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Toxicity

Hugging Face

Adult The Toxicity dataset from the UCI ML repository. The dataset includes 171 molecules designed for functional domains of a core clock protein, CRY1, responsible for generating circadian rhythm. Configurations and tasks Configuration Task Description toxicity Binary classification Is the molecule toxic? Usage from datasets import load_dataset dataset = load_dataset("mstz/toxicity")["train"]

descriptionmstz--toxicity.parquet view_list171 rows cloud_downloadmstz/toxicity
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# MATS3v float nHBint10 float MATS3s float MATS3p float nHBDon_Lipinski float minHBint8 float MATS3e float MATS3c float minHBint2 float MATS3m float minHBint6 float minHBint7 float minHBint4 float MATS3i float VR3_Dt float SpMax8_Bhi float SdsN float SpMax8_Bhm float SpMax8_Bhe float ECCEN float MDEC-14 float SpMax8_Bhs float SpMax8_Bhp float SpMax8_Bhv float MDEC-11 float MDEC-12 float MDEC-13 float VR2_Dt float BIC5 float ATS7s float ATS7p float ATS7v float ATS7i float ATS7m float ATS7e float mintN float nHsNH2 float khs.sssCH float minHBint3 float maxdssC float nT6Ring float minHBint5 float nF8Ring float minssCH2 float SpMax_DzZ float ETA_EtaP float nHsOH float SpMin1_Bhe float maxHother float nHBAcc_Lipinski float StN float khs.aaS float khs.aaO float khs.aaN float Sare float SHAvin float SpMax3_Bhv float SpMax3_Bhp float SpMax3_Bhs float SpMax3_Bhe float SpMin6_Bhi float SpMax3_Bhm float SpMax3_Bhi float ETA_EtaP_F_L float mindCH2 float AATSC2e float AATSC2c float AATSC2m float AATSC2i float nsBr float AATS5p float AATSC2v float AATSC2p float AATSC2s float VABC float maxdNH float khs.ddsN float RotBtFrac float ATS4e float ATS4m float nFRing float ATS4i float EE_DzZ float ATS4s float ATS4p float ETA_Alpha float khs.sssN float EE_Dzi float MAXDN float EE_Dzm float EE_Dze float EE_Dzs float EE_Dzp float EE_Dzv float ATS8e float maxsOH float minssssNp float maxsOm float MDEC-23 float MDEC-22 float MDEC-24 float nFG12HeteroRing float ATS8s float ATS8v float SP-6 float SP-7 float SHsNH2 float SP-5 float SP-2 float SP-3 float SP-0 float SP-1 float minHsOH float ATSC8v float MATS2v float ATSC8s float MATS2p float MATS2s float ATSC8p float MATS2e float ATSC8e float ATSC8c float MATS2c float MATS2m float topoDiameter float ATSC8m float MATS2i float ATSC8i float ntN float khs.ssCH2 float SpAD_Dt float ETA_Eta_R_L float SHdsCH float SaasN float SC-4 float SaasC float minaaCH float AATSC3c float AATSC3e float AATSC3i float AATSC3m float AATSC3s float AATSC3p float AATSC3v float SpMax2_Bhp float nF8HeteroRing float AATS8e float AATS8i float AATS8m float AATS8s float AATS8p float AATS8v float VE3_Dt float XLogP float SpMax2_Bhi float maxssCH2 float minaaS float SpMax4_Bhv float SpMax4_Bhs float SpMax4_Bhp float SpMax4_Bhm float minHaaNH float SpMax4_Bhi float minaaN float SpMax4_Bhe float StsC float SssCH2 float maxHdNH float MATS1p float R_TpiPCTPC float MATS1s float MATS1v float JGI10 float MATS1c float MATS1e float VR2_DzZ float MATS1i float MATS1m float MDEC-34 float MDEC-33 float VR2_Dze float VR2_Dzm float VR2_Dzs float VR2_Dzp float khs.ssssC float nTG12Ring float khs.ssssN float ATS5e float gmin float VR2_D float ATS5m float ATS5p float ATS5s float ATS5v float AATSC5p float TpiPC float maxsCH3 float SdS float khs.ssO float ETA_Eta_F_L float khs.ssS float SdO float VE2_Dt float maxHtCH float SpMax_Dze float SpMax_Dzm float SpMax_Dzi float ETA_dEpsilon_B float SpMax_Dzv float ETA_dEpsilon_A float SpMax_Dzs float ETA_dEpsilon_D float SpMax_Dzp float SsNH2 float StCH float SsCH3 float CIC5 float CIC4 float CIC1 float CIC0 float CIC3 float CIC2 float nF10HeteroRing float maxssO float WPOL float n5HeteroRing float maxHAvin float fragC float ETA_Eta_B_RC float AATS7m float SpDiam_Dt float SdssC float ETA_Epsilon_3 float AATS7i float AATS7e float nT9Ring float minsCl float AATS7v float AATS7s float AATS7p float nHdCH2 float ETA_Epsilon_5 float ETA_Epsilon_4 float SsssCH float maxHsOH float GATS1v float maxaaaC float GATS1s float minsNH2 float BIC4 float SpMin7_Bhs float SpMin7_Bhp float SpMin7_Bhv float nHtCH float GATS1e float mintsC float GATS1c float SpMin7_Bhm float GATS1m float SpMin7_Bhe float GATS1i float maxtsC float minHAvin float MDEC-44 float AATS2v float SPC-6 float SPC-4 float SPC-5 float SpAD_D float MATS6c float ETA_BetaP_s float minaasC float minaasN float minssNH float nT7HeteroRing float RotBFrac float nF10Ring float ETA_BetaP_ns float nH float nL float nN float nO float nA float nC float nF float nX float nQ float nS float nV float ATS1m float SdNH float mindsN float SHCsats float SHCsatu float CrippenMR float GATS1p float SRW10 float ETA_dPsi_A float AATS6m float AATS6i float AATS6e float minsBr float nF9HeteroRing float SpMin7_Bhi float AATS6v float AATS6p float AATS6s float naAromAtom float nBase float minHBint10 float SpDiam_DzZ float SaaNH float nssssC float khs.dNH float maxaaN float maxaaO float SpDiam_Dzv float SpDiam_Dzs float SpDiam_Dzp float SpDiam_Dze float SpDiam_Dzm float GATS6i float