mol_id log(IGC50-1) AM1_dipole AM1_E AM1_Eele AM1_HF AM1_HOMO AM1_IP AM1_LUMO diameter petitjean petitjeanSC radius VDistEq VDistMa weinerPath weinerPol BCUT_PEOE_0 BCUT_PEOE_1 BCUT_PEOE_2 BCUT_PEOE_3 BCUT_SLOGP_0 BCUT_SLOGP_1 BCUT_SLOGP_2 BCUT_SLOGP_3 BCUT_SMR_0 BCUT_SMR_1 BCUT_SMR_2 BCUT_SMR_3 GCUT_PEOE_0 GCUT_PEOE_1 GCUT_PEOE_2 GCUT_PEOE_3 GCUT_SLOGP_0 GCUT_SLOGP_1 GCUT_SLOGP_2 GCUT_SLOGP_3 GCUT_SMR_0 GCUT_SMR_1 GCUT_SMR_2 GCUT_SMR_3 a_aro a_count a_IC a_ICM a_nH b_1rotN b_1rotR b_ar b_count b_double b_rotN b_rotR b_single b_triple chi0v chi0v_C chi1v chi1v_C rings Weight a_heavy a_nB a_nBr a_nC a_nCl a_nF a_nI a_nN a_nO a_nP a_nS b_heavy chi0 chi0_C chi1 chi1_C FCharge VAdjEq VAdjMa zagreb balabanJ PEOE_PC+ PEOE_PC- PEOE_RPC+ PEOE_RPC- PEOE_VSA_FHYD PEOE_VSA_FNEG PEOE_VSA_FPNEG PEOE_VSA_FPOL PEOE_VSA_FPOS PEOE_VSA_FPPOS PEOE_VSA_HYD Q_VSA_FHYD Q_VSA_FNEG Q_VSA_FPNEG Q_VSA_FPOL Q_VSA_FPOS Q_VSA_FPPOS Q_VSA_HYD Q_VSA_NEG Q_VSA_PNEG Q_VSA_POL Q_VSA_POS Q_VSA_PPOS RPC+ RPC- lip_acc lip_don lip_druglike lip_violation opr_brigid opr_leadlike opr_nring opr_nrot opr_violation Kier1 Kier2 Kier3 KierA1 KierA2 KierA3 KierFlex logS MNDO_dipole MNDO_E MNDO_Eele MNDO_HF MNDO_HOMO MNDO_IP MNDO_LUMO apol bpol mr dipole dipoleX dipoleY dipoleZ pmi pmiX pmiY pmiZ rgyr a_acc a_acid a_base a_don a_hyd vsa_acc vsa_acid vsa_base vsa_don vsa_hyd vsa_other vsa_pol PM3_dipole PM3_E PM3_Eele PM3_HF PM3_HOMO PM3_IP PM3_LUMO SlogP SlogP_VSA0 SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7 SlogP_VSA8 SlogP_VSA9 SMR SMR_VSA0 SMR_VSA1 SMR_VSA2 SMR_VSA3 SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 ASA ASA+ ASA- ASA_H ASA_P CASA+ CASA- DASA DCASA FASA+ FASA- FASA_H FASA_P FCASA+ FCASA- VSA TPSA density vdw_area vdw_vol vsurf_A vsurf_CP vsurf_CW1 vsurf_CW2 vsurf_CW3 vsurf_CW4 vsurf_CW5 vsurf_CW6 vsurf_CW7 vsurf_CW8 vsurf_D1 vsurf_D2 vsurf_D3 vsurf_D4 vsurf_D5 vsurf_D6 vsurf_D7 vsurf_D8 vsurf_DD12 vsurf_DD13 vsurf_DD23 vsurf_DW12 vsurf_DW13 vsurf_DW23 vsurf_EDmin1 vsurf_EDmin2 vsurf_EDmin3 vsurf_EWmin1 vsurf_EWmin2 vsurf_EWmin3 vsurf_G vsurf_HB1 vsurf_HB2 vsurf_HB3 vsurf_HB4 vsurf_HB5 vsurf_HB6 vsurf_HB7 vsurf_HB8 vsurf_HL1 vsurf_HL2 vsurf_ID1 vsurf_ID2 vsurf_ID3 vsurf_ID4 vsurf_ID5 vsurf_ID6 vsurf_ID7 vsurf_ID8 vsurf_IW1 vsurf_IW2 vsurf_IW3 vsurf_IW4 vsurf_IW5 vsurf_IW6 vsurf_IW7 vsurf_IW8 vsurf_R vsurf_S vsurf_V vsurf_W1 vsurf_W2 vsurf_W3 vsurf_W4 vsurf_W5 vsurf_W6 vsurf_W7 vsurf_W8 vsurf_Wp1 vsurf_Wp2 vsurf_Wp3 vsurf_Wp4 vsurf_Wp5 vsurf_Wp6 vsurf_Wp7 vsurf_Wp8 dens glob std_dim1 std_dim2 std_dim3 vol logP(o/w) blind_1 2.9489973 -45369.398 -199394.02 -104.31436 -8.8678503 8.8678503 0.34728 5 0.40000001 0.66666669 3 2.1344709 6.3420124 113 13 -2.2516279 -0.62882811 0.65427107 2.2187364 -2.241209 -0.56251258 0.70095849 2.4566069 -1.9722707 -0.45927033 0.80217069 2.5058515 -0.78220469 -0.4250133 0.10862476 2.0236323 -0.88688755 -0.29791948 0.13522072 2.2383626 -0.48350891 -0.21333891 0.20450416 2.2997835 6 18 26.652279 1.4806821 8 1 0.1 6 18 0 1 0.1 12 0 5.5347261 4.2320509 2.8036029 1.7440169 1 140.138 10 0 0 7 0 0 0 0 3 0 0 10 7.5604777 4.8533711 4.7532187 2.4831634 0 0.72192812 4.321928 46 2.4749963 1.1728206 -1.1728206 0.1854517 0.30457646 0.7444998 0.36193687 0.11913316 0.2555002 0.63806313 0.13636704 112.73024 0.68863755 0.36193687 0.11913316 0.31136245 0.63806313 0.1922293 104.27172 54.803547 18.038837 47.145702 96.613876 29.106865 0.18445988 0.31795195 3 2 1 0 6 1 1 1 0 8.1000004 3.4082839 1.75 6.2298064 2.535476 1.2665572 1.5795525 -0.71135998 1.4441655 -45543.965 -199035.02 -113.31904 -8.8632698 8.8632698 -0.045510001 20.060345 10.661656 3.6636612 1.0447956 0.73511791 0.742428 -0.00037687115 674.17352 453.15662 219.31602 1.7008902 2.1933498 3 0 0 2 7 2.503756 0 0 0 108.45947 0 29.637598 2.5519376 -42277.379 -195165.36 -101.44361 -8.9665298 8.9665298 0.26611999 1.1064 61.77034 0 0 0 0 35.383869 0 52.929554 0 15.730285 3.63236 0 61.77034 0 15.730285 0 52.929554 0 35.383869 316.31241 219.03937 97.273048 214.30641 102.006 346.73932 153.88597 121.76632 192.85336 0.69247794 0.30752206 0.67751503 0.32248497 1.0961926 0.48649991 155.72609 49.689999 0.7742219 151.41742 181.00494 4.8939304 0.12222383 2.9394979 2.1260893 1.2663881 0.68600559 0.35893646 0.13131969 0.010693397 0 365 207.875 156.625 138 119.875 85 42.5 17.125 6.5 0.5 6.5192022 0.5 0.5 0.70710677 -2.1046922 -2.096817 -2.0897698 -5.9780483 -5.9484477 -5.3533525 1.1547472 178.375 217.75 164.875 72.375 31.125 9.75 1 0 0.2019154 0.070652172 1.7114761 1.6751782 1.8910106 2.2152088 2.480376 2.4132233 1.887513 0.94234073 0.69148803 1.9999408 2.7264144 2.8911922 3.0324643 3.4018848 3.7962377 0 1.2604735 276.68176 348.75 667.375 382 194.375 78.5 31.625 9.75 1 0 489 164.25 29.5 6.125 0.5 0 0 0 1.0656881 0.020717494 2.1271176 1.5079498 0.30616823 131.5 1.242 blind_2 1.5344638 -78260.484 -403715.53 -38.127609 -9.2709398 9.2709398 -0.51573002 10 0.5 1 5 3.0159414 7.8621507 536 24 -2.2098379 -0.69975466 0.70483375 2.2022376 -2.0018198 -0.49563381 0.93998516 2.4648471 -1.889199 -0.44292352 0.99253076 2.5239081 -0.75286448 -0.42378467 0.054629561 2.1736965 -0.76196837 -0.21868385 0.41021547 2.4290736 -0.42773768 -0.17344132 0.41602409 2.4891346 12 24 40.613178 1.6922158 7 2 0.11111111 12 25 0 2 0.11111111 13 0 10.721244 6.4641018 5.808763 3.4760678 2 289.54498 17 0 0 12 3 0 0 0 2 0 0 18 12.413849 7.7067423 8.0585508 4.932653 0 0.54234898 5.1699252 86 1.8502251 1.0810242 -1.0810242 0.20112625 0.33045098 0.91675162 0.69744569 0.041517325 0.083248377 0.30255431 0.041731052 226.80238 0.91675162 0.64791048 0.041517325 0.083248377 0.35208952 0.041731052 226.80238 160.29166 