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Probedata.xlsx
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Probedata.xlsx
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Compound,SMILES,3D7_IC50 (uM),Molecular_structure,Molecular Weight,LogP,Polar Surface Area,H_bond_acc,H_bond_donors,MaxAbsEStateIndex,MaxEStateIndex,MinAbsEStateIndex,MinEStateIndex,qed,MolWt,HeavyAtomMolWt,ExactMolWt,NumValenceElectrons,MaxPartialCharge,MinPartialCharge,MaxAbsPartialCharge,MinAbsPartialCharge,FpDensityMorgan1,FpDensityMorgan2,FpDensityMorgan3,BCUT2D_MWHI,BCUT2D_MWLOW,BCUT2D_CHGHI,BCUT2D_CHGLO,BCUT2D_LOGPHI,BCUT2D_LOGPLOW,BCUT2D_MRHI,BCUT2D_MRLOW,AvgIpc,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_VSA14,PEOE_VSA2,PEOE_VSA3,PEOE_VSA4,PEOE_VSA6,PEOE_VSA7,PEOE_VSA8,PEOE_VSA9,SMR_VSA1,SMR_VSA10,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA8,TPSA,EState_VSA1,EState_VSA10,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,VSA_EState1,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9,FractionCSP3,HeavyAtomCount,NHOHCount,NOCount,NumAromaticCarbocycles,NumAromaticHeterocycles,NumAromaticRings,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,RingCount,MolLogP,MolMR,fr_Ar_N,fr_Ar_OH,fr_C_O,fr_C_O_noCOO,fr_NH0,fr_NH1,fr_NH2,fr_alkyl_halide,fr_amide,fr_aniline,fr_aryl_methyl,fr_benzene,fr_bicyclic,fr_ether,fr_halogen,fr_methoxy,fr_phenol,fr_phenol_noOrthoHbond,fr_pyridine,fr_unbrch_alkane
Primaquine,COc2cc(NC(C)CCCN)c1ncccc1c2,5.77,<rdkit.Chem.rdchem.Mol object at 0x0000023215DEEB10>,259.35299999999995,2.782700000000001,60.17,4,2,5.546260746595342,5.546260746595342,0.36190948601662887,0.36190948601662887,0.8371289360458547,259.35299999999995,238.18499999999997,259.168462292,102,0.12117770719434381,-0.49666244489544537,0.49666244489544537,0.12117770719434381,1.4210526315789473,2.263157894736842,3.0,16.465343549937156,10.112070147021358,2.0810287971036185,-2.166930702922982,2.279317031221392,-2.167034654201194,5.914389524780732,0.41527843385161817,2.4449374120434855,2.2939285575857626,541.901766770341,13.664925939000156,11.518234113850847,11.518234113850847,9.24071340286802,6.636742447545831,6.636742447545831,4.726368137636221,4.726368137636221,3.15726447225402,3.15726447225402,2.154345973315322,2.154345973315322,-1.8099999999999996,23720.782771645896,13.617712971713582,6.38396738750566,3.351049863381168,113.52566642868597,15.787319034968565,5.749511833283905,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,6.06636706846161,38.44287098837844,23.691275683687444,18.313884533577358,4.736862953800049,16.59031120676462,4.9839785209472085,5.733667477162185,25.807221274690605,18.97134255119644,30.462311845459514,5.749511833283905,15.787319034968565,5.687386274683562,5.749511833283905,24.68037329728528,0.0,0.0,19.765380445542643,30.462311845459514,10.902924932081056,60.17,0.0,0.0,0.0,6.041840829147961,41.72622269181312,0.0,7.109797541277533,30.462311845459514,17.224504324644162,10.470530430962235,5.337889581758629,4.447158525447216,4.57539338729319,7.534566207668661,0.8416896835894851,8.330489451175328,3.871103237591333,2.8819821586041825,1.6797277668719768,0.4,19,3,4,1,1,2,4,2,4,6,2,2.782700000000001,79.66810000000002,1,0,0,0,1,1,1,0,0,1,0,1,1,1,0,1,0,0,1,0
PQCP,COc4cc(NC(C)CCCNC(=O)CCCc1cc(=O)oc2cc(O)ccc12)c3ncccc3c4,10.5,<rdkit.Chem.rdchem.Mol object at 0x0000023215DEEB70>,489.5720000000002,4.775100000000005,113.69000000000001,7,3,12.298927507891843,12.298927507891843,0.0106318751227652,-0.464809030824173,0.20529125322953914,489.5720000000002,458.3240000000003,489.22637109199997,188,0.33597287791935326,-0.507821998394828,0.507821998394828,0.33597287791935326,1.1666666666666667,2.0277777777777777,2.861111111111111,16.465503861988804,10.038178835862688,2.1051416850505165,-2.173255596024877,2.282859293961063,-2.2548583057797895,5.915403390237034,-0.12068915387599088,2.8572436589917034,1.2097438111399317,1415.7416195112498,25.49298858481683,20.543563731870915,20.543563731870915,17.423055291019505,12.144641848441708,12.144641848441708,8.912335427360036,8.912335427360036,6.11581896037676,6.11581896037676,4.319581299280352,4.319581299280352,-4.069999999999999,116637680.62195726,25.035806558108238,11.572919231830957,6.325401840959497,208.8562598869595,24.894118493706763,17.082043808210052,0.0,5.907179729351506,5.625586319077987,9.77851570501903,4.794537184071822,0.0,6.06636706846161,62.43594345693809,54.175812063914044,18.313884533577358,19.055078469765924,33.46673529222316,10.30076712495354,0.0,45.069686143468644,18.97134255119644,70.71135511415277,11.49902366656781,20.9960264808907,5.687386274683562,11.49902366656781,35.694080421477494,11.21535880699783,0.0,38.17047518309165,63.93946824043112,21.872169288188097,113.69000000000001,5.625586319077987,14.69560176298435,17.69853239178337,31.39024141633285,46.13114199206233,12.13273413692322,25.43937524981383,24.26546827384644,22.541292928650492,9.154013890853395,10.571658908163217,28.60666150442419,17.893452742516747,2.529915784997533,0.8089880062660371,14.1870460767986,5.047403590887979,2.7040174889264685,1.650855897019233,0.32142857142857145,36,3,8,2,2,4,7,3,8,11,4,4.775100000000005,140.71019999999987,1,1,1,1,1,2,0,0,1,1,1,2,2,1,0,1,1,1,1,1
