0,6.477508650519031,0.019305620005584365
"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",1.0,0.05590169943749474,736.1485748474124,5.325443786982248,-0.006127802511585427,0.75,0.11785113019775793,0.0,808.2086330356449,0.0,2.0,810.2799060292972,1.0,1.0202200572599405,6.0,220.0,4.589657306697567,0.0,697.4341508981935,1.4428090415820631,0.8254818122236568,1.6582912447176386,0.0,0.0,0.42857142857142855,0.0,0.0,1.0,0.0,0.0,116.0,0.0,0.0,0.0,9.115740663288149,5.659904658055463,0.0,19.262202375267435,3.9012346366135437,5.0,0.0,15.170208185779867,2.3068845032603242,45.61,3.5814653287739824,2.8676866829674794,1.661073475671508,2.1257075010429842,19.22546539065489,1.0562656154830437,0.0,17.834392140044994,2.1459988464804476,0.49910173349573117,0.0,17.5020282736841,0.6939090308164478,0.20822134782918356,0.0,0.5778588933561027,1.2600796553858447,0.19364916731037085,0.0,-0.17700806852505838,0.871702795102449,0.4776709006307398,12.0,0.16666666666666666,0.14406281594450468,0.22360679774997896,1.0250066631641301,768.03,1.0,0.0,0.4023689270621825,721.1895753260501,0.0,7.638888888888889,-0.06931282593686741
"InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)",0.0,0.0,512.4498568160287,9.917355371900827,0.09703825610405242,1.0,0.0,0.0,528.4394724482128,0.0,2.0,451.8632820515901,0.0,0.696923425058676,4.0,326.0,3.5968926447198943,0.0,403.141916026825,0.6371368471241509,0.5723571212766659,0.5948613524427102,0.0,1.0,0.5,0.0,0.0,1.0,0.0,0.0,182.0,1.0,0.4999999999999999,0.0,8.785422982896476,4.674002379546842,0.0,15.268898673634855,3.169585894999678,5.0,0.0,13.82718559729992,1.4457908236687085,45.06,3.3865457448640486,2.7788746551321832,0.8006316440907235,1.8505358624357668,15.545848073167633,0.40024371092867733,0.0,12.826913708071594,1.7423085626466903,0.17887423082639625,1.0,11.522438165854618,0.6636548567577283,0.39350957285264593,0.0,0.28134182466894153,1.1709939656027881,0.10965570116134113,0.0,-0.33567524363546913,0.2193511265779984,0.5553252050122511,13.0,0.44938428348777737,0.22838644415250875,0.35705259506322423,0.13442436283106984,868.04,1.0,0.0,0.696923425058676,523.710687862116,0.0,8.591715976331361,-0.13387112940489318
"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",2.0,0.0,1234.228518675476,7.875,0.1211902188923748,1.0,0.0,0.0,1508.7437346502081,0.0,0.0,1294.446683659424,0.0,2.1856601717798214,7.0,412.0,3.5994470643550347,0.0,1126.7302762341917,3.0909902576697315,0.0,2.1048543456039805,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,176.0,0.0,0.0,0.0,13.453692325162011,10.21776753486872,0.0,40.58261098671698,12.263981673552294,3.0,0.0,36.31393845159494,8.612292415127973,110.96000000000001,0.75,3.4142135623730954,8.20345839510597,0.0,52.66563135546817,5.302917202699102,0.0,36.389706251461085,2.6276019100214136,5.7012854177449555,2.0,41.172071950721886,0.8730016295069817,0.3230136406526263,0.0,4.591073949952962,1.1553300858899107,1.643167672515498,0.4999999999999999,-0.2551112944039043,7.701509271554863,1.0303300858899107,15.0,0.35355339059327373,0.20338418183778878,4.528007537108048,7.244589251303954,1015.06,0.0,0.947782632320763,2.4874368670764584,1156.085602603363,1.0,6.554016620498615,-0.19338942409448148