SpDiam_Dzi float Mi float Mv float Mp float GGI10 float nBr float bpol float MW float GATS6v float MATS7s float MATS7p float C1SP1 float MATS7v float MATS7i float MATS7m float MATS7c float GATS6s float MATS7e float maxtN float SpMin8_Bhe float SpMin8_Bhi float SpMin8_Bhm float SpMin8_Bhp float SpMin8_Bhs float SpMin8_Bhv float maxHCsatu float maxHCsats float ATSC3v float ATSC3s float ATSC3p float minHdCH2 float ATSC3e float ATSC3c float maxssNH float ATSC3m float ATSC3i float minHCsatu float minHCsats float SpMax7_Bhe float SpMax7_Bhi float SpMax7_Bhm float ETA_BetaP_ns_d float SpMax7_Bhp float SpMax7_Bhs float SpMax7_Bhv float SdsCH float minssO float minssS float SpMin3_Bhe float SpMin3_Bhm float SpMin3_Bhi float SpMin3_Bhv float nT8Ring float SpMin3_Bhs float SpMin3_Bhp float TPC float khs.tCH float VP-5 float VP-4 float VP-7 float VP-6 float VP-1 float VP-0 float VP-3 float VP-2 float MIC5 float MIC4 float MIC3 float MIC2 float MIC1 float MIC0 float ATSC5p float piPC10 float ATSC5s float minsOm float nT10HeteroRing float nHBa float nHBd float SddssS float nCl float minsOH float SHaaCH float nHBDon float nF11HeteroRing float AATS5i float AATS5m float SpMin6_Bhs float SpMin6_Bhp float SpMin6_Bhv float AATS5e float ETA_dBeta float khs.sCH3 float ALogP float SpMin6_Bhm float BCUTp-1l float AATS5s float BCUTp-1h float AATS5v float SpMin6_Bhe float ATS8i float ATS8m float BCUTw-1h float BCUTw-1l float nBondsS3 float nBondsS2 float ATS8p float GATS3p float GATS3s float GATS3v float GATS3c float GATS3e float SC-5 float GATS3i float SC-6 float GATS3m float SC-3 float minsCH3 float SssssC float nAtomLC float nT12HeteroRing float minHaaCH float MLFER_BH float MLFER_BO float SaaaC float mindsCH float nddssS float maxaasC float maxsssN float MATS6p float MATS6s float MATS6v float MATS6i float MATS6m float MATS6e float ETA_Beta_ns_d float hmax float ETA_Beta_s float nHaaCH float khs.aaaC float khs.sNH2 float ETA_AlphaP float nAromBond float ATSC2v float ATSC2p float ATSC2s float ATS4v float ATSC2e float ATSC2c float ATSC2m float ATSC2i float AATS4v float AATS4s float AATS4p float AATS4e float ETA_BetaP float AATS4m float khs.sOH float AATS4i float SHsOH float SpMax_D float MDEN-13 float MDEN-12 float MDEN-11 float ntsC float ATS3m float PetitjeanNumber float khs.aasN float khs.aasC float MWC10 float MPC7 float TWC float topoRadius float WPATH float nG float ndsN float MAXDP float naaaC float SM1_DzZ float SpAbs_DzZ float SpAbs_Dze float khs.aaNH float SpAbs_Dzm float SM1_Dzv float SpAbs_Dzi float SM1_Dzp float SM1_Dzs float SM1_Dzm float SpAbs_Dzv float SM1_Dzi float SpAbs_Dzp float SpAbs_Dzs float SM1_Dze float maxaaCH float maxdO float nF11Ring float GATS2v float GATS2s float ETA_Beta float GATS2m float GATS2i float maxdS float GATS2e float GATS2c float nHaaNH float ATSC1p float ATSC1s float ATSC1v float ATSC1c float ATSC1e float ATSC1i float ATSC1m float MWC9 float MWC8 float MWC5 float MWC4 float MWC7 float MWC6 float ndssC float MWC2 float MAXDN2 float MATS5e float SpMin2_Bhe float MATS5c float MATS5m float SpMin2_Bhm float MATS5i float SpMin2_Bhi float SpMin2_Bhv float MATS5v float MATS5p float SpMin2_Bhs float SpMin2_Bhp float VE1_Dzi float Mare float BCUTc-1l float BCUTc-1h float SssNH float MPC9 float VE1_Dzp float naaN float naaO float naaS float SsBr float SHBd float TSRW float SHBa float khs.ssNH float nT9HeteroRing float SpMax6_Bhp float SpMax6_Bhs float SpMAD_Dzv float SpMax6_Bhv float SpMax6_Bhe float SpMAD_Dze float SpMax6_Bhi float SpMAD_Dzi float SpMax6_Bhm float SpMAD_Dzm float SpMAD_DzZ float AATSC8s float AATSC8p float AATSC8v float minHssNH float AATSC8c float AATSC8e float AATSC8i float AATSC8m float AATS3s float AATS3p float AATS3v float SpMin5_Bhv float SpMin5_Bhp float SpMin5_Bhs float SpMin5_Bhm float SpMin5_Bhi float AATS3e float SpMin5_Bhe float AATS3i float SpMAD_Dzs float AATS3m float n7Ring float maxdCH2 float MLFER_L float GATS5s float GATS5p float GATS5v float MLFER_A float GATS5i float GATS5m float IC3 float IC2 float IC1 float IC0 float khs.tN float IC5 float IC4 float ETA_Eta_R float ETA_Eta_L float SHdCH2 float ETA_Eta_B float ETA_Eta_F float SaaCH float nAcid float maxsssCH float SsCl float nF6Ring float maxsF float MATS4c float MATS4e float MATS4i float SP-4 float MATS4m float MATS4s float MATS4p float MATS4v float minHdNH float VC-6 float SsssN float minaaaC float minwHBa float nT6HeteroRing float khs.dssC float AATSC0m float EE_Dt float minsF float ATSC0v float ATSC0s float ATSC0p float ATSC0m float ATSC0i float ATSC0e float ATSC0c float VE2_D float SpMAD_D float nHBint2 float nHBint3 float ETA_Epsilon_1 float nHBint6 float nHBint7 float nHBint4 float nHBint5 float nHBint8 float nHBint9 float nBondsS float AATS2p float AATS2s float nBondsT float AATS2e float nBondsD float AATS2i float AATS2m float nBondsM float nBonds2 float MDEN-33 float Sp float Sv float Si float FMF float nRotB float n7HeteroRing float minssssC float SwHBa float Zagreb float SRW6 float SRW7 float SRW4 float SRW5 float SRW2 float khs.sCl float SRW8 float SRW9 float maxHsNH2 float SCH-5 float SCH-6 float