DTXSID,MaxEStateIndex,MinEStateIndex,MaxAbsEStateIndex,MinAbsEStateIndex,qed,MolWt,HeavyAtomMolWt,ExactMolWt,NumValenceElectrons,NumRadicalElectrons,MaxPartialCharge,MinPartialCharge,MaxAbsPartialCharge,MinAbsPartialCharge,FpDensityMorgan1,FpDensityMorgan2,FpDensityMorgan3,BalabanJ,BertzCT,Chi0,Chi0n,Chi0v,Chi1,Chi1n,Chi1v,Chi2n,Chi2v,Chi3n,Chi3v,Chi4n,Chi4v,HallKierAlpha,Ipc,Kappa1,Kappa2,Kappa3,LabuteASA,PEOE_VSA1,PEOE_VSA10,PEOE_VSA11,PEOE_VSA12,PEOE_VSA13,PEOE_VSA14,PEOE_VSA2,PEOE_VSA3,PEOE_VSA4,PEOE_VSA5,PEOE_VSA6,PEOE_VSA7,PEOE_VSA8,PEOE_VSA9,SMR_VSA1,SMR_VSA10,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA12,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,TPSA,EState_VSA1,EState_VSA10,EState_VSA11,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,VSA_EState1,VSA_EState10,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9,FractionCSP3,HeavyAtomCount,NHOHCount,NOCount,NumAliphaticCarbocycles,NumAliphaticHeterocycles,NumAliphaticRings,NumAromaticCarbocycles,NumAromaticHeterocycles,NumAromaticRings,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumSaturatedCarbocycles,NumSaturatedHeterocycles,NumSaturatedRings,RingCount,MolLogP,MolMR,fr_Al_COO,fr_Al_OH,fr_Al_OH_noTert,fr_ArN,fr_Ar_COO,fr_Ar_N,fr_Ar_NH,fr_Ar_OH,fr_COO,fr_COO2,fr_C_O,fr_C_O_noCOO,fr_C_S,fr_HOCCN,fr_Imine,fr_NH0,fr_NH1,fr_NH2,fr_N_O,fr_Ndealkylation1,fr_Ndealkylation2,fr_Nhpyrrole,fr_SH,fr_aldehyde,fr_alkyl_carbamate,fr_alkyl_halide,fr_allylic_oxid,fr_amide,fr_amidine,fr_aniline,fr_aryl_methyl,fr_azide,fr_azo,fr_barbitur,fr_benzene,fr_benzodiazepine,fr_bicyclic,fr_diazo,fr_dihydropyridine,fr_epoxide,fr_ester,fr_ether,fr_furan,fr_guanido,fr_halogen,fr_hdrzine,fr_hdrzone,fr_imidazole,fr_imide,fr_isocyan,fr_isothiocyan,fr_ketone,fr_ketone_Topliss,fr_lactam,fr_lactone,fr_methoxy,fr_morpholine,fr_nitrile,fr_nitro,fr_nitro_arom,fr_nitro_arom_nonortho,fr_nitroso,fr_oxazole,fr_oxime,fr_para_hydroxylation,fr_phenol,fr_phenol_noOrthoHbond,fr_phos_acid,fr_phos_ester,fr_piperdine,fr_piperzine,fr_priamide,fr_prisulfonamd,fr_pyridine,fr_quatN,fr_sulfide,fr_sulfonamd,fr_sulfone,fr_term_acetylene,fr_tetrazole,fr_thiazole,fr_thiocyan,fr_thiophene,fr_unbrch_alkane,fr_urea
DTXSID0020022,12.559781718948594,-4.57737495570874,12.559781718948594,0.1253160430839,0.6261588444326643,361.65900000000005,354.60300000000007,360.99648466400004,126.0,0.0,0.4159664528857091,-0.4774531248762194,0.4774531248762194,0.4159664528857091,1.2083333333333333,1.875,2.375,2.366191593252101,822.5425921879977,18.068549621822843,11.503379860030034,12.25930880604849,11.09124271851491,6.156731092309489,6.5346955653187155,4.486239967156902,4.8934400938975084,2.8821386438881307,3.177508209105169,1.796051168129307,2.0151696358485705,-2.81,133272.15954663645,17.542399216809397,6.36045327878438,3.7424567402136537,136.74053079426102,9.843390348640755,17.062475158264807,0.0,0.0,5.687386274683562,12.145603805395325,10.114318268765572,4.794537184071822,13.171245143024459,0.0,11.600939890232516,24.26546827384644,12.13273413692322,15.509395854255992,32.73248372455471,23.257631452867926,0.0,0.0,0.0,6.176298517443475,0.0,62.66205697667055,0.0,11.49902366656781,4.736862953800049,18.858631417708022,11.49902366656781,11.600939890232516,15.999143731610225,6.176298517443475,10.114318268765572,15.921440167465814,36.39820241076966,5.022633313741326,0.0,0.0,89.67,33.88320411229055,28.080100595861854,0.0,16.521656980309135,6.06636706846161,30.33183534230805,0.0,0.0,0.0,0.0,21.44433023887327,0.0,5.71984809355841,0.0,0.0,0.0,0.0,0.0,0.0,37.679345156845784,42.128584527373576,0.07142857142857142,24.0,1.0,6.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,1.0,10.0,4.0,0.0,0.0,0.0,2.0,4.757500000000002,76.58370000000002,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