"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",2.0,0.0,1475.921217778961,8.0,0.1860167544750142,1.0,0.0,0.0,1821.1977716364138,0.0,0.0,1820.5004795985105,0.0,2.8713203435596433,8.0,792.0,4.362595932941582,0.0,1649.7947098685615,4.621320343559642,0.0,3.3258252147247758,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,282.0,0.0,0.0,0.0,16.750788126354294,14.478739390776973,0.0,57.90971589653394,15.927043157365562,5.0,0.0,55.94873608497796,13.565848447122809,171.32000000000002,1.8946457081379973,4.974873734152915,13.711099637000386,0.0,74.18479844516843,11.226250688575277,0.0,61.439842093816196,4.106155300614687,12.026266527118993,4.0,67.81816722874821,0.940862332491945,0.595385235075973,0.0,6.584071688552608,1.7803300858899107,6.704540768504858,1.4422495703074083,-0.47093217118559966,11.355012623985816,1.2954951288348657,19.0,0.6035533905932738,0.39734658528754013,4.381780460041329,11.954020439487625,1258.1,0.0,0.670820393249937,1.853553390593274,1357.9813803562772,2.0,9.833648393194707,-0.366467961592066
"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",1.0,0.10308734660556457,1611.1553816159665,2.48828125,-0.22816465407894643,0.75,0.36982523608290996,4.0,2272.474046016356,2.0,0.0,1974.832791774414,2.0,3.069825070038633,0.0,405.0,0.0,4.242640687119286,1635.985055677734,5.2939547209129305,0.0,8.156415411208405,0.06415002990995841,0.0,0.42857142857142855,0.3477161566412045,0.25,1.0,0.6155961371070264,0.0,183.0,0.0,0.0,0.02795084971874737,10.699536381660822,6.043747276895931,0.11710707206962771,47.175521134354724,7.100942798992082,0.0,0.17133506667727474,27.635100214515433,3.2938898335271944,62.68000000000001,3.965406456500188,5.424317856873355,2.5441513669268376,6.871566675357258,75.38985382180917,1.840615425016902,3.0,42.104189813382334,4.686572054865389,0.9882589054261092,0.0,39.14957901043176,0.8457132604885172,0.43667865412507373,4.0,1.9916272904409913,3.9235597752269724,0.6416663174957771,0.0,-0.2618164762148625,2.9832911354428964,2.069616993999013,12.456747404844291,1.4289224140511958,0.11031875201617915,3.4634947495070856,3.666170824786527,201.07,2.0,0.8927550962092461,2.353808641703435,1365.7646070119627,0.0,4.349112426035503,0.02600879815707553
"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)",0.0,0.042257712736425826,1216.606021618042,3.49519890260631,0.09955502839652733,1.0,0.11785113019775793,6.0,1590.2551572579036,0.0,0.0,1450.0142530055537,0.0,2.0188140291870607,0.0,449.0,0.0,3.729665447196344,1121.7636600207672,3.2946292593157542,0.0,3.9301493580500173,0.0,3.0,0.5,0.15137471507731048,0.0,0.0,0.32645418435263546,2.672696154421018,217.0,0.0,0.0,0.0,10.052722120341423,5.369831184231023,0.04027777777777777,40.57877092865226,3.898544258509898,0.0,0.07785714471187594,24.18476738375786,2.3499830254242013,49.11,3.965406456500188,5.201343896151657,1.6013807408496832,5.808503487669254,38.80501301404027,0.8595149408943111,3.0,36.648562825857766,4.477453589164642,0.4447071950790397,0.0,39.57658751632445,0.8714625049371323,0.35102174905025796,4.0,0.7573401880273274,3.099116299634733,0.19879343254385734,0.0,-0.3367072052888719,0.9605404183743681,1.9927877754877734,12.456747404844291,1.125045985164559,0.34416535250847824,0.5183756202258303,0.9037366066398902,244.07,3.0,0.0,1.18384334148374,1076.7552780398407,0.0,5.55765595463138,-0.27877438933230636
"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",0.0,2.7034706192941482,3104.4741127226553,1.28,-0.13114607029343284,0.75,2.3903509484037544,2.0,5348.977418133792,0.0,1.0,5719.566732562502,1.0,8.813298148769018,2.0,552.0,0.0,3.3019272488946267,3216.638413078126,15.480017834485452,0.0,25.079489418038957,0.08333333333333333,0.0,0.42857142857142855,0.599595054408261,0.0,0.0,2.066008012056781,0.0,233.0,0.0,1.0000000000000002,0.07291666666666666,13.964129455834149,8.01819919783054,0.5590972094955345,73.72885959216553,8.382041976843174,2.0,2.009709218853344,41.04400