SCH-7 float khs.sF float nF9Ring float ATS6p float maxaasN float MAXDP2 float minHtCH float nsNH2 float nFG12Ring float VE1_DzZ float VE1_Dze float GATS4p float GATS4s float VE1_Dzm float GATS4v float GATS4i float VE1_Dzs float GATS4m float ndsCH float VE1_Dzv float GATS4c float GATS4e float ETA_Beta_ns float McGowan_Volume float n5Ring float ETA_dAlpha_B float ATSC7s float ATSC7p float ETA_dAlpha_A float ATSC7v float ATSC7i float ATSC7m float ATSC7c float VC-4 float VC-5 float VC-3 float ATSC7e float maxssssNp float JGI2 float JGI3 float JGI1 float JGI6 float JGI7 float JGI4 float JGI5 float JGI8 float JGI9 float SpAD_DzZ float SpAD_Dze float SpAD_Dzm float SpAD_Dzi float SpAD_Dzv float SpAD_Dzp float SpAD_Dzs float nsssCH float nBonds float LipinskiFailures float SpDiam_D float minHdsCH float SssO float SssS float C2SP3 float C2SP2 float C2SP1 float GATS2p float ETA_Shape_X float ETA_Shape_Y float ETA_Shape_P float naaNH float khs.dCH2 float AVP-5 float AVP-4 float AVP-7 float AVP-1 float AVP-0 float AVP-2 float AATS1v float AATS1p float AATS1s float AATS1m float MDEN-22 float AATS1i float AATS1e float maxaaNH float maxHaaNH float nT8HeteroRing float GATS7c float GATS7m float GATS7v float GATS7p float GATS7s float SsOm float SsOH float AATSC4v float maxHBd float AATSC4s float khs.sBr float maxHBa float khs.dsN float SHssNH float AATSC4e float AATSC4c float AATSC4m float AATSC4i float SHBint10 float ATS2v float ATS2p float ATS2s float CrippenLogP float ATS2i float JGT float MPC10 float ndNH float VAdjMat float khs.ddssS float nT7Ring float khs.dsCH float ATSC6p float ATSC6s float ATSC6v float ATSC6i float ATSC6m float ATSC6c float ATSC6e float SpMin1_Bhi float SpMin1_Bhm float SpMin1_Bhp float SpMin1_Bhs float nT11HeteroRing float SpMin1_Bhv float SHother float AATS0s float SpMin4_Bhv float AATS0p float SpMin4_Bhp float AATS0v float SpMin4_Bhs float SpMin4_Bhm float AATS0i float SpMin4_Bhi float AATS0m float minsssCH float SpMin4_Bhe float nAtomLAC float AATS0e float nsCH3 float MWC3 float ATSC5v float MLFER_S float ETA_dBetaP float AATSC4p float nRotBt float nsOm float SHaaNH float nsOH float AATSC5v float AATSC5s float nssssNp float AATSC5e float naasN float AATSC5c float AATSC5m float nsssN float SpMax_Dt float AATSC5i float naasC float VR3_D float VR1_D float VR1_Dt float ETA_Epsilon_2 float MLogP float nHBAcc2 float nHBAcc3 float AMR float AMW float GATS6c float sumI float GATS6e float gmax float maxHssNH float MATS5s float maxsNH2 float GATS6m float maxHBint8 float maxHBint9 float GATS6p float C1SP2 float C1SP3 float khs.tsC float maxHBint2 float maxHBint3 float maxHBint4 float maxHBint5 float maxHBint6 float maxHBint7 float AVP-6 float nHdNH float ATSC5e float C4SP3 float AVP-3 float ATSC5c float ATSC5m float nHother float ATSC5i float VCH-5 float VCH-7 float VCH-6 float Mse float nsF float DELS2 float MATS8m float ATS3v float ATS3s float ATS3p float ATS3e float MATS8i float Kier2 float Kier3 float Kier1 float HybRatio float ATS3i float MDEN-23 float SHBint9 float SHBint8 float SHBint3 float SHBint2 float SHBint7 float SHBint6 float SHBint5 float SHBint4 float DELS float minHsNH2 float nHeteroRing float GATS7e float ETA_Psi_1 float mindssC float nwHBa float maxHBint10 float mindNH float GATS7i float nHssNH float nAtom float Spe float khs.dS float khs.dO float maxwHBa float AATSC6p float AATSC6s float AATSC6v float AATSC6c float AATSC6e float AATSC6i float AATSC6m float SssssNp float AATSC7c float nssCH2 float ASP-2 float ASP-3 float ASP-0 float ASP-1 float ASP-6 float ASP-7 float ASP-4 float ASP-5 float ATS0s float MATS8v float ATS0p float MATS8s float ATS0v float MATS8p float MATS8e float MATS8c float ATS0e float ATS0i float ATS0m float GGI9 float GGI8 float GGI1 float GGI3 float GGI2 float GGI5 float GGI4 float GGI7 float GGI6 float nTRing float nT10Ring float TIC0 float TIC1 float TIC2 float TIC3 float TIC4 float TIC5 float maxsCl float ntCH float khs.aaCH float ZMIC4 float ZMIC5 float ZMIC0 float ZMIC1 float ZMIC2 float ZMIC3 float minHother float ATSC4c float ATSC4e float ATSC4i float ATSC4m float ATSC4s float ATSC4p float ATSC4v float SpMax1_Bhs float SpMax1_Bhp float SpMax1_Bhv float hmin float SpMax1_Bhe float SpMax1_Bhi float SpMax1_Bhm float MPC6 float nAtomP float MPC4 float MPC5 float MPC2 float VR3_Dzv float VR3_Dzs float MPC8 float VR3_Dzp float VR3_Dzm float SpMAD_Dzp float VR3_Dzi float VR3_Dze float SsF float minaaO float VR3_DzZ float mintCH float Sse float C3SP2 float VR1_DzZ float VR1_Dzp float VR1_Dzs float SdCH2 float SHtCH float VR1_Dzi float VR1_Dzm float VR1_Dze float maxdsN float AATSC7v float AATSC7s float AATSC7p float AATSC7m float AATSC7i float nHdsCH float AATSC7e float BIC2 float BIC3 float BIC0 float BIC1 float SIC5 float SIC4 float SIC1 float SIC0 float SIC3 float SIC2 float naaCH float minHBd float minHBa float AATSC1p float nssO float AATSC0i float ALogp2 float nssS float AATSC1i float SaaS float SaaO float SaaN float maxsBr float GATS8m float SpMax2_Bhv float GATS8i float SpMax2_Bhs float GATS8e float GATS8c float SpMax2_Bhe float SpMax2_Bhm float GATS8v float