10.271297 20.595469 87.106194 10.324173 0.21905476 0.37734434 2 1 1 1 12 1 2 2 1 13.432098 5.7600002 3.4844444 12.962727 5.5457377 3.3486061 4.2286992 -5.0085101 1.1252261 -77031 -398888.22 -52.013672 -9.3540697 9.3540697 -0.83525002 33.931553 10.828449 6.9493947 0.71522838 -0.14993399 -0.61382198 0.33510301 3949.1038 3163.4246 602.6153 183.06386 3.6931014 1 0 0 1 15 0 0 0 0 222.5316 2.503756 13.566921 1.1644685 -70704.422 -394283.19 -41.609619 -9.1325798 9.1325798 -0.46226001 5.1447001 36.385113 0 0 0 0 0 10.50182 105.85911 0 133.17622 6.9652801 0 36.385113 0 26.232103 0 105.85911 0 117.44593 460.97083 168.67694 292.29388 418.04593 42.924896 224.84636 389.62775 123.61694 164.78139 0.36591673 0.63408327 0.90688151 0.093118466 0.48776701 0.84523296 260.56848 29.459999 0.93132657 247.39784 310.89523 4.9605365 0.56158322 2.6947563 1.9334728 0.74162579 0.20105821 0.087872818 0.016820192 0 0 889.5 517.5 382.25 326.875 289.25 250 151 85.25 0.70710677 0.86602539 0.5 5.4083271 5.6789083 0.70710677 -2.5551717 -2.4882476 -2.4553993 -4.8904209 -4.4288144 -4.4233308 1.2534205 190.125 171.375 94.625 28.125 10.125 2.125 0 0 0.029758012 0.0068833651 0.45282319 0.46754071 0.54555756 0.64815432 0.77406669 0.93129861 0.78912032 0.59188199 0.3204667 1.1451252 2.9415786 4.4152284 4.4339333 4.4341445 0 0 1.3873858 428.68393 594.75 995.5 446.125 137.375 33.25 11.375 2.25 0 0 805.375 274.75 42.75 5.125 1.25 0.125 0 0 1.2487116 0.12462215 2.8674061 1.3194418 1.0122478 231.875 5.0539999 blind_3 5.0260859 -79683.734 -459108.06 -17.36116 -10.46969 10.46969 -1.76407 6 0.33333334 0.5 4 2.5620375 7.9271979 472 27 -2.6227365 -0.25830409 0.24723257 2.5937724 -2.5324326 -0.0769566 0.32877168 2.6952674 -2.3697913 0.022938034 0.45916986 2.8491266 -0.78687519 -0.41830409 -0.094888814 2.5151281 -0.81299871 -0.15856794 0.015659977 2.6251187 -0.52250743 -0.08476501 0.1767 2.7348049 6 29 51.032978 1.7597579 12 2 0.11764706 6 29 2 3 0.17647059 21 0 9.6293344 6.6547008 4.8058176 3.4047005 1 240.215 17 0 0 10 0 0 0 2 5 0 0 17 13.378315 7.2236147 7.6417532 4.088335 0 0.52255934 5.0874629 86 2.9254909 1.5648938 -1.5648938 0.19629735 0.22624323 0.59571242 0.53661722 0.30775264 0.40428758 0.46338281 0.096534915 146.39522 0.92638105 0.58648491 0.031607728 0.073618926 0.41351506 0.042011198 227.65642 144.12758 7.7675405 18.091713 101.62055 10.324173 0.24132231 0.41687346 7 1 1 0 6 1 1 3 0 15.058824 5.3254437 3.4844444 11.367946 3.9432566 2.5404871 2.6368663 -4.3095198 4.6376119 -79924.922 -453636.19 9.6881399 -10.46175 10.46175 -1.59734 31.811516 15.630484 5.739965 0.25035262 -0.185957 -0.16745089 0.0075250324 2109.082 1085.281 968.66687 55.134033 2.9631023 1 0 0 1 12 0 0 0 0 151.96457 67.862099 13.566921 4.7682705 -72814.883 -447943.88 -57.620411 -10.524 10.524 -1.76764 2.5060999 25.385227 14.171232 