mol_id log(IGC50-1) MWt MolVol VMcGowan N_Atoms N_Carbon N_Ntrgen N_Oxygen N_Sulfur N_Fluorn N_Chlorn N_Bromin N_Iodine N_Halogen N_Bonds N_FrRotB F_SgleB F_DbleB F_TpleB F_AromB F_AFRBWF N_Rings N_AromR N_AlipR N_Pisyms N_IsolLP Herndon X0 X1 X2 Kappa1 Kappa2 Kappa3 Wiener T_RDmtr Blbn_J Blbn_MSD SsCH3 SssCH2 SsssCH SssssC SdCH2 SdsCH SdssC SaaCH SaasC SaaaC StCH SddC StsC SsNH2 SssNH SsssN SdsN SaaN SddsN StN SsOH SssO SsO- SdO SddssS SsSH SssS SdssS SdS SaaS SsF SsCl SsBr SsI SHsOH SHsNH2 SHssNH SHsSH SHCH_321 SHdCH2 SHdsCH SHaaCH SHtCH AlHdrxl_-OH ArHdrxl_-OH Carbonyl_C=O Ether___-O- PriAmine_-NH2 PriAmAli_-NH2 PriAmAro_-NH2 SecAmine_>NH TerAmine_>N- ArNitrog_=N- Nitrile_C#N Thiol___-SH Sulfide_-S- Oxime___=N-O- Hdrzine_>N-N< Sulfoxde_>S=O Nitro___-NO2 Sulfone_>S(=O)=O Sulfite_-SO3< Sulfate_-OSO3 AlCbxyl_-COOH Ester___C(=O)OC Amide___C(=O)N< Thioamd_C(=S)N< Isothcnt_-N=C=S Carbmte_>NC(=O)O< M_CX M_NO M_PRX M_UB M_HB M_POL M_RNG M_NO2 M_NCS H_AlAlco H_AlAcid H_Phenol H_AlPyri H_Nitrle H_Nitro H_MultiN T_Rgrav T_Rgeom T_Radmax T_Dipole T_PSA T_Grav3 IHB PHB HBD HBA HBDo HBAo HBDn HBAn HBDch HBAch HBDoch HBAoch HBDnch HBAnch ABSQ ABSQon MaxQ MinQ NPA_ABSQ NPA_AQon NPA_AQh NPA_AQc NPA_MaxQ NPA_MinQ NPA_Q1 NPA_Q2 NPA_Q3 NPA_Q4 NPA_Q5 NPA_Q6 EEM_AFon EEM_AFc EEM_AFpl EEM_AFnp EEM_MaxF EEM_XFon EEM_NFon EEM_XFh EEM_XFc EEM_NFc EEM_XFpl EEM_NFpl EEM_XFnp EEM_NFnp EEM_F1 EEM_F2 EEM_F3 EEM_F4 EEM_F5 EEM_F6 Pi_ABSQ Pi_AQo Pi_AQn Pi_AQc Pi_MaxQ Pi_MinQ Pi_Q1 Pi_Q2 Pi_Q3 Pi_Q4 Pi_Q5 Pi_Q6 Pi_AFPlc Pi_AFMic Pi_MaxFPl Pi_MaxFMi Pi_FPl1 Pi_FPl2 Pi_FPl3 Pi_FPl4 Pi_FPl5 Pi_FPl6 Pi_FMi1 Pi_FMi2 Pi_FMi3 Pi_FMi4 Pi_FMi5 Pi_FMi6 EqualChi EqualEta Elephity N_Electr PolarizG PolarizM N_IoAcAt N_IoBaAt FAnion FCation FUnion FZwitter QAvgNeg QAvgPos F_NLP F_HBP blind_1 140.13966 119 155.82 10 7 0 3 0 0 0 0 0 0 10 1 0.4 0 0 0.6 0.2 1 1 0 1 0 0.821379409 7.560477932 4.753218858 3.935632246 8.1 3.408284024 1.75 113 0.5 2.424438128 2.752776376 1.425092593 0 0 0 0 0 0 4.542453704 -0.107083333 0 0 0 0 0 0 0 0 0 0 0 17.92375 4.715787037 0 0 0 0 0 0 0 0 0 0 0 0 5.260055556 0 0 0 0.736083333 0 0 3.896097222 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 3 0 3 1 3 0 0 0 0 0 0 0 0 0 0 1.90742968 1.846618531 2.929541575 0.531732868 49.69 12.12269514 2 3 2 3 2 3 0 0 0.959929078 -1.848558477 0.959929078 -1.848558477 0 0 2.036548711 0.749654162 