GATS8p float GATS8s float piPC3 float piPC2 float piPC1 float piPC7 float piPC6 float piPC5 float piPC4 float piPC9 float piPC8 float maxHdsCH float nT11Ring float ATS1v float ATS1p float ATS1s float ATS1i float SpMAD_Dt float ATS1e float VR2_Dzi float n6HeteroRing float MPC3 float ATS2e float VR2_Dzv float minHBint9 float VE2_Dzs float VE2_Dzp float VE2_Dzv float ATS2m float VE2_Dzi float VE2_Dzm float maxtCH float minaaNH float VE2_Dze float VE2_DzZ float nHAvin float meanI float nHCsatu float nHCsats float apol float ATS5i float nF12Ring float mindS float mindO float MolIP float maxdsCH float ndCH2 float TopoPSA float ETA_EtaP_B_RC float MDEO-11 float MDEO-12 float AATSC0s float SpMax5_Bhv float AATSC0p float SpMax5_Bhs float AATSC0v float SpMax5_Bhp float SpMax5_Bhm float SpMax5_Bhi float AATSC0c float SpMax5_Bhe float AATSC0e float EE_D float VE3_DzZ float C3SP3 float VE3_Dzv float minddssS float ATS6s float VE3_Dzs float VE3_Dzp float ATS6v float ATS6i float VE3_Dzm float ATS6m float VE3_Dzi float VE3_Dze float ATS6e float nTG12HeteroRing float VPC-6 float VPC-5 float VPC-4 float MLFER_E float nBondsD2 float nT12Ring float Mpe float maxHdCH2 float nT5HeteroRing float nHeavyAtom float nRing float GATS5c float nF12HeteroRing float GATS5e float VR1_Dzv float minsssN float topoShape float ndO float ndS float nssNH float VE1_Dt float maxHaaCH float nHBAcc float VE3_D float nsCl float VE1_D float AATSC1s float AATSC1v float AATSC1m float AATSC1c float AATSC1e float LipoaffinityIndex float n6Ring float ETA_Eta float WTPT-1 float WTPT-2 float WTPT-3 float WTPT-4 float WTPT-5 float ETA_EtaP_L float ETA_EtaP_F float ETA_EtaP_B float nT5Ring float SHdNH float ETA_dEpsilon_C float MDEO-22 float is_toxic integer
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400
11 -0.01540-0.0963-0.076700-0.2025-0.35630-0.0337000-0.081353.683.09702.9573.026116403.6512.8912.8740.05563.0073.7685.406e+040.8744439.9168.32.388e+041.796e+047838914.2000004000195.60.743101.8860.69669000255.7503.7213.7164.5013.8121.2793.7683.8450.300600.01740.00495.611-0.018801.5382.107-0.0010.0728420.9000.142910261.151e+0421.974e+04195.6649.2187.817.2721932.167195.7195.9199.1294.1253.3760.600032.2710.9300356.32.052e+047.7835.719010.8616.914.9725.8417.810-804.90.0469-16.19-0.00440.0323-4.2910.1865-1.2520.01380.29580.176518-470-0.0118-27.9700981.317.810003.3371.481-0.0059-0.0189-0.1293-1.073-0.2167-0.0169-0.68963.88607.841153.973.543.6741.466211.6-133.90.1824.005003.7034.5013.7023.73703.8144.2943.783000-0.06946.881-0.061-0.01450.0071-0.5507-0.037921.51-0.20290.051018.6821.6321.5326.1914.01000956.1-0.50045.406e+041.021e+04181.4529.12.727e+040.01999.4431.7770111.12051.9300195.9195.71930.1051253.30.2213199.10294.1003.5540.31840.42752.4284.1690.60931.71905.9216820432.11.11767.57681.8-1.9250.4465154.87.88120205.93.7921.45100.84690.5628000.821300.537400.85691.0811.2471.28400.648501.441.2860.59571.0471.228000272.518.927.11512.94523.40.04740.67570.18970000.095200.8243180450280000068040000136.10.961910.750.163281.07152.57.864021.048227.21.5574.1412400303.10004.2940392.5308.2460.2303.4303.10.9684300.97.4720.71790.73130.263032.03490.11.029-0.2415-0.02790-0.14560.002-0.27240.04871.046-0.171101.0410.97581.2821.241.0761.28300-84.14-26.44-2.0590-2.3-0.72480-130.9-15.78003.043.112.9740.01352.9083.8552.89205.92101.8071.9011.7721.93301.7841.942183302.9414.4261.0281.69411.4219.766.1578.68350.448.447.1341.9433.3515.362.3458.335-32.200700007.47300155.486.571.2651.5421.4988.1025.521.0591.4365.4664.48410.29231.11.2991.493e+0471341611.891432142.20.98960.99120.87641.5891.250.79311.12900.90822.8551.7770000.54661.7441.6860000.68011.037-0.043-0.0197-0.0486-0.0354-0.03150.03630.50.70232512000.466724208.6-0.09587.2052.861e+041.7190.4883555.5-1.857227.15.1531.498.1441.591.350156.70261.700001.173e+040.501012.72224160.294684006.06701.821389.8390.30389.9-3.272384.9-7.4844.141.816510.31.767596.53971.8041.77713.0700.80950.557455.50.59631.06100.56240.63020-0.9174-8.244-39.04-0.5509-0.2118-19.3897.2211.7810.868.0827.1719.9299.01145.3522.167-0.04471.8080.0158-0.09561.9010.17791.7961.9330.02370.09031.8191.9420.00741.014-0.310.250602940.01112000011.0159.92023.1343.87413.743.1553.29910.593.32810.443.24910.5810.58-0.167-0.0442-8.29800.0001-0.0129-0.2883-4.8454.1681.611247.41.51.5431.2661.4361.2828.0751.30215410.7996.160022.991.3960.87460.89190.0030.80021.0545.1724.0633.3531.61305.4635.35476.166.68900.601548.6619.36000000.12470.0775-0.044913.530.02710.2019-0.0546-0.0314002.0740-0.50042431.79490.702470123.812.11174887.525.1220.917014.15000.6679000000441.7983.82807.93416149.5106.628600.140.2239.484110.563640020.772107.3915.6385.823.0454.44309.0487.90100.12830.81491.54602180.606.0670000.00490.00480.99381.0170.00490.92941.0670.00620.933800.00861.111.1330.53.40720.0333-63.04-0.71180-758.20.3784-10040.094100.16891.093-1.84900.07050.0750.17860.02010.01350.040.02670.01130.0068391.3391.8391.5386.3508.3592.5399.30420403.505.921001600.911500.45170.1351000.01790.03460.00460.2720.5340.1378301.71.9833.694113.40.0714143.57.8680000.85851.2851.1561.0471.45800-1.41100.4544013.07000.00720.00210.8624-0.071402.698