0 101.87002 3.185575 0 0 35.286369 0 110.73497 6.01156 14.171232 25.385227 101.87002 8.4290028 5.513495 35.286369 0 99.978043 407.15277 208.03896 199.11382 389.19849 17.954273 251.72714 240.72861 8.9251413 10.998535 0.51096046 0.48903957 0.95590287 0.04409714 0.61826211 0.59124881 235.42368 111.87 0.8490774 245.74812 282.91293 3.0790308 0.19599295 2.7685006 2.2408471 1.7333239 0.7252382 0.23586552 0.039891809 0 0 614.125 346.875 258.25 206.875 162.75 130.75 85 66 6.4031243 6.0207973 2.6925824 1.2247449 7.7620873 8.4409714 -2.4894602 -2.4709997 -2.4593732 -4.3846798 -4.3243017 -4.3040743 1.2297375 210.25 332 281.375 106.125 25.625 5 0 0 0.099225558 0.024169184 0.53486896 0.624578 0.85486221 1.2190779 1.4777695 1.2336357 0.73221767 1.4112885 0.55713838 1.2947568 1.6069847 2.035239 2.253371 2.5699992 0 0 1.3558644 386.65372 524.25 958.5 597 340.875 106.375 25.625 5 0 0 748.25 265 59.5 0.25 0 0 0 0 1.1724954 0.13091214 2.328146 1.804803 0.84236473 204.875 3.0369999 blind_4 1.5669158 -51002.285 -197415.39 -78.59568 -9.2194996 9.2194996 -0.35446 5 0.40000001 0.66666669 3 2.0634208 6.3502398 110 13 -2.1445844 -0.75456935 0.75624031 2.1630716 -1.9350038 -0.52443951 0.95772612 2.4431264 -1.8319637 -0.44927055 1.0457906 2.4797404 -0.75449491 -0.45059833 0.15318793 1.9179049 -0.76651239 -0.1960844 0.37036648 2.1875808 -0.43169242 -0.15900816 0.41621765 2.23088 6 14 25.793194 1.842371 4 0 0 6 14 0 0 0 8 0 6.3169146 3.1547005 3.2358077 1.6547005 1 179.002 10 0 0 6 2 0 0 0 2 0 0 10 7.7236147 3.7236147 4.6090608 2.2996597 0 0.72192812 4.321928 48 2.5427721 0.91088796 -0.91088796 0.23874199 0.39215511 0.765567 0.64277524 0.10065203 0.23443298 0.35722473 0.13378096 118.161 0.765567 0.56337553 0.10065203 0.23443298 0.43662447 0.13378096 118.161 86.95388 15.535081 36.183426 67.390556 20.648346 0.24558452 0.42304456 2 2 1 0 6 1 1 0 0 8.1000004 2.9387755 1.75 8.4487906 3.0808337 1.842157 2.6029317 -2.12956 1.8311347 -50215.789 -195452.42 -87.120071 -9.2275696 9.2275696 -0.67869002 19.191172 5.2128282 3.953562 0.51996356 -0.027779 0.51922101 0 1083.506 685.58124 397.92471 0 2.4602923 2 0 0 2 8 0 0 0 0 116.73741 0 27.133842 1.5997728 -45966.723 -191669.31 -77.835182 -9.0770597 9.0770597 -0.30329999 2.4045999 50.770454 0 0 0 0 0 7.0012131 35.286369 0 88.784142 3.9791601 0 50.770454 0 17.48807 0 35.286369 0 78.297287 314.28506 126.77705 187.50803 234.71117 79.573898 150.7379 222.94704 60.730976 72.209129 0.40338233 0.59661764 0.74680978 0.25319019 0.47962159 0.70937842 160.32588 40.459999 1.0066118 154.34444 177.82625 5.150682 0.18739478 2.9726858 2.2209575 1.2082142 0.53138161 0.27641135 0.10286271 0.0029518311 0 481 269.875 197.25 165.875 144.375 121.5 70.875 38.25 0.5 6.5 6.5192022 0.5 0.5 0.70710677 -2.2246826 -2.2096431 -2.1718006 -5.2276335 -5.0805998 -5.003499 