614585046,8.659067148847738,54.74,0.33333333333333337,9.302351906953382,6.343323172457279,3.6144080144393795,78.36490032997608,4.559073092663292,6.0,150.92590964874614,7.270094105470977,3.022019958086363,2.0,116.36872194975084,0.8607680090710021,0.5761544636126716,0.0,9.082453974591923,5.664766771166522,1.5829454129351064,0.4999999999999999,-0.2697558559576557,15.621696365407322,4.194298325938913,13.959183673469388,2.6215315054809625,0.22007851955767846,2.586970065979203,24.76749743342861,387.1,2.0,0.32437770339127997,2.685060997513288,2393.1746835410163,0.0,3.799853907962016,-0.24936499273881368
"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",0.0,0.16723526877897688,1047.670263362457,3.5,-0.002044574463804575,1.0,0.5202200572599405,6.0,1391.0745663786624,1.0,1.0,1304.7930950469058,1.0,3.1998102425236956,1.0,374.0,0.447213595499958,5.798364452997587,897.9789336792604,2.9847904649507586,2.0041451295984074,4.726161836084428,0.0,0.0,0.5,0.05555555555555555,0.4999999999999999,0.0,0.20595037673258595,0.0,181.0,1.0,0.6666666666666667,0.0,9.897441241079607,5.0891234193145705,0.020833333333333332,40.46225683016918,4.016656500305601,0.0,0.07937351140722725,22.18367982684454,2.643840888734118,46.53,0.33333333333333337,5.006852518216219,1.416859138700199,6.03235619177515,35.4776447349649,1.002807418660814,3.0,46.232909711220444,3.031590892788346,0.445324178894202,1.0,34.4483383841298,0.9025649957356425,0.4471630453775914,2.0,1.3652209280169763,2.521055752759359,0.17229924866866558,0.0,-0.1575120504751501,1.2492426128998118,1.4348923692120383,13.066666666666666,0.6995052178119459,-0.1943382254765093,0.7204715759970927,1.73380897225284,274.06,1.0,0.0,1.4428090415820636,930.5772741118318,0.0,5.365079365079365,0.16424001681588707
"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3",0.0,0.12329610163902482,1278.666880342774,1.171875,0.006657872541131709,1.0,0.24752527859402276,5.0,1887.0526357060553,0.0,0.0,1518.2491484707034,0.0,2.208851604967451,1.0,213.0,1.2778862084925449,3.5327755290014426,964.6980153242192,4.154711179125901,1.8072040072196898,5.499786656129842,0.19641855032959654,0.0,0.5,0.4314436846506058,0.0,0.0,0.7395933206172258,1.0,134.0,0.0,0.0,0.09428520866286189,7.875786734649967,4.855979979992141,0.21249720543834835,20.20769394227945,4.016331270095049,0.0,0.3300143477775231,19.530460376284672,3.169625909062244,53.260000000000005,2.5751226567976713,5.2535355695238275,2.5929035966530787,6.871566675357258,30.951169286425003,1.639401632524752,0.0,27.119902483763767,4.851840668396862,0.9893895459655235,0.0,18.170480075008193,0.92331380387336,0.136114507521869,4.0,1.2763891132035048,3.5503023876826165,0.5421420645527424,0.0,-0.11000519790735261,2.1180482593000542,2.515805399986347,8.32,1.7014717395490513,0.0638201536057841,0.5640401716074873,2.4033155193022693,328.04,0.0,0.0,0.8162294683279145,1046.925869766846,0.0,3.0,-0.020053812177689246
"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",0.0,0.033067656542238894,676.5046584931642,1.4512471655328798,-0.0138701155679361,0.6666666666666666,0.1642664266089148,7.0,898.1878402119142,1.0,0.0,784.773249147461,0.0,1.4401774752272039,0.0,140.0,0.0,2.381101577952299,408.5957218769532,2.343625285575563,0.0,3.032808548817897,0.0,0.0,0.4,0.15137471507731048,0.0,0.0,0.2713045141402626,0.0,99.0,1.0,0.0,0.0,5.858528806137672,3.404771222364891,0.04557283536183117,12.134449336817427,2.3522598328907525,0.0,0.05858634998228286,12.664455843493457,1.6114193819746172,32.59,6.288162568392068,3.933153979908989,1.0881091674996997,8.302528071527313,17.162729753806467,0.6884458627138612,0.0,16.716191350873082,3.2599829620593215,0.28876727731136786,0.0,10.162457864578139,0.8261489935652043,0.13918002961850365,6.0,0.42766913033305426,2.5133776703357493,0.13633195837142356,0.0,-0.05318113280605603,0.5604437146494561,1.3714330794467864,7.638888888888889,0.8104803865521654,-0.05316161949652591,0.20378475520761835,0.5759518786300095,251.02,0.0,0.0,0.5384516905501369,590.4475405976564,0.0,3.1640625,0.053734571507875334