e+041783795.8741.48e+040.481333406.21000-1.099-5.135-253.3-6.538-116.10.09160.39181.881.9481.9691.88701.9627.4736.3121.8671.7121.864263.11.7841.872157.31.772111.301.80607.99326.248125.33.6180.1487-0.01260001.062-0.27290-0.004200.0003-3.0392490.70.28321053.682e+0620002950.84693.5597144.58.9110.988692.830.92313.070-0.121200.975001.046200000000.00910-0.49100.06840.0311-358.61233.410.05590.32920.22931.024057.87-0.15243.018e+04508.6196.6985.2-0.181211.115.13827.180.07141.879e+040.81650000000057.87041.2580.5511-0.500426000.910205555.04041.777-0.0095-0.0443-2.1840.00080.0034-0.0564-1.00100.000800.26830.16630.69850.42410.04180.02550.10570.0662347.1-0.184894.15-0.07421.447e+04-0.2009-0.13870.0086439.6865161220.2450.45057.55.0974.4441.5492.5610.59211.0838088.7184.4223.4284.5294.5300.5001233.0829.37113.176.7551.3336.730.54660.26210.9088-8.994108.757.26-1.515-177.84.6853.933.943-0.19514.0284.044.009186351281646323.6625.4427123.1324.7216.0124.1324.730024.71056.34796518.4968.900680796.5800.20-6.537-0.5435-0.0061-8.6580.00330-0.01590.65020.82780.25810.53670.94490.92610.580.2790.89460.70271201.037-0.015311.5911.1210-0.3229008.58701.1273.8991.1234.6831.1010.91313.9873.971.181.1980.93785.3384.7184.0777.1656.7526.4925.9537.9567.597001.81e+04119221.7861026.52472.118.38290785.416.1900.00020.00030.00021.055e+040.00020.0001000.00010.000102.5090069.691.834e+040012.9000109.80.03020.76530.73032.2513.2770.22023.87444.93.2423.4123.4470.01673.440.0931261.7-19.670-17.590480.3-18.83-16.642.636e+041.769e+04-19.689404-18.15-19.74912.203.4943.0172.1434.624401.001023761.09101.27598.91.037140000.69668-135.100-0.1374-0.65071.62-0.0092-0.00358.262427.4976.852.07726.6913.613.090.18081.3150.016320-0.116200
12 -0.013300.0146-0.0652000.046-0.11500.0639000-0.130423.673.12702.9963.068109003.0462.922.92602.2833.06311.080.8942483.6248.63.494e+042.67e+041.166e+041288001006000170.10.766402.0710.78228000559.4803.8383.8273.9633.9471.4313.9183.9850.313300.00990.00051.578-0.014301.614-0.9682-0.00750.0133410.5000.08711981.303e+0472.405e+04170.1466.9244.618.630166.61.573170.1170.3196.9212.1197114800040.3920.6903414.13.163e+0410.098.509013.517.616.2325.9219.260-603.2-0.0206-7.297-0.03480.0335-2.1460.2181-0.9214-0.03030.04750.051716-578-0.0083-8.300136719.2601.84107.3131.664-0.00110.0021-0.22441.9490.0058-0.0141-0.62413.97807.553155.464.932.7241.515208.1-7.3453.3574.108003.7033.8673.693.75803.8454.4363.806000-0.043915.52-0.0359-0.00150.0052-0.40210.110816.63-0.0630.0853022.4816.616.6518.7718.520301226-0.240113.331.387e+04251.7498.83.713e+04-0.010910.772.0090112.22000.00390170.3170.1166.60.10411970.168196.90212.1002.0090.14590.17922.4844.4250.57111.39316.5177420634.10.842969.84870.800.4515159.97.71220209.22.8961.48900.79150.5154-0.240100.79381.1380.780700.8891.2961.5321.50800.738401.3681.4010.63111.2911.086000273.519.816.49112.34487.40.1910.67950.48411.841000.065220.9231210710310000073780000153.70.901610.90.110683.65158.87.897021.231228.81.5763.23936002450005.0740282.9288.5303.9245.22451.002239.87.4850.71180.74130.2408032.79507.20.9575-0.11990.04320-0.0060.1291-0.1189-0.12241.18-0.174901.2361.1941.3441.3831.2291.38700-87.370.814-1.9700.2918-0.15810272.9-31.41003.2543.33.19403.123.3373.12806.51701.8821.9661.8511.99301.8932.001307504.0455.5371.6392.42712.7220.937.2699.56749.4249.3848.6243.8534.0213.08-1.7049.9363.6301200009.33200155.788.881.4911.5931.6037.8599.511.5021.6136.5213.19812.942381.4692.362e+04986915.9911.85627230.20.99620.9290.91561.1730.99490.73781.13200.82632.2492.0090000.48892.5522.3752.925001.0030-0.054-0.0057-0.10410.1046-0.1350.025201.02126.517600.477840-107.5-0.83421.483.571e+041.0960.0518175.1-1.588233.43.0521.5997.8271.60385.160157.20243.700001.231e+040.52612.93364167.484573003.01731.25340.9341.10340.9-2.634333.9-4.712.1911.247397.51.75434.4404.31.232.096000.84870.833862.50.74761.04600.78150.98360-0.635-0.9593-4.852-0.26470.336-7.255174.211.9811.038.2057.27310.099.14605.4341.573-0.09151.954-0.08910.03172.01-0.20871.9312.068-0.0134-0.05062.0142.0910.05120.9913-0.27670.182906040.0865000011.138.358023.3653.49410.163.3613.4448.7693.4818.5923.3848.7648.763-0.048-0.0141-3.9680-0.0002-0.0061-0.0546-3.8022.9671.688245.41.6391.6421.521.6221.4647.7161.5152.310.3987.950021.671.1030.95770.8830.0031.2550.89755.3364.5143.4231.48205.7615.72880.927.0400.154951.0333.77000000.0566-0.0169-0.000215.10.0121-0.01080.02590.0260000.68920.48413030.49682.20282623.9112.961829103.22.7160.58950.003512.5000.6194000000501.8513.207.79817149.5100.440670.166744.4842.71449.10.6333300442287.485.4765.93.0454.53309.1617.65300.17480.86041.32702256.91.8413.0170030.05910.05870.88481.1110.05890.85911.0630.00730.930500.02681.2021.32363.63420.0222-7.9751.5580-47.3137.09-605.6-0.200800.23231.026-1.32200.05880.0420.10870.01510.01060.03620.02170.00690.0059341.8342341.8335.1396.1431.9405.11460349.106.517001600.912800.39180.0268000.01860.03620.00450.27660.53670.1407299.42.0033.315110.12.051457.7820001.2781.1210.95560.90481.234001.2260-0.004306.51700-0.00080.00060.3685-0.000303.036e+04205.4355.28.5691.659e+040.321573206.285000-1.901-0.3713-799.129.32-670.70.30590.18582.0572.1312.1162.102.1