DTXSID0020105,10.532445200302343,-1.4179629629629635,10.532445200302343,0.6713425925925929,0.3850054008235984,176.124,168.05999999999997,176.032087976,68.0,0.0,0.3774972341840157,-0.5050473004212116,0.5050473004212116,0.3774972341840157,1.5,2.0833333333333335,2.4166666666666665,2.796067066263468,232.19280948873626,9.300964908321225,5.967158282493358,5.967158282493358,5.5745860626699715,3.1958475605153462,3.1958475605153462,2.3096782084769703,2.3096782084769703,1.4760022804717894,1.4760022804717894,0.8227770345096007,0.8227770345096007,-1.2700000000000002,518.6003776349318,8.823196644920783,2.9969802601028404,1.2138768453613862,67.32052975243379,25.162972533162872,6.103966387748303,11.86313125940448,5.759164871656176,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,6.606881964512918,29.957509717234693,5.969305287951849,0.0,0.0,0.0,12.207932775496605,6.606881964512918,11.518329743312352,0.0,0.0,0.0,0.0,0.0,0.0,45.210229607324194,9.53140013787187,0.0,0.0,11.518329743312352,0.0,0.0,0.0,107.22000000000001,36.30244977127373,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,20.426109579362823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.666666666666664,0.5,12.0,4.0,6.0,0.0,1.0,1.0,0.0,0.0,0.0,6.0,4.0,6.0,2.0,0.0,0.0,0.0,1.0,-1.4073999999999995,35.25619999999999,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
DTXSID0020232,11.672037037037038,-0.35999999999999965,11.672037037037038,0.3165740740740737,0.5384628262372215,194.194,184.114,194.08037556,74.0,0.0,0.3317034326359889,-0.3278634660994821,0.3317034326359889,0.3278634660994821,1.1428571428571428,1.7857142857142858,2.4285714285714284,3.221281081084589,616.5285919942219,10.455665446700477,8.182701232117184,8.182701232117184,6.536581260209186,4.107927642957933,4.107927642957933,3.2334489655756182,3.2334489655756182,2.3165128954882372,2.3165128954882372,1.4711798853237632,1.4711798853237632,-1.8499999999999999,1876.0901711869099,8.73523326923911,2.5679479011227926,0.8757741627139433,79.02895701814934,4.567099647791355,0.0,11.16387793838399,0.0,5.559266895052008,5.689743398203474,13.928736479654532,9.77851570501903,0.0,0.0,0.0,0.0,21.143015948031568,6.3273200747645415,0.0,11.16387793838399,0.0,18.685277464321274,21.143015948031568,0.0,0.0,27.165404736163666,0.0,0.0,11.24901029325548,0.0,0.0,0.0,18.685277464321274,21.143015948031568,0.0,0.0,15.916394442908185,0.0,11.16387793838399,0.0,61.82,0.0,9.589074368143644,0.0,11.24901029325548,11.16387793838399,4.567099647791355,17.942091705233086,18.662443613145733,0.0,4.9839785209472085,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.039537037037037,33.627129629629636,0.375,14.0,0.0,6.0,0.0,0.0,0.0,0.0,2.0,2.0,6.0,0.0,6.0,0.0,0.0,0.0,0.0,2.0,-1.0293,51.19600000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
DTXSID0020311,11.178982426303854,-0.1506273620559333,11.178982426303854,0.1506273620559333,0.7388016668237096,198.653,187.56499999999997,198.055990652,70.0,0.0,0.3208166500333932,-0.33065304343602014,0.33065304343602014,0.3208166500333932,1.3076923076923077,1.8461538461538463,2.3076923076923075,2.6460935389709666,294.9879407824652,9.844934982691242,7.542827435731553,8.298756381750007,6.092224152875016,3.832507575532359,4.210472048541586,2.831472780239204,3.2679085607111884,1.5016729570907457,1.7536492724302304,0.7685006327531834,0.8944887904229258,-1.2199999999999998,758.764388303685,9.864889643463501,4.140783009729793,2.951371503336312,82.30071364342363,10.216698334856808,0.0,