"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",0.0,0.06009241163611974,861.3971802002256,3.5918367346938775,-0.036833962445144114,1.0,0.3535533905932738,6.0,1109.2457321122438,1.0,1.0,1002.9741745157473,1.0,2.5153237586548407,1.0,316.0,0.646330407009565,3.879176139868348,695.6291296921999,2.4418244363256525,1.8505358624357668,3.467889290073264,0.0,0.0,0.5,0.06804138174397717,0.4999999999999999,0.0,0.18419528592042317,0.0,168.0,1.0,0.6666666666666667,0.0,8.84089809124155,4.605510043134063,0.024056261216234408,31.7493069223204,3.5166970888995404,0.0,0.06437540007547793,19.231909187406444,2.0759054780097683,46.53,1.6509636244473134,4.421754204957816,1.2646816832850434,6.585555701217671,29.574103456088707,0.7504038699269985,2.0,31.616418524495476,2.827956084812207,0.3599549124319131,1.0,27.564537757560757,0.9210683904194915,0.414854957446216,3.0,0.8495795010491753,2.2057306086715465,0.13223466570695422,0.0,-0.1586680775266367,0.9230941838527429,1.2748931636868785,12.071428571428571,0.5791956612077444,-0.17762831047597027,0.5821269771477178,1.0387881353558939,302.05,1.0,0.0,1.2600796553858447,776.6309268627473,0.0,5.185595567867036,0.18565916409762626
"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",1.0,0.14924953739465047,1673.3201276120608,2.48828125,-0.19914215099955834,0.75,0.36982523608290996,2.0,2364.0780159597166,2.0,2.0,2060.909912672851,2.0,3.069825070038633,0.0,405.0,0.0,4.242640687119286,1696.7663657851565,5.2939547209129305,0.0,8.156415411208405,0.06415002990995841,0.0,0.42857142857142855,0.3477161566412045,0.25,1.0,0.6155961371070264,0.0,183.0,0.0,0.0,0.037267799624996496,11.113749944033916,6.59340710541805,0.1843327606563016,47.175521134354724,7.77732441034043,2.0,0.27850222986042467,27.635100214515433,4.0324679413218645,62.68000000000001,3.965406456500188,5.424317856873355,3.242161917956184,6.871566675357258,75.38985382180917,2.4818304300840954,3.0,42.104189813382334,4.686572054865389,1.465524449679957,0.0,39.14957901043176,0.6504656710141916,0.43500217409431086,0.0,2.334137271054417,3.9235597752269724,0.9952820347410697,0.0,-0.22862224198123696,3.607533633524373,2.069616993999013,12.456747404844291,1.4289224140511958,0.0984530661742515,3.568981605026613,4.684714720830472,385.07,2.0,0.8927550962092461,2.353808641703435,1417.5912639748535,0.0,4.349112426035503,-0.02282996836739042
"InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",0.0,0.0,983.4385633881111,3.8109640831758034,-0.13712552125001407,0.8,0.0,6.0,1210.7161292725832,2.0,0.0,909.5056942297975,0.0,1.1463858629184749,0.0,411.0,0.0,1.1905507889761497,799.9207911948242,1.9157042617472795,0.0,1.961803560560024,0.14433756729740646,1.0,0.4444444444444444,0.20412414523193154,0.0,0.0,0.1310943487475822,2.1674503845307824,228.0,1.0,0.0,0.07071067811865475,8.477700868529178,4.988473013315831,0.06743035401430658,23.34214327909688,3.4634162830427395,0.0,0.03202205229339486,21.306222419886403,2.167599034066026,94.64,5.695884686431581,4.670894263574211,1.398643992936574,5.7565783357789355,28.36069084108966,0.6442875358133054,0.0,18.718657494092852,3.9032033905739953,0.26926941945235444,0.0,20.663222253154768,0.7306547361384256,0.2347541051567801,6.0,0.419836326864121,2.4308574405932646,0.1499242386801547,0.0,-0.14552652277127165,0.5034691061807641,1.3339756008815218,11.484375,0.8939505508593786,0.05540597764303085,0.3013122945466299,0.35791716808176793,366.06,1.0,0.0,0.696923425058676,889.133613961113,0.0,5.915,0.02226024169776021