229.3323.2231.8551.7481.866261.71.6771.7811581.664102-0.24011.70407.6616.344-98.164.1780.24360.00564000-0.62920.02330-0.00411-0.00090.96680682.2-0.359924.39520432.10.79153.9966161.18.4531.14779.831.3546.51700.058401.072000.93546100000000.0090-0.645900.0713-0.1365150.817-560.04740.29850.23531.005025.05-0.12473.436e+04415.4236.31080-0.031711.254.73426.610.06452.132e+043.0470000000025.05051.3090.6037029000.924106058.81002.096-0.0117-0.0023-4.9030.00190.00110.1799-4.1150-0.001200.25880.15910.66470.41870.03740.02340.09870.0622193.4-0.0843104.9-0.12051.57e+04-0.0654-0.1339-0.0203459.6947861230.31780.399653.11141.7822.7880.72411.19115288.94205.4270.8320.1343.7345.7001727.3927.25121.275.1444.9130.090.48890.0851-0.1168-0.047656.38-0.65570.8565187.64.2184.0734.081-0.30444.184.2194.168270311532176827.4725.7248025.6725.2611.0724.8825.250025.25060.36648.4722.4732.200589.4649.3647.50-0.2833-0.04780.0093-3.6260.22210-0.00790.70060.82820.23010.53120.97530.96970.57940.2510.90330.76421701.841-0.009511.722.2560-0.10830023.9601.1113.9910.98564.0821.0450.98214.0764.0541.0911.0691.0955.6834.9424.2058.2287.67.0886.429.3998.841002.006e+04134.2222.1971235.06521.415.113102865.629.3800.00020.00220.00071.115e+040.00130.0015000.00150.001502.0470077.062.429e+0400000082.50.0216000.39843.5710.2163.71147.093.5633.6153.7050.00983.670.0453243.7-11.031-14.120528-19.19-9.573.729e+042.588e+04-11.041.363e+04-11.59-11.05128734.9513.7822.4424.862000.9802023981.40901.5041146010000.15210.78227-7.73600.1376-0.0143-0.07242.601-0.0040.00513.3629.8983.362.13726.253.254230.18051.3080.00420-0.063900

Interesting queries to try

Columns

  • MATS3v numeric
  • nHBint10 numeric
  • MATS3s numeric
  • MATS3p numeric
  • nHBDon_Lipinski numeric
  • minHBint8 numeric
  • MATS3e numeric
  • MATS3c numeric
  • minHBint2 numeric
  • MATS3m numeric
  • minHBint6 numeric
  • minHBint7 numeric
  • minHBint4 numeric
  • MATS3i numeric
  • VR3_Dt numeric
  • SpMax8_Bhi numeric
  • SdsN numeric
  • SpMax8_Bhm numeric
  • SpMax8_Bhe numeric
  • ECCEN numeric
  • MDEC-14 numeric
  • SpMax8_Bhs numeric
  • SpMax8_Bhp numeric
  • SpMax8_Bhv numeric
  • MDEC-11 numeric
  • MDEC-12 numeric
  • MDEC-13 numeric
  • VR2_Dt numeric
  • BIC5 numeric
  • ATS7s numeric
  • ATS7p numeric
  • ATS7v numeric
  • ATS7i numeric
  • ATS7m numeric
  • ATS7e numeric
  • mintN numeric
  • nHsNH2 numeric
  • khs.sssCH numeric
  • minHBint3 numeric
  • maxdssC numeric
  • nT6Ring numeric
  • minHBint5 numeric
  • nF8Ring numeric
  • minssCH2 numeric
  • SpMax_DzZ numeric
  • ETA_EtaP numeric
  • nHsOH numeric
  • SpMin1_Bhe numeric
  • maxHother numeric
  • nHBAcc_Lipinski numeric
  • StN numeric
  • khs.aaS numeric
  • khs.aaO numeric
  • khs.aaN numeric
  • Sare numeric
  • SHAvin numeric
  • SpMax3_Bhv numeric
  • SpMax3_Bhp numeric
  • SpMax3_Bhs numeric
  • SpMax3_Bhe numeric
  • SpMin6_Bhi numeric
  • SpMax3_Bhm numeric
  • SpMax3_Bhi numeric
  • ETA_EtaP_F_L numeric
  • mindCH2 numeric
  • AATSC2e numeric
  • AATSC2c numeric
  • AATSC2m numeric
  • AATSC2i numeric
  • nsBr numeric
  • AATS5p numeric
  • AATSC2v numeric
  • AATSC2p numeric
  • AATSC2s numeric
  • VABC numeric
  • maxdNH numeric
  • khs.ddsN numeric
  • RotBtFrac numeric
  • ATS4e numeric
  • ATS4m numeric
  • nFRing numeric
  • ATS4i numeric
  • EE_DzZ numeric
  • ATS4s numeric
  • ATS4p numeric
  • ETA_Alpha numeric
  • khs.sssN numeric
  • EE_Dzi numeric
  • MAXDN numeric
  • EE_Dzm numeric
  • EE_Dze numeric
  • EE_Dzs numeric
  • EE_Dzp numeric
  • EE_Dzv numeric
  • ATS8e numeric
  • maxsOH numeric
  • minssssNp numeric
  • maxsOm numeric
  • MDEC-23 numeric
  • MDEC-22 numeric
  • MDEC-24 numeric
  • nFG12HeteroRing numeric
  • ATS8s numeric
  • ATS8v numeric
  • SP-6 numeric
  • SP-7 numeric
  • SHsNH2 numeric
  • SP-5 numeric
  • SP-2 numeric
  • SP-3 numeric
  • SP-0 numeric
  • SP-1 numeric
  • minHsOH numeric
  • ATSC8v numeric
  • MATS2v numeric
  • ATSC8s numeric
  • MATS2p numeric
  • MATS2s numeric
  • ATSC8p numeric
  • MATS2e numeric
  • ATSC8e numeric
  • ATSC8c numeric
  • MATS2c numeric
  • MATS2m numeric
  • topoDiameter numeric
  • ATSC8m numeric
  • MATS2i numeric
  • ATSC8i numeric
  • ntN numeric
  • khs.ssCH2 numeric
  • SpAD_Dt numeric
  • ETA_Eta_R_L numeric
  • SHdsCH numeric
  • SaasN numeric
  • SC-4 numeric
  • SaasC numeric
  • minaaCH numeric
  • AATSC3c numeric
  • AATSC3e numeric
  • AATSC3i numeric
  • AATSC3m numeric
  • AATSC3s numeric
  • AATSC3p numeric
  • AATSC3v numeric
  • SpMax2_Bhp numeric
  • nF8HeteroRing numeric
  • AATS8e numeric
  • AATS8i numeric
  • AATS8m numeric
  • AATS8s numeric
  • AATS8p numeric
  • AATS8v numeric
  • VE3_Dt numeric
  • XLogP numeric
  • SpMax2_Bhi numeric
  • maxssCH2 numeric
  • minaaS numeric
  • SpMax4_Bhv numeric
  • SpMax4_Bhs numeric
  • SpMax4_Bhp numeric
  • SpMax4_Bhm numeric
  • minHaaNH numeric
  • SpMax4_Bhi numeric
  • minaaN numeric
  • SpMax4_Bhe numeric
  • StsC numeric
  • SssCH2 numeric
  • maxHdNH numeric
  • MATS1p numeric
  • R_TpiPCTPC numeric
  • MATS1s numeric
  • MATS1v numeric
  • JGI10 numeric
  • MATS1c numeric