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,11.600939890232516,24.26546827384644,24.80536355377927,0.0,4.794537184071822,23.31944067725415,0.0,4.899909730850478,0.0,0.0,19.41213256936071,29.288101587587764,0.0,0.0,5.316788604006331,10.481923458755384,0.0,11.600939890232516,25.02636820854293,0.0,0.0,0.0,24.26546827384644,5.022633313741326,0.0,0.0,32.34,0.0,4.794537184071822,0.0,6.031114512338072,5.022633313741326,5.687386274683562,4.899909730850478,38.36081223920082,0.0,5.316788604006331,11.600939890232516,0.0,5.68763782158954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.923473289521567,0.2222222222222222,13.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,2.4335000000000004,54.15770000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
DTXSID0020319,8.704536407155455,-0.07462962962962916,8.704536407155455,0.03626543209876476,0.5249703621195863,265.914,265.914,263.88155872,70.0,0.0,0.10237867887400381,-0.1923229001143206,0.1923229001143206,0.10237867887400381,0.6428571428571429,1.0,1.2857142857142858,3.7817196239994977,440.5804759440678,10.878315177510851,6.406285083036825,9.430000867110643,6.540111220059324,3.2031425415184125,4.715000433555321,2.229535743768433,3.741393635805343,1.486982078692391,3.192304069148645,0.8298680485500368,1.8999259193287028,-0.6400000000000001,1177.3115965560655,11.434850299401196,4.255635544020216,1.6287921069730855,100.1595116187543,0.0,12.138442625584547,0.0,0.0,0.0,0.0,0.0,0.0,10.523783109476973,0.0,46.40375956093006,0.0,0.0,31.217436238359298,0.0,46.40375956093006,10.523783109476973,0.0,0.0,0.0,0.0,31.217436238359298,0.0,12.138442625584547,0.0,0.0,0.0,46.40375956093006,0.0,0.0,22.66222573506152,11.126902983393991,0.0,20.090533254965305,0.0,0.0,47.58,0.0,0.0,0.0,31.217436238359298,0.0,0.0,0.0,12.138442625584547,0.0,0.0,56.92754267040704,0.0,22.811976568405136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.63246787603931,0.0,14.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,4.04356,55.912000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
DTXSID0020440,10.487731621455167,-1.0453549382716043,10.487731621455167,0.29685185185185214,0.8755136638110982,235.06599999999997,227.00199999999998,233.985049476,76.0,0.0,0.34409516489236774,-0.4785140460625261,0.4785140460625261,0.34409516489236774,1.5,2.142857142857143,2.642857142857143,2.817664884623791,351.9103452953617,10.71517847069432,7.329040199204641,8.84089809124155,6.502907755397973,3.8495810971156095,4.605510043134064,2.67306118168695,3.51669708889954,1.5454388100049927,2.075905478009769,0.8116442141342304,1.2646816832850443,-0.9299999999999999,1093.6085000312462,11.146511094108646,4.529874882436225,2.7868385985374062,91.2020629981968,9.843390348640755,5.749511833283905,6.103966387748303,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,23.20187978046503,25.122838405075452,5.022633313741326,5.022633313741326,14.637927532712576,29.171185068416882,0.0,0.0,0.0,13.027703587438927,0.0,28.244367832867482,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,23.20187978046503,17.17979907054086,4.794537184071822,0.0,6.923737199690624,18.19910120538483,10.045266627482652,0.0,0.0,46.53,12.073271675700152,4.794537184071822,0.0,0.0,15.794778460766558,0.0,19.056471336613843,6.06636706846161,0.0,0.0,33.04527012910579,0.0,11.435623145348671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.286599076873546,0.2222222222222222,14.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,5.0,3.0,0.0,0.0,0.0,1.0,2.845300000000001,54.18780000000002,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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