"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",0.0,0.10714285714285714,855.3113770022278,3.3240997229916895,0.010508488520707876,1.0,0.16666666666666666,6.0,1078.4524410748897,1.0,1.0,948.0192857964173,0.0,1.9428689132333883,1.0,262.0,1.1429761718795197,2.406851949670727,621.4620862924805,2.127064199153811,0.9342759554564002,2.769555643271826,0.0,1.0,0.5,0.06804138174397717,0.0,0.0,0.18419528592042317,0.0,155.0,1.0,0.0,0.0,8.601371617810704,4.603407855770025,0.024056261216234408,29.560349152514988,3.2943965273463003,1.0,0.06531275963179647,17.567997122369647,2.2165976968925536,32.59,2.144261316715227,4.139405321854036,1.074999519391447,7.57937407971212,26.1911819314929,0.7069885823000209,2.0,32.68276221940763,2.608832565863614,0.34137040071772107,0.0,18.17620875692696,0.8728413624615956,0.18698727563957035,3.0,0.9600935727936314,2.0075347118398956,0.16973755578502045,0.0,-0.08317470242510783,0.7978931110261278,1.1652306225003406,11.076923076923077,0.6634344070931323,-0.0010966374057263424,0.47257311272263625,0.88656212340184,328.04,1.0,0.0,0.9642038006177762,780.3198846138458,0.0,5.024221453287197,-0.022501838651875217
"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)",0.0,0.02151657414559676,691.6591939205325,3.7037037037037037,0.03863673800133961,0.75,0.23570226039551587,6.0,857.6819905233154,1.0,1.0,733.7219474642336,1.0,1.927353517599356,1.0,262.0,0.8545740127924683,2.406851949670727,524.5346823010254,1.822436434583854,1.7091480255849363,2.342081507532894,0.0,0.0,0.42857142857142855,0.08333333333333333,0.4999999999999999,0.0,0.1422588984322123,0.0,144.0,1.0,0.6666666666666667,0.0,7.784354941403495,4.121896666953556,0.027777777777777776,23.03635701447162,2.992127578172152,0.0,0.04283726970809846,16.28013854796835,1.6918066311087525,46.53,3.5327755290014426,3.8881876658244887,0.9751180968481135,6.285198055220679,23.670562177212517,0.5641208851125393,1.0,21.78084725848834,2.5717509565480863,0.28332856035199927,1.0,16.880076557966735,0.8212216005120564,0.38379779629569083,4.0,0.5501520913900207,1.872541978826409,0.09457651670381732,0.0,-0.15355377327140007,0.5416749941620692,1.1018215976579528,11.076923076923077,0.5538380807048265,-0.15066494525061241,0.4275793761158217,0.5251108129136229,328.04,1.0,0.0,1.0618348735555936,634.5394920549318,0.0,5.024221453287197,0.12356739810674533
"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",0.0,0.034020690871988585,709.6335120495911,3.7037037037037037,-0.05428837186214211,1.0,0.11785113019775793,5.0,898.191412632263,1.0,0.0,783.6696519505618,1.0,1.6491021005746396,2.0,266.0,1.2778862084925449,2.1822472719434427,507.05587230548116,2.0155472026995165,1.7091480255849363,2.5482888724505837,0.0,0.0,0.5,0.06804138174397717,0.4999999999999999,0.0,0.18419528592042317,0.0,155.0,1.0,0.6666666666666667,0.0,7.836761184210791,4.079064194628354,0.024056261216234408,23.03635701447162,3.0286683878268996,1.0,0.061154425012213284,16.28013854796835,1.723223158248626,46.53,2.3348151486780315,3.7239563112169174,1.1409106271599914,7.615919183936574,23.338470200079954,0.6296202159032757,1.0,21.448755281355776,2.7043545966921116,0.33808640086238745,1.0,15.89981721027388,0.896787323143965,0.3975454169012055,3.0,0.6130136727954778,2.007352270541389,0.08131900268192187,0.0,-0.16596980642620618,0.7467245524436357,1.3056241716973263,11.076923076923077,0.4401410703213767,-0.14994337445543343,0.4567950913376893,0.7445656063100679,328.04,1.0,0.0,1.0992923521208584,647.0940163941194,0.0,5.024221453287197,0.15326519030396568