  • MATS1e numeric
  • VR2_DzZ numeric
  • MATS1i numeric
  • MATS1m numeric
  • MDEC-34 numeric
  • MDEC-33 numeric
  • VR2_Dze numeric
  • VR2_Dzm numeric
  • VR2_Dzs numeric
  • VR2_Dzp numeric
  • khs.ssssC numeric
  • nTG12Ring numeric
  • khs.ssssN numeric
  • ATS5e numeric
  • gmin numeric
  • VR2_D numeric
  • ATS5m numeric
  • ATS5p numeric
  • ATS5s numeric
  • ATS5v numeric
  • AATSC5p numeric
  • TpiPC numeric
  • maxsCH3 numeric
  • SdS numeric
  • khs.ssO numeric
  • ETA_Eta_F_L numeric
  • khs.ssS numeric
  • SdO numeric
  • VE2_Dt numeric
  • maxHtCH numeric
  • SpMax_Dze numeric
  • SpMax_Dzm numeric
  • SpMax_Dzi numeric
  • ETA_dEpsilon_B numeric
  • SpMax_Dzv numeric
  • ETA_dEpsilon_A numeric
  • SpMax_Dzs numeric
  • ETA_dEpsilon_D numeric
  • SpMax_Dzp numeric
  • SsNH2 numeric
  • StCH numeric
  • SsCH3 numeric
  • CIC5 numeric
  • CIC4 numeric
  • CIC1 numeric
  • CIC0 numeric
  • CIC3 numeric
  • CIC2 numeric
  • nF10HeteroRing numeric
  • maxssO numeric
  • WPOL numeric
  • n5HeteroRing numeric
  • maxHAvin numeric
  • fragC numeric
  • ETA_Eta_B_RC numeric
  • AATS7m numeric
  • SpDiam_Dt numeric
  • SdssC numeric
  • ETA_Epsilon_3 numeric
  • AATS7i numeric
  • AATS7e numeric
  • nT9Ring numeric
  • minsCl numeric
  • AATS7v numeric
  • AATS7s numeric
  • AATS7p numeric
  • nHdCH2 numeric
  • ETA_Epsilon_5 numeric
  • ETA_Epsilon_4 numeric
  • SsssCH numeric
  • maxHsOH numeric
  • GATS1v numeric
  • maxaaaC numeric
  • GATS1s numeric
  • minsNH2 numeric
  • BIC4 numeric
  • SpMin7_Bhs numeric
  • SpMin7_Bhp numeric
  • SpMin7_Bhv numeric
  • nHtCH numeric
  • GATS1e numeric
  • mintsC numeric
  • GATS1c numeric
  • SpMin7_Bhm numeric
  • GATS1m numeric
  • SpMin7_Bhe numeric
  • GATS1i numeric
  • maxtsC numeric
  • minHAvin numeric
  • MDEC-44 numeric
  • AATS2v numeric
  • SPC-6 numeric
  • SPC-4 numeric
  • SPC-5 numeric
  • SpAD_D numeric
  • MATS6c numeric
  • ETA_BetaP_s numeric
  • minaasC numeric
  • minaasN numeric
  • minssNH numeric
  • nT7HeteroRing numeric
  • RotBFrac numeric
  • nF10Ring numeric
  • ETA_BetaP_ns numeric
  • nH numeric
  • nL numeric
  • nN numeric
  • nO numeric
  • nA numeric
  • nC numeric
  • nF numeric
  • nX numeric
  • nQ numeric
  • nS numeric
  • nV numeric
  • ATS1m numeric
  • SdNH numeric
  • mindsN numeric
  • SHCsats numeric
  • SHCsatu numeric
  • CrippenMR numeric
  • GATS1p numeric
  • SRW10 numeric
  • ETA_dPsi_A numeric
  • AATS6m numeric
  • AATS6i numeric
  • AATS6e numeric
  • minsBr numeric
  • nF9HeteroRing numeric
  • SpMin7_Bhi numeric
  • AATS6v numeric
  • AATS6p numeric
  • AATS6s numeric
  • naAromAtom numeric
  • nBase numeric
  • minHBint10 numeric
  • SpDiam_DzZ numeric
  • SaaNH numeric
  • nssssC numeric
  • khs.dNH numeric
  • maxaaN numeric
  • maxaaO numeric
  • SpDiam_Dzv numeric
  • SpDiam_Dzs numeric
  • SpDiam_Dzp numeric
  • SpDiam_Dze numeric
  • SpDiam_Dzm numeric
  • GATS6i numeric
  • SpDiam_Dzi numeric
  • Mi numeric
  • Mv numeric
  • Mp numeric
  • GGI10 numeric
  • nBr numeric
  • bpol numeric
  • MW numeric
  • GATS6v numeric
  • MATS7s numeric
  • MATS7p numeric
  • C1SP1 numeric
  • MATS7v numeric
  • MATS7i numeric
  • MATS7m numeric
  • MATS7c numeric
  • GATS6s numeric
  • MATS7e numeric
  • maxtN numeric
  • SpMin8_Bhe numeric
  • SpMin8_Bhi numeric
  • SpMin8_Bhm numeric
  • SpMin8_Bhp numeric
  • SpMin8_Bhs numeric
  • SpMin8_Bhv numeric
  • maxHCsatu numeric
  • maxHCsats numeric
  • ATSC3v numeric
  • ATSC3s numeric
  • ATSC3p numeric
  • minHdCH2 numeric
  • ATSC3e numeric
  • ATSC3c numeric
  • maxssNH numeric
  • ATSC3m numeric
  • ATSC3i numeric
  • minHCsatu numeric
  • minHCsats numeric
  • SpMax7_Bhe numeric
  • SpMax7_Bhi numeric
  • SpMax7_Bhm numeric
  • ETA_BetaP_ns_d numeric
  • SpMax7_Bhp numeric
  • SpMax7_Bhs numeric
  • SpMax7_Bhv numeric
  • SdsCH numeric
  • minssO numeric
  • minssS numeric
  • SpMin3_Bhe numeric
  • SpMin3_Bhm numeric
  • SpMin3_Bhi numeric
  • SpMin3_Bhv numeric
  • nT8Ring numeric
  • SpMin3_Bhs numeric
  • SpMin3_Bhp numeric
  • TPC numeric
  • khs.tCH numeric
  • VP-5 numeric
  • VP-4 numeric
  • VP-7 numeric
  • VP-6 numeric
  • VP-1 numeric
  • VP-0 numeric
  • VP-3 numeric
  • VP-2 numeric
  • MIC5 numeric
  • MIC4 numeric
  • MIC3 numeric
  • MIC2 numeric
  • MIC1 numeric
  • MIC0 numeric
  • ATSC5p numeric
  • piPC10 numeric
  • ATSC5s numeric
  • minsOm numeric
  • nT10HeteroRing numeric
  • nHBa numeric
  • nHBd numeric
  • SddssS numeric
  • nCl numeric
  • minsOH numeric
  • SHaaCH numeric
  • nHBDon numeric
  • nF11HeteroRing numeric
  • AATS5i numeric
  • AATS5m numeric
  • SpMin6_Bhs numeric
  • SpMin6_Bhp numeric
  • SpMin6_Bhv numeric
  • AATS5e numeric
  • ETA_dBeta numeric
  • khs.sCH3 numeric
  • ALogP numeric
  • SpMin6_Bhm numeric
  • BCUTp-1l numeric
  • AATS5s numeric
  • BCUTp-1h numeric
  • AATS5v numeric
  • SpMin6_Bhe numeric
  • ATS8i numeric
  • ATS8m numeric
  • BCUTw-1h numeric
  • BCUTw-1l numeric
  • nBondsS3 numeric
  • nBondsS2 numeric
  • ATS8p numeric
  • GATS3p numeric
  • GATS3s numeric
  • GATS3v numeric