1.1611701 197.5 218.625 148.75 58.25 25.125 7.75 0.375 0 0.13181242 0.046721928 1.3435192 1.2344075 1.2929798 1.4826003 1.7949086 1.9145652 1.6178316 1.341342 0.6644181 1.9362417 3.2115974 3.6871672 3.8648212 4.1416039 5.1578393 0 1.2741265 287.45184 366.25 742.875 406.625 180.5 64.625 26 7.75 0.375 0 545.375 188 31.75 6.375 0.875 0 0 0 1.3137761 0 1.76406 1.5597609 0 136.25 2.5439999 blind_5 0 -50054.641 -193373.28 -52.532959 -9.1217604 9.1217604 -0.61215001 5 0.40000001 0.66666669 3 2.1110144 6.3436699 111 13 -2.1486108 -0.77015454 0.78662002 2.153362 -1.9368856 -0.55703342 0.95441824 2.4374702 -1.8256686 -0.44326228 1.1212996 2.4964168 -0.75991964 -0.46305925 0.17075655 1.9100749 -0.76267135 -0.22607277 0.33633584 2.1951447 -0.43161419 -0.17694315 0.48394999 2.2593091 6 14 25.793194 1.842371 4 0 0 6 14 0 0 0 8 0 7.9770498 3.1547005 4.0658751 1.6547005 1 267.90399 10 0 2 6 0 0 0 0 2 0 0 10 7.7236147 3.7236147 4.6090608 2.2996597 0 0.72192812 4.321928 48 2.5164964 0.84127241 -0.84127241 0.25836897 0.42637119 0.79660255 0.7155596 0.087327167 0.20339747 0.2844404 0.11607031 141.71173 0.79660255 0.7155596 0.087327167 0.20339747 0.2844404 0.11607031 141.71173 127.29459 15.535081 36.183426 50.600571 20.648346 0.26353791 0.45667869 2 2 1 0 6 1 1 0 0 8.1000004 2.9387755 1.75 10.307292 3.8450606 2.3417828 3.9632163 -2.8417599 0.001 -49892.816 -193483.84 -65.501823 -8.9482098 8.9482098 -0.68265003 20.931171 6.9528279 4.453033 0.00068894413 0.00063800003 -0.00026 0 2144.5359 1864.2086 280.32718 0 2.8292873 2 0 0 2 8 0 0 0 0 140.28815 0 27.133842 0.001 -47655.012 -190653.8 -48.23312 -9.1194601 9.1194601 -0.59912997 2.6228001 50.770454 0 0 0 0 6.110209 0 35.286369 0 102.39504 4.5171599 0 50.770454 6.110209 10.486856 0 35.286369 0 91.908188 343.46454 96.520187 246.94437 266.68958 76.774986 106.94437 273.61435 150.42416 166.66998 0.28101936 0.71898061 0.77646899 0.22353102 0.31136945 0.79663056 178.09366 40.459999 1.3139666 177.89516 203.8895 0.30155483 0.44302648 2.9405813 2.3183825 1.1699721 0.30939364 0.13018425 0.028906167 0 0 604.25 344.375 250 207.875 177.625 156.25 99 61.625 0.5 0.5 0.70710677 0.5 10 10.012492 -2.2999368 -2.2880232 -2.2524531 -4.5623021 -4.4669175 -4.4254866 1.1672903 208 207 118.75 30.875 12 2.5 0 0 0.048999999 0.012026458 0.0055264551 0.026304496 0.019698726 0.080481797 0.036890339 0.065447457 0.10006706 0.19532797 0.0078408318 0.032008473 0.10570496 0.030075613 0.3102299 0.44956115 0 0 1.3016952 304.79486 396.75 799 406.75 152.875 36.125 12.25 2.5 0 0 591 199.75 34.125 5.25 0.25 0 0 0 1.6730928 0 1.9353867 1.4585214 0 160.125 2.9560001 blind_6 1.812765 -42661.066 -159461.42 -7.9616499 -9.4429598 9.4429598 -0.37829 4 0.25 0.33333334 3 1.9031855 6.0367746 82 11 -2.136946 -0.66810828 0.679735 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