0.218410885 -0.256126138 5.874774339 1.848558477 2.224946667 1.801269195 0.480470975 -0.666571143 -0.225399417 -0.57332234 1.237967338 -0.519125652 -0.553938614 -0.123918116 4.91E-02 0.634157793 4.91E-02 0.634157793 0.137199176 1.86E-02 1.20E-02 0.105645216 0.137199176 7.89E-02 1.86E-02 1.20E-02 0.137199176 7.89E-02 4.67E-02 8.70E-02 0.101014052 8.93E-02 7.88E-02 3.23E-02 0.765826152 0.382913076 0 0.382913076 0.147446258 -0.109688996 2.89E-03 -0.024229342 -3.47E-03 -1.62E-02 0 0 0.938940786 0.263159387 0.347939125 0.342932998 0.127426133 0.119101067 0.122529963 1.74E-02 0 0 6.61E-02 8.77E-02 0.178404214 5.04E-02 0 0 6.283630661 0.658452337 29.98243918 74 14.47704934 14.08629454 2 0 4.43E-02 0 0.95568254 0 4.43E-02 0 0.404431831 0.195568169 blind_2 289.54679 206.5 233.36 17 12 0 2 0 0 3 0 0 3 18 2 0.333333333 0 0 0.666666667 0.470588235 2 2 0 1 0 1.642758818 12.41384908 8.058550648 7.54687783 13.43209877 5.76 3.484444444 536 0.588235294 1.836610834 4.506531208 0 0 0 0 0 0 0 9.392466231 1.946675328 0 0 0 0 0 0 0 0 0 0 0 9.619554971 5.450679012 0 0 0 0 0 0 0 0 0 17.42395779 0 0 2.693201927 0 0 0 0 0 0 8.502252719 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 15 2 0 6 1 4 0 0 0 0 0 1 0 0 0 0 3.476297808 3.091454904 5.196614933 0.263500422 29.46 15.52872761 1 1 1 2 1 2 0 0 0.505283756 -1.121816503 0.505283756 -1.121816503 0 0 1.818058893 0.392808641 0.218315255 -0.256269227 5.42901859 1.121816503 1.835660546 2.360282281 0.505283756 -0.643180491 -0.490396642 0.126764093 0.741133847 -1.106304738 0.618278782 6.14E-02 1.92E-02 0.488880715 0.390078634 0.488880715 0.123668223 1.02E-02 9.03E-03 5.81E-02 4.97E-02 2.15E-02 0.123668223 9.03E-03 4.97E-02 2.15E-02 2.86E-02 6.72E-02 6.69E-02 6.86E-02 5.04E-02 4.99E-02 1.047766714 0.355918094 0 0.523883357 0.228328283 -8.14E-02 1.14E-03 -4.54E-02 -1.90E-02 -1.45E-02 2.97E-02 5.03E-03 0.984002622 0.064708652 0.263891259 0.336976432 8.28E-02 8.79E-02 0.102924454 4.09E-02 4.46E-02 3.75E-02 2.44E-03 0.013825017 1.58E-02 0.093092589 2.31E-02 1.06E-02 6.60558284 0.362250854 60.22584089 146 27.12766468 26.97820274 1 0 0.52011989 0 0.47988011 0 0.52011989 0 0.207065876 2.82E-02 blind_3 240.21704 196 247.43 17 10 2 5 0 0 0 0 0 0 17 1 0.529411765 0.117647059 0 0.352941176 0.235294118 1 1 0 1 0 0.821379409 13.37831518 7.641752976 8.215007891 15.05882353 5.325443787 3.484444444 472 0.352941176 