Tafenoquine,COc3cc(C)c2c(Oc1cccc(C(F)(F)F)c1)c(OC)cc(NC(C)CCCN)c2n3,3.59,<rdkit.Chem.rdchem.Mol object at 0x0000023215DEEBD0>,463.5000000000003,5.910820000000005,78.63,6,2,13.195200684199948,13.195200684199948,0.038579712685502976,-4.48233367246774,0.4107301234210515,463.5000000000003,435.27600000000024,463.20827641600005,178,0.4160450755876341,-0.49273615528309345,0.49273615528309345,0.4160450755876341,1.121212121212121,1.878787878787879,2.515151515151515,19.413188206247675,10.05278441007348,2.306433473532225,-2.210649597402862,2.4469711081318266,-2.1706934666554916,5.996641755151916,-0.137221525445148,2.778649900234885,2.16194018969415,1119.5303569386197,24.172997628507918,19.045974382995876,19.045974382995876,15.67158362108605,10.555743195006585,10.555743195006585,7.7645756992163975,7.7645756992163975,5.228015641630417,5.228015641630417,3.595199245226497,3.595199245226497,-3.2,15532789.096158119,24.44257742969028,10.16226166995398,5.595706371191136,190.4012836457323,25.261044942568663,11.266212550900168,11.49902366656781,5.879988336435371,6.176298517443475,0.0,4.9839785209472085,13.171245143024459,6.06636706846161,56.99642674822767,18.17457496607118,30.85665706340042,27.381834004424604,16.590311206764618,4.9839785209472085,5.733667477162185,38.90725699182471,26.081140092473973,47.52510539416365,23.128523836287084,25.261044942568663,18.858631417708022,23.128523836287084,31.790170838562812,6.176298517443475,6.923737199690624,30.892283428936636,36.39820241076966,10.902924932081056,78.63,11.73975000914047,13.171245143024459,17.54086449571577,34.76456778239647,30.537828874472236,26.352329219478285,12.13273413692322,13.847474399381248,10.30076712495354,19.944256338562333,56.47948212672545,4.597365284076593,4.047226294979271,6.868363342585232,1.090421473634858,8.292917247267358,-2.772514650898316,4.477859658782139,3.0022125561807407,0.375,33,3,6,2,1,3,6,2,9,9,3,5.910820000000005,122.47510000000005,1,0,0,0,1,1,1,3,0,1,1,2,1,3,3,2,0,0,1,0
TQCP,COc5cc(C)c4c(Oc1cccc(C(F)(F)F)c1)c(OC)cc(NC(C)CCCNC(=O)CCCc2cc(=O)oc3cc(O)ccc23)c4n5,2.19,<rdkit.Chem.rdchem.Mol object at 0x0000023215DEEC30>,693.7190000000003,7.903220000000007,132.14999999999998,9,3,13.398982351599308,13.398982351599308,0.0016113919259119758,-4.532760292258732,0.07844503281586994,693.7190000000003,655.4150000000002,693.266185216,264,0.4160450755876341,-0.507821998394828,0.507821998394828,0.4160450755876341,1.04,1.84,2.58,19.413204121242547,10.037866745683477,2.307479807284768,-2.2125164118266025,2.4483704297307063,-2.2551150011930496,5.99736862399993,-0.1372663967305486,3.0642868173302116,1.2147657069780453,2063.5305384875915,36.00106027432458,28.07130400101594,28.07130400101594,23.853925509237534,16.063642595902458,16.063642595902458,11.9505429889402,11.9505429889402,8.186570129753159,8.186570129753159,5.760434571191524,5.760434571191524,-5.46,72074150055.13547,35.83665932072725,15.395206699466636,8.57178914938576,285.7318771040059,34.36784440130686,22.598744525826312,11.49902366656781,11.787168065786876,11.801884836521463,4.794537184071822,9.77851570501903,13.171245143024459,6.06636706846161,80.98949921678735,48.659111346297784,30.85665706340042,41.70004952039048,33.46673529222316,10.30076712495354,0.0,58.16972186060275,26.081140092473973,87.77414866285692,28.878035669570988,30.469752388490797,18.858631417708022,28.878035669570988,42.803877962755024,17.391657324441304,6.923737199690624,49.29737816648566,69.87535880574127,21.872169288188097,132.14999999999998,17.365336328218458,27.86684690600881,35.61837768127719,71.59432590743974,23.082409843085014,44.55143042486311,18.19910120538483,13.847474399381248,15.617555728959871,18.627739798453494,62.472545953140134,29.121586090707584,17.350322592981314,1.5314269278250827,0.7676256954531178,13.980845783738477,-1.859259059174225,4.271023119251681,2.947216229410162,0.32432432432432434,50,3,10,3,2,5,9,3,13,14,5,7.903220000000007,183.51719999999963,1,1,1,1,1,2,0,3,1,1,2,3,2,3,3,2,1,1,1,1