"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",0.0,0.018633899812498248,801.208902977493,2.5344,0.24087265249538137,1.0,0.08333333333333333,6.0,1079.2719920346071,0.0,0.0,869.0391450889282,0.0,1.708452062771176,0.0,314.0,0.5345224838248487,2.672696154421018,625.2320073063966,2.593590213574219,0.9709835434146467,3.10000287866014,0.09622504486493763,1.0,0.5,0.2874574785652648,0.0,0.0,0.39769745242602134,1.5000000000000004,185.0,1.0,0.4999999999999999,0.02795084971874737,7.559290153722241,4.057756693635316,0.07255263899617291,16.628878974911338,2.676060985000819,0.0,0.07494609521237573,16.99336753048037,1.7609950745140874,66.21000000000001,3.965406456500188,4.771287793357827,1.128521516322957,5.619329704244462,23.626060866225398,0.6881700576584995,0.0,19.491913330021706,3.7857415854725494,0.32370745569264947,1.0,15.878574120988244,0.8468007287177719,0.40038464810415253,4.0,0.42701515163244275,2.8626336175507814,0.18035088132467247,0.0,-0.38300962921760595,0.5328179346813962,1.8336973410934192,10.515555555555556,1.347483404077209,0.33882660779945434,0.2275433351318798,0.4999023890389058,394.05,1.0,0.0,0.8261326131600778,699.931022105194,0.0,4.68,-0.2928015639527717
InChI=1S/CBrN/c2-1-3,0.0,0.0,51.163266,0.0,0.0,1.0,0.0,0.0,20.200605,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.9111746076238894,1.2055873038119447,0.0,46.61807109259188,0.4391550328268399,0.0,0.0,7.818857394325036,0.0,23.79,0.0,0.0,0.0,0.0,7.758229930099709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6103978109871607,0.1154667910364518,0.0,0.0,0.0,0.0,0.0,-0.0575265264989194,0.0,0.0,3.0,0.0,-0.00020686901930650357,0.0,0.0,2.02,0.0,0.0,0.0,73.862347,0.0,2.0,0.0
"InChI=1S/CCl2F2/c2-1(3,4)5",0.0,0.0,110.674242,0.0,0.0,1.0,0.0,0.0,113.67774925,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,3.523715784073818,1.511857892036909,0.0,23.42998809378286,1.5714285714285712,0.0,0.0,9.067111501926503,0.0,0.0,0.0,0.0,0.0,0.0,29.8912614472925,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.6528036832861841,0.27405232801864904,0.0,0.0,0.0,0.0,0.0,-0.21303072920671184,0.0,0.0,5.0,0.0,0.07600456519738728,0.6479390965872467,0.0,4.04,0.0,0.09183673469387754,2.0,117.4028665,0.0,1.0,0.0
"InChI=1S/CCl3F/c2-1(3,4)5",0.0,0.0,189.32714649999997,0.0,0.0,1.0,0.0,0.0,190.608615,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,4.279644730092272,1.8898223650461363,0.0,29.640893862588992,2.571428571428571,0.0,0.0,10.437097029839443,0.0,0.0,0.0,0.0,0.0,0.0,40.14605027384714,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.640207526601634,0.22292390019871366,0.0,0.0,0.0,0.0,0.0,-0.17387190010564763,0.0,0.0,5.0,0.0,0.06240995000629083,1.4578629673213048,0.0,4.04,0.0,0.2755102040816326,2.0,198.49528325,0.0,1.0,0.0
InChI=1S/CClN/c2-1-3,0.0,0.0,32.886137000000005,0.0,0.0,1.0,0.0,0.0,13.368519999999998,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.08110701452764,0.7905535072638198,0.0,11.072930209125262,0.253546276418555,0.0,0.0,4.11795257261854,0.0,23.79,0.0,0.0,0.0,0.0,3.442301590605197,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.661383203147272,0.1271812097285122,0.0,0.0,0.0,0.0,0.0,-0.0706582577384865,0.0,0.0,3.0,0.0,0.007067652874230401,0.0,0.0,2.02,0.0,0.0,0.0,47.30948625,0.0,2.0,0.0
