Molecular-Descriptor参考资料说明

SMILES,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,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,SPC-4,SPC-5,SPC-6,VPC-4,VPC-5,VPC-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,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHssNH,nHaaNH,nHsNH3p,nHssNH2p,nHsssNHp,nHtCH,nHdCH2,nHdsCH,nHaaCH,nHCHnX,nHCsats,nHCsatu,nHAvin,nHother,nHmisc,nsLi,nssBe,nssssBem,nsBH2,nssBH,nsssB,nssssBm,nsCH3,ndCH2,nssCH2,ntCH,ndsCH,naaCH,nsssCH,nddC,ntsC,ndssC,naasC,naaaC,nssssC,nsNH3p,nsNH2,nssNH2p,ndNH,nssNH,naaNH,ntN,nsssNHp,ndsN,naaN,nsssN,nddsN,naasN,nssssNp,nsOH,ndO,nssO,naaO,naOm,nsOm,nsF,nsSiH3,nssSiH2,nsssSiH,nssssSi,nsPH2,nssPH,nsssP,ndsssP,nddsP,nsssssP,nsSH,ndS,nssS,naaS,ndssS,nddssS,nssssssS,nSm,nsCl,nsGeH3,nssGeH2,nsssGeH,nssssGe,nsAsH2,nssAsH,nsssAs,ndsssAs,nddsAs,nsssssAs,nsSeH,ndSe,nssSe,naaSe,ndssSe,nssssssSe,nddssSe,nsBr,nsSnH3,nssSnH2,nsssSnH,nssssSn,nsI,nsPbH3,nssPbH2,nsssPbH,nssssPb,SHBd,SwHBd,SHBa,SwHBa,SHBint2,SHBint3,SHBint4,SHBint5,SHBint6,SHBint7,SHBint8,SHBint9,SHBint10,SHsOH,SHdNH,SHsSH,SHsNH2,SHssNH,SHaaNH,SHsNH3p,SHssNH2p,SHsssNHp,SHtCH,SHdCH2,SHdsCH,SHaaCH,SHCHnX,SHCsats,SHCsatu,SHAvin,SHother,SHmisc,SsLi,SssBe,SssssBem,SsBH2,SssBH,SsssB,SssssBm,SsCH3,SdCH2,SssCH2,StCH,SdsCH,SaaCH,SsssCH,SddC,StsC,SdssC,SaasC,SaaaC,SssssC,SsNH3p,SsNH2,SssNH2p,SdNH,SssNH,SaaNH,StN,SsssNHp,SdsN,SaaN,SsssN,SddsN,SaasN,SssssNp,SsOH,SdO,SssO,SaaO,SaOm,SsOm,SsF,SsSiH3,SssSiH2,SsssSiH,SssssSi,SsPH2,SssPH,SsssP,SdsssP,SddsP,SsssssP,SsSH,SdS,SssS,SaaS,SdssS,SddssS,SssssssS,SSm,SsCl,SsGeH3,SssGeH2,SsssGeH,SssssGe,SsAsH2,SssAsH,SsssAs,SdsssAs,SddsAs,SsssssAs,SsSeH,SdSe,SssSe,SaaSe,SdssSe,SssssssSe,SddssSe,SsBr,SsSnH3,SssSnH2,SsssSnH,SssssSn,SsI,SsPbH3,SssPbH2,SsssPbH,SssssPb,minHBd,minwHBd,minHBa,minwHBa,minHBint2,minHBint3,minHBint4,minHBint5,minHBint6,minHBint7,minHBint8,minHBint9,minHBint10,minHsOH,minHdNH,minHsSH,minHsNH2,minHssNH,minHaaNH,minHsNH3p,minHssNH2p,minHsssNHp,minHtCH,minHdCH2,minHdsCH,minHaaCH,minHCHnX,minHCsats,minHCsatu,minHAvin,minHother,minHmisc,minsLi,minssBe,minssssBem,minsBH2,minssBH,minsssB,minssssBm,minsCH3,mindCH2,minssCH2,mintCH,mindsCH,minaaCH,minsssCH,minddC,mintsC,mindssC,minaasC,minaaaC,minssssC,minsNH3p,minsNH2,minssNH2p,mindNH,minssNH,minaaNH,mintN,minsssNHp,mindsN,minaaN,minsssN,minddsN,minaasN,minssssNp,minsOH,mindO,minssO,minaaO,minaOm,minsOm,minsF,minsSiH3,minssSiH2,minsssSiH,minssssSi,minsPH2,minssPH,minsssP,mindsssP,minddsP,minsssssP,minsSH,mindS,minssS,minaaS,mindssS,minddssS,minssssssS,minSm,minsCl,minsGeH3,minssGeH2,minsssGeH,minssssGe,minsAsH2,minssAsH,minsssAs,mindsssAs,minddsAs,minsssssAs,minsSeH,mindSe,minssSe,minaaSe,mindssSe,minssssssSe,minddssSe,minsBr,minsSnH3,minssSnH2,minsssSnH,minssssSn,minsI,minsPbH3,minssPbH2,minsssPbH,minssssPb,maxHBd,maxwHBd,maxHBa,maxwHBa,maxHBint2,maxHBint3,maxHBint4,maxHBint5,maxHBint6,maxHBint7,maxHBint8,maxHBint9,maxHBint10,maxHsOH,maxHdNH,maxHsSH,maxHsNH2,maxHssNH,maxHaaNH,maxHsNH3p,maxHssNH2p,maxHsssNHp,maxHtCH,maxHdCH2,maxHdsCH,maxHaaCH,maxHCHnX,maxHCsats,maxHCsatu,maxHAvin,maxHother,maxHmisc,maxsLi,maxssBe,maxssssBem,maxsBH2,maxssBH,maxsssB,maxssssBm,maxsCH3,maxdCH2,maxssCH2,maxtCH,maxdsCH,maxaaCH,maxsssCH,maxddC,maxtsC,maxdssC,maxaasC,maxaaaC,maxssssC,maxsNH3p,maxsNH2,maxssNH2p,maxdNH,maxssNH,maxaaNH,maxtN,maxsssNHp,maxdsN,maxaaN,maxsssN,maxddsN,maxaasN,maxssssNp,maxsOH,maxdO,maxssO,maxaaO,maxaOm,maxsOm,maxsF,maxsSiH3,maxssSiH2,maxsssSiH,maxssssSi,maxsPH2,maxssPH,maxsssP,maxdsssP,maxddsP,maxsssssP,maxsSH,maxdS,maxssS,maxaaS,maxdssS,maxddssS,maxssssssS,maxSm,maxsCl,maxsGeH3,maxssGeH2,maxsssGeH,maxssssGe,maxsAsH2,maxssAsH,maxsssAs,maxdsssAs,maxddsAs,maxsssssAs,maxsSeH,maxdSe,maxssSe,maxaaSe,maxdssSe,maxssssssSe,maxddssSe,maxsBr,maxsSnH3,maxssSnH2,maxsssSnH,maxssssSn,maxsI,maxsPbH3,maxssPbH2,maxsssPbH,maxssssPb,sumI,hmax,gmax,hmin,gmin,LipoaffinityIndex,MAXDN,MAXDP,DELS,MAXDN2,MAXDP2,DELS2,ETA_Alpha,ETA_AlphaP,ETA_dAlpha_A,ETA_dAlpha_B,ETA_Epsilon_1,ETA_Epsilon_2,ETA_Epsilon_3,ETA_Epsilon_4,ETA_Epsilon_5,ETA_dEpsilon_A,ETA_dEpsilon_B,ETA_dEpsilon_C,ETA_dEpsilon_D,ETA_Psi_1,ETA_dPsi_A,ETA_dPsi_B,ETA_Shape_P,ETA_Shape_Y,ETA_Shape_X,ETA_Beta,ETA_BetaP,ETA_Beta_s,ETA_BetaP_s,ETA_Beta_ns,ETA_BetaP_ns,ETA_dBeta,ETA_dBetaP,ETA_Beta_ns_d,ETA_BetaP_ns_d,ETA_Eta,ETA_EtaP,ETA_Eta_R,ETA_Eta_F,ETA_EtaP_F,ETA_Eta_L,ETA_EtaP_L,ETA_Eta_R_L,ETA_Eta_F_L,ETA_EtaP_F_L,ETA_Eta_B,ETA_EtaP_B,ETA_Eta_B_RC,ETA_EtaP_B_RC,FMF,fragC,nHBAcc,nHBAcc2,nHBAcc3,nHBAcc_Lipinski,nHBDon,nHBDon_Lipinski,HybRatio,Kier1,Kier2,Kier3,nAtomLC,nAtomP,nAtomLAC,MLogP,McGowan_Volume,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,MLFER_A,MLFER_BH,MLFER_BO,MLFER_S,MLFER_E,MLFER_L,PetitjeanNumber,nRing,n3Ring,n4Ring,n5Ring,n6Ring,n7Ring,n8Ring,n9Ring,n10Ring,n11Ring,n12Ring,nG12Ring,nFRing,nF4Ring,nF5Ring,nF6Ring,nF7Ring,nF8Ring,nF9Ring,nF10Ring,nF11Ring,nF12Ring,nFG12Ring,nTRing,nT4Ring,nT5Ring,nT6Ring,nT7Ring,nT8Ring,nT9Ring,nT10Ring,nT11Ring,nT12Ring,nTG12Ring,nRotB,LipinskiFailures,TopoPSA,VABC,VAdjMat,MW,WTPT-1,WTPT-2,WTPT-3,WTPT-4,WTPT-5,WPATH,WPOL,XLogP,Zagreb