2.902224462 3.813675084 5.111621315 0 0 -0.624143519 0 0 0 1.90962963 -1.393472222 0 0 0 0 0 0 0 0 0 -1.556296296 0 9.736799414 0 0 42.73252834 0 0 0 0 0 0 0 0 0 0 2.761628118 0 0 0 1.963352041 0 0 3.226277778 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 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179.00328 126 134.1 10 6 0 2 0 0 2 0 0 2 10 0 0.4 0 0 0.6 0 1 1 0 1 0 0.821379409 7.723614639 4.609060905 4.390260761 8.1 2.93877551 1.75 110 0.5 2.487265641 2.666666667 0 0 0 0 0 0 0 2.556481481 -0.311234568 0 0 0 0 0 0 0 0 0 0 0 17.75219136 0 0 0 0 0 0 0 0 0 0 10.89145062 0 0 5.271074074 0 0 0 0 0 0 2.761138889 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 8 2 0 3 1 4 0 0 0 0 0 0 0 0 0 0 1.991157985 1.788854382 2.571188984 0.247167044 40.46 12.95495247 1 2 2 2 2 2 0 0 1.014129437 -1.300304775 1.014129437 -1.300304775 0 0 1.508525935 0.506352011 0.218369574 -0.25602973 4.005253968 1.300304775 1.456558619 1.176131375 0.507236563 -0.654620826 -0.345202301 0.112063322 0.710762854 -0.849436624 0.174581223 0.095481087 3.24E-02 0.363225781 0.420831834 0.363225781 0.194234964 1.64E-02 0.015941346 9.13E-02 7.80E-02 3.43E-02 0.194234964 0.015941346 7.80E-02 3.43E-02 3.65E-02 0.101097185 9.59E-02 0.119339809 6.38E-02 0.019258661 0.699568919 0.242514237 0 0.34978446 0.124688396 -9.67E-02 4.76E-03 -2.27E-02 -1.10E-02 -6.94E-03 6.17E-03 0 0.938597919 6.12E-02 0.312479435 0.477304107 0.125594451 0.13201597 0.124366856 1.08E-02 3.77E-05 0 1.83E-03 2.70E-02 1.77E-02 0.23338943 1.22E-02 0 6.625600064 0.569314939 38.55385942 90 15.32911152 15.5052304 2 0 0.806484632 0 0.193515368 0 0.806860966 0 0.380686097 0.119313903 blind_5 267.91528 140 144.62 10 6 0 2 0 0 0 2 0 2 10 0 0.4 0 0 0.6 0 1 1 0 1 0 0.821379409 7.723614639 4.609060905 4.380540058 8.1 2.93877551 1.75 111 0.5 2.46196894 2.703906639 0 0 0 0 0 0 0 2.832175926 1.162731481 0 0 0 0 0 0 0 0 0 0 0 18.07310185 0 0 0 0 0 0 0 0 0 0 0 6.098657407 0 5.158041667 0 0 0 0 0 0 2.722569444 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 9 2 0 3 0 4 0 0 0 0 0 1 0 0 0 0 2.196050206 1.813835715 2.489498249 0.383429611 40.46 14.80057655 0 0 2 2 2 2 0 0 0.975451311 -1.304402771 0.975451311 -1.304402771 0 0 1.325693661 0.524942578 0.218238733 -0.262471289 4.136374764 1.304402771 1.410236064 1.353441511 0.487725656 -0.652201386 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