InChI=1S/CH2Cl2/c2-1-3/h1H2,0.0,0.0,64.78984400000002,0.0,0.0,1.0,0.0,0.0,24.656190250000005,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.974893619241911,1.6035674514745464,0.0,18.425899815697562,0.9091372900969897,1.0,0.0,5.90354127887619,0.0,0.0,0.0,0.0,0.0,0.0,8.712949907848781,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.6495931716057235,0.10459234957610221,0.0,0.0,0.0,0.0,0.0,-0.0697282330507348,0.0,0.0,3.0,0.0,0.01743205826268371,0.0,0.0,10.02,0.0,0.0,0.0,91.87495650000002,0.0,2.0,0.0
InChI=1S/CH2O/c1-2/h1H2,0.0,0.0,5.773068000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.1153550716504106,0.2886751345948129,0.0,2.774469035540946,0.0,0.0,0.0,1.332091977132565,0.0,17.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6640225783163171,0.15695916132054794,0.0,0.0,0.0,0.0,0.0,-0.07847958066027397,0.0,0.0,2.0,0.0,0.0,0.0,0.0,7.01,0.0,0.0,0.0,11.695905000000003,0.0,0.0,0.0
InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0.0,0.0,242.41704900000002,0.0,0.0,1.0,0.0,0.0,168.01652,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,5.63916571246517,2.9224405087633407,0.0,98.22913149047959,4.798351038302842,0.0,0.0,16.257121561727278,0.0,0.0,0.0,0.0,0.0,0.0,83.53243499114919,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.6654188409566154,0.11372965002718328,0.0,0.0,0.0,0.0,0.0,-0.08474439610840671,0.0,0.0,4.0,0.0,0.027879571094815078,2.5250927298736263,0.0,4.03,0.0,0.0,0.5773502691896258,284.86161825,0.0,1.3333333333333333,0.0
InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.0,0.0,194.1325465,0.0,0.0,1.0,0.0,0.0,135.15540600000003,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,4.809098119368921,2.443200760443636,0.0,62.683990607012966,3.313736060386662,0.0,0.0,12.556216740020782,0.0,0.0,0.0,0.0,0.0,0.0,47.98729410768257,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.5638189455135109,0.1292097210209994,0.0,0.0,0.0,0.0,0.0,-0.09635528777622414,0.0,0.0,4.0,0.0,0.03175042726572445,1.457862967321305,0.0,4.03,0.0,0.0,0.5773502691896258,228.36183725,0.0,1.3333333333333333,0.0
InChI=1S/CHCl3/c2-1(3)4/h1H,0.0,0.0,151.20264000000003,0.0,0.0,1.0,0.0,0.0,105.97557674999999,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.9790305262726706,1.9639610121239313,0.0,27.138849723546343,2.226922466874271,0.0,0.0,8.855311918314285,0.0,0.0,0.0,0.0,0.0,0.0,26.138849723546343,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.6439907493667564,0.1462404636252819,0.0,0.0,0.0,0.0,0.0,-0.1096803477189614,0.0,0.0,4.0,0.0,0.03656011590632046,0.841697576624542,0.0,4.03,0.0,0.0,0.5773502691896258,177.88597675,0.0,1.3333333333333333,0.0
InChI=1S/CHN/c1-2/h1H,0.0,0.0,5.853090999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0245638646895838,0.2581988897471611,0.0,2.3599803012764804,0.0,0.0,0.0,1.1661819331804453,0.0,23.79,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.9181034482758619,0.11892265513958451,0.0,0.0,0.0,0.0,0.0,-0.059461327569792256,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.01,0.0,0.0,0.0,11.743624249999996,0.0,0.0,0.0
InChI=1S/P4/c1-2-3(1)4(1)2,0.0,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,5.366563145999495,10.8,0.0,26.601655201140233,28.979440988397275,0.0,0.0,39.90248280171035,38.879999999999995,0.0,0.0,1.3333333333333337,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5402092531119646e-08,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.959999999999999,0.0,24.04,0.0,0.0,0.4444444444444444,0.0,0.0,0.08333333333333333,0.0