Oc1ccc2O[C@H]([C@H](Sc2c1)C3CCCC3)c4ccc(OCCN5CCCCC5)cc4,0,-0.286,0.081796,126.1188,74.170169,12,12,64,31,33,0,26,1,3,1,0,0,0,0,0,0,0.460175178,-0.217040077,-0.126453161,0.16152417,-0.080148206,39.81114045,40.49857609,58.16651441,61.6137968,58.0603352,2469.977567,2930.668527,4109.492845,4128.339568,3792.77976,1,11.85,31.97207255,-0.360525429,0.185436632,5.245434818,13.25485902,35,68,62,56,23,6,0,0,0,12,44.167831,0,0,0,11,1,4,9,1,0,0,0,0.144337567,0.392325677,0.593228835,0,0,0.144337567,0.25589098,0.376498146,1.635755619,0,0.274971652,0,1.103028478,0,0.23031078,0,3.905923822,6.261531566,9.019729143,2.72377084,4.227967483,5.510599035,21.04539483,15.25915283,13.49777911,11.55354392,9.754842379,8.014901641,5.716137611,4.41467245,18.98734593,12.75563446,10.33615112,8.417904282,6.730082481,4.883285025,3.205821375,2.173340752,5.50408,122.6,912,1,0,5,12,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,7,0,14,0,0,7,0,0,0,0,0,0,0,0,0,0,11,0,0,7,3,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.469125572,0,23.7969841,19.41037445,0,0,-0.624548328,3.092949329,0,0,0,0,0,0.469125572,0,0,0,0,0,0,0,0,0,0,0,3.309231212,0,5.805970403,0,0,3.309231212,0,0,0,0,0,0,0,0,0,0,13.64391416,0,0,14.40939388,1.630208776,0,0,0,5.000980568,0,0,0,0,0,0,0,0,0,0,0,0,2.516141566,0,0,0,9.968948075,0,12.64319756,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-1.331303101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.469125572,0,-1.331303101,0.383821162,0,0,-0.624548328,3.092949329,0,0,0,0,0,0.469125572,0,0,0,0,0,0,0,0,0,0,0,0.431259842,0,0.283366999,0,0,0.431259842,0,0,0,0,0,0,0,0,0,0,0.761352757,0,0,1.761323189,0.166449087,0,0,0,0.383821162,0,0,0,0,0,0,0,0,0,0,0,0,2.516141566,0,0,0,9.968948075,0,6.050188101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-1.331303101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.469125572,0,9.968948075,2.222815571,0,0,0,3.092949329,0,0,0,0,0,0.469125572,0,0,0,0,0,0,0,0,0,0,0,0.527677841,0,0.733175653,0,0,0.527677841,0,0,0,0,0,0,0,0,0,0,1.374927078,0,0,2.222815571,0.78999128,0,0,0,1.357237216,0,0,0,0,0,0,0,0,0,0,0,0,2.516141566,0,0,0,9.968948075,0,6.593009455,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,58.48148148,0.733175653,9.968948075,-0.436064913,-1.331303101,11.8309492,1.979451249,3.968948075,21.65893015,1.356919579,3.921540668,21.13830566,15.23332,0.4914,0,0.0086,0.5401,0.7957,0.44588,0.50219,0.78021,0.09422,0.03791,-0.05631,0.01549,0.61757,0.09672,0,0.02188,0.28884,0,32.5,1.04839,19.5,0.62903,13,0.41935,-6.5,-0.20968,1,0.03226,34.52575,1.11373,55.2814,20.75564,0.66954,9.9932,0.32236,15.2591,5.2659,0.16987,0.1549,0.005,0.5849,0.01887,0.46875,3694.05,1,4,4,4,1,1,0.538461538,22.7755102,10.95052083,5.7421875,3,8,2,3.77,3.4104,0,0,0,0,26.17203875,28.27793195,0,9.238227162,0,0,0,0.269679945,0.166666667,0,0,0,0,0,0,0.546,1.801,1.847,2.288,2.529,16.311,0.470588235,5,0,0,1,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,6,0,1,4,0,0,0,1,0,0,0,6,0,67.23,414.7274776,5.95419631,439.2181149,64.77168028,2.089409041,15.4714447,8.858909768,3.406628173,3011,47,4.666,166

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