Title ALogP ALogp2 AMR BCUTw-1l BCUTw-1h BCUTc-1l BCUTc-1h BCUTp-1l BCUTp-1h PPSA-1 PPSA-2 PPSA-3 PNSA-1 PNSA-2 PNSA-3 DPSA-1 DPSA-2 DPSA-3 FPSA-1 FPSA-2 FPSA-3 FNSA-1 FNSA-2 FNSA-3 WPSA-1 WPSA-2 WPSA-3 WNSA-1 WNSA-2 WNSA-3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA fragC Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW apol naAromAtom nAromBond nAtom ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 nB bpol C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 SCH-3 SCH-4 SCH-5 SCH-6 SCH-7 VCH-3 VCH-4 VCH-5 VCH-6 VCH-7 SC-3 SC-4 SC-5 SC-6 VC-3 VC-4 VC-5 VC-6 SP-0 SP-1 SP-2 SP-3 SP-4 SP-5 SP-6 SP-7 VP-0 VP-1 VP-2 VP-3 VP-4 VP-5 VP-6 VP-7 SPC-4 SPC-5 SPC-6 VPC-4 VPC-5 VPC-6 ECCEN GRAV-1 GRAV-2 GRAV-3 GRAVH-1 GRAVH-2 GRAVH-3 GRAV-4 GRAV-5 GRAV-6 nHBDon nHBAcc MolIP khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 nAtomLC nAtomP LOBMAX LOBMIN LipinskiFailures nAtomLAC MDEC-11 MDEC-12 MDEC-13 MDEC-14 MDEC-22 MDEC-23 MDEC-24 MDEC-33 MDEC-34 MDEC-44 MDEO-11 MDEO-12 MDEO-22 MDEN-11 MDEN-12 MDEN-13 MDEN-22 MDEN-23 MDEN-33 MOMI-X MOMI-Y MOMI-Z MOMI-XY MOMI-XZ MOMI-YZ MOMI-R PetitjeanNumber topoShape geomShape nRotB TopoPSA VAdjMat MW WTPT-1 WTPT-2 WTPT-3 WTPT-4 WTPT-5 WPATH WPOL XLogP Zagreb 1752 -1.2575999999999994 1.5815577599999984 62.48650000000001 11.850000000000003 15.994918407507411 0.8499999999999999 1.1502040755705218 4.751060158385075 8.812286924073419 121.3839406515451 127.23292369196179 11.07138015220254 294.7586953572011 -308.96188072839277 -25.6677349483525 -173.37475470565596 436.19480442035456 36.73911510055504 0.29168830623977193 0.3057435424359827 0.026604772484715673 0.7083116937602281 -0.7424422637672224 -0.06168013735514722 50.51303303186318 52.94704425227264 4.607273320792478 122.66166047244464 -128.5722114725332 -10.68143888178123 0.2077742193837475 0.3438313938275944 6.793466356574479 11.955943756646548 348.67355492455664 67.46908108418958 0.837870299156822 0.16212970084317813 1360.01 0.0 0.5880076407865942 11.044878140488406 0.0 0.05054701402923486 1.0 NA NA NA 0.4824206221728355 0.5435679919847405 11.632885781275 6.494472738164013 18.127358519439014 0.4620897394780738 NA NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43.205031999999974 6 6 40 0.05615589707567478 -0.018265643878253076 -0.0116285873306256 -7.783723988251904E-4 0.007917781602962588 16.774469035540946 16.332091977132563 18.66418395426513 16.664183954265127 12.332091977132563 844.8658035435166 878.3711183234192 980.8079799777722 870.2176598701396 662.0811396217066 16 26.236967999999994 0 0 0 5 1 1 8 0 0 0.0 0.0 0.0 0.08333333333333333 0.1422588984322123 0.0 0.0 0.0 0.027777777777777776 0.032064454907958485 0.49279927982674443 0.0 0.0 0.0 0.19238672944775093 0.0 0.0 0.0 11.639981912617825 7.82569850269549 6.035893135840686 4.351354300203617 3.0079098667882733 2.3668249125008303 1.34950733746676 0.7738946593859908 10.413468921750843 6.605634174575719 4.537767523770667 3.0053455255066424 1.9488455233738828 1.3161328981447633 0.7581068982181971 0.4559943193712293 0.8412609923560824 0.9549547848234521 1.2367264082060498 0.3054823934036747 0.3303540498149043 0.346936452419965 317 2352.0257501153756 48.49768809041701 13.298848054667644 3111.6440614584526 55.78211237895579 14.5992306804525 4090.673518160561 63.95837332328396 15.99306146825509 1 0 8.49386825275139 0 0 0 0 0 0 1 0 8 0 0 4 0 0 0 0 2 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 14.0625 9.074074074074074 7.058171745152355 9 7 3.14933372731876 3.0668886719057196 1 9 0.0 2.2654566428275578 0.19245008972987526 0.0 18.606758992909597 7.1425129171553285 0.0 0.33333333333333337 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2509.7840695751 2428.7113330572224 81.07273651787727 1.033380968505559 30.95718952352953 29.95718952352952 4.750173455584355 0.46153846153846156 0.8571428571428571 0.9473534606478827 8 20.23 5.0 220.182715388 31.566228674755216 1.972889292172201 2.5180851903758277 2.5180851903758277 0.0 594.0 16.0 5.785000000000001 68.0