  • GATS3c numeric
  • GATS3e numeric
  • SC-5 numeric
  • GATS3i numeric
  • SC-6 numeric
  • GATS3m numeric
  • SC-3 numeric
  • minsCH3 numeric
  • SssssC numeric
  • nAtomLC numeric
  • nT12HeteroRing numeric
  • minHaaCH numeric
  • MLFER_BH numeric
  • MLFER_BO numeric
  • SaaaC numeric
  • mindsCH numeric
  • nddssS numeric
  • maxaasC numeric
  • maxsssN numeric
  • MATS6p numeric
  • MATS6s numeric
  • MATS6v numeric
  • MATS6i numeric
  • MATS6m numeric
  • MATS6e numeric
  • ETA_Beta_ns_d numeric
  • hmax numeric
  • ETA_Beta_s numeric
  • nHaaCH numeric
  • khs.aaaC numeric
  • khs.sNH2 numeric
  • ETA_AlphaP numeric
  • nAromBond numeric
  • ATSC2v numeric
  • ATSC2p numeric
  • ATSC2s numeric
  • ATS4v numeric
  • ATSC2e numeric
  • ATSC2c numeric
  • ATSC2m numeric
  • ATSC2i numeric
  • AATS4v numeric
  • AATS4s numeric
  • AATS4p numeric
  • AATS4e numeric
  • ETA_BetaP numeric
  • AATS4m numeric
  • khs.sOH numeric
  • AATS4i numeric
  • SHsOH numeric
  • SpMax_D numeric
  • MDEN-13 numeric
  • MDEN-12 numeric
  • MDEN-11 numeric
  • ntsC numeric
  • ATS3m numeric
  • PetitjeanNumber numeric
  • khs.aasN numeric
  • khs.aasC numeric
  • MWC10 numeric
  • MPC7 numeric
  • TWC numeric
  • topoRadius numeric
  • WPATH numeric
  • nG numeric
  • ndsN numeric
  • MAXDP numeric
  • naaaC numeric
  • SM1_DzZ numeric
  • SpAbs_DzZ numeric
  • SpAbs_Dze numeric
  • khs.aaNH numeric
  • SpAbs_Dzm numeric
  • SM1_Dzv numeric
  • SpAbs_Dzi numeric
  • SM1_Dzp numeric
  • SM1_Dzs numeric
  • SM1_Dzm numeric
  • SpAbs_Dzv numeric
  • SM1_Dzi numeric
  • SpAbs_Dzp numeric
  • SpAbs_Dzs numeric
  • SM1_Dze numeric
  • maxaaCH numeric
  • maxdO numeric
  • nF11Ring numeric
  • GATS2v numeric
  • GATS2s numeric
  • ETA_Beta numeric
  • GATS2m numeric
  • GATS2i numeric
  • maxdS numeric
  • GATS2e numeric
  • GATS2c numeric
  • nHaaNH numeric
  • ATSC1p numeric
  • ATSC1s numeric
  • ATSC1v numeric
  • ATSC1c numeric
  • ATSC1e numeric
  • ATSC1i numeric
  • ATSC1m numeric
  • MWC9 numeric
  • MWC8 numeric
  • MWC5 numeric
  • MWC4 numeric
  • MWC7 numeric
  • MWC6 numeric
  • ndssC numeric
  • MWC2 numeric
  • MAXDN2 numeric
  • MATS5e numeric
  • SpMin2_Bhe numeric
  • MATS5c numeric
  • MATS5m numeric
  • SpMin2_Bhm numeric
  • MATS5i numeric
  • SpMin2_Bhi numeric
  • SpMin2_Bhv numeric
  • MATS5v numeric
  • MATS5p numeric
  • SpMin2_Bhs numeric
  • SpMin2_Bhp numeric
  • VE1_Dzi numeric
  • Mare numeric
  • BCUTc-1l numeric
  • BCUTc-1h numeric
  • SssNH numeric
  • MPC9 numeric
  • VE1_Dzp numeric
  • naaN numeric
  • naaO numeric
  • naaS numeric
  • SsBr numeric
  • SHBd numeric
  • TSRW numeric
  • SHBa numeric
  • khs.ssNH numeric
  • nT9HeteroRing numeric
  • SpMax6_Bhp numeric
  • SpMax6_Bhs numeric
  • SpMAD_Dzv numeric
  • SpMax6_Bhv numeric
  • SpMax6_Bhe numeric
  • SpMAD_Dze numeric
  • SpMax6_Bhi numeric
  • SpMAD_Dzi numeric
  • SpMax6_Bhm numeric
  • SpMAD_Dzm numeric
  • SpMAD_DzZ numeric
  • AATSC8s numeric
  • AATSC8p numeric
  • AATSC8v numeric
  • minHssNH numeric
  • AATSC8c numeric
  • AATSC8e numeric
  • AATSC8i numeric
  • AATSC8m numeric
  • AATS3s numeric
  • AATS3p numeric
  • AATS3v numeric
  • SpMin5_Bhv numeric
  • SpMin5_Bhp numeric
  • SpMin5_Bhs numeric
  • SpMin5_Bhm numeric
  • SpMin5_Bhi numeric
  • AATS3e numeric
  • SpMin5_Bhe numeric
  • AATS3i numeric
  • SpMAD_Dzs numeric
  • AATS3m numeric
  • n7Ring numeric
  • maxdCH2 numeric
  • MLFER_L numeric
  • GATS5s numeric
  • GATS5p numeric
  • GATS5v numeric
  • MLFER_A numeric
  • GATS5i numeric
  • GATS5m numeric
  • IC3 numeric
  • IC2 numeric
  • IC1 numeric
  • IC0 numeric
  • khs.tN numeric
  • IC5 numeric
  • IC4 numeric
  • ETA_Eta_R numeric
  • ETA_Eta_L numeric
  • SHdCH2 numeric
  • ETA_Eta_B numeric
  • ETA_Eta_F numeric
  • SaaCH numeric
  • nAcid numeric
  • maxsssCH numeric
  • SsCl numeric
  • nF6Ring numeric
  • maxsF numeric
  • MATS4c numeric
  • MATS4e numeric
  • MATS4i numeric
  • SP-4 numeric
  • MATS4m numeric
  • MATS4s numeric
  • MATS4p numeric
  • MATS4v numeric
  • minHdNH numeric
  • VC-6 numeric
  • SsssN numeric
  • minaaaC numeric
  • minwHBa numeric
  • nT6HeteroRing numeric
  • khs.dssC numeric
  • AATSC0m numeric
  • EE_Dt numeric
  • minsF numeric
  • ATSC0v numeric
  • ATSC0s numeric
  • ATSC0p numeric
  • ATSC0m numeric
  • ATSC0i numeric
  • ATSC0e numeric
  • ATSC0c numeric
  • VE2_D numeric
  • SpMAD_D numeric
  • nHBint2 numeric
  • nHBint3 numeric
  • ETA_Epsilon_1 numeric
  • nHBint6 numeric
  • nHBint7 numeric
  • nHBint4 numeric
  • nHBint5 numeric
  • nHBint8 numeric
  • nHBint9 numeric
  • nBondsS numeric
  • AATS2p numeric
  • AATS2s numeric
  • nBondsT numeric
  • AATS2e numeric
  • nBondsD numeric
  • AATS2i numeric
  • AATS2m numeric
  • nBondsM numeric
  • nBonds2 numeric
  • MDEN-33 numeric
  • Sp numeric
  • Sv numeric
  • Si numeric
  • FMF numeric
  • nRotB numeric
  • n7HeteroRing numeric
  • minssssC numeric
  • SwHBa numeric
  • Zagreb numeric
  • SRW6 numeric
  • SRW7 numeric
  • SRW4 numeric
  • SRW5 numeric
  • SRW2 numeric
  • khs.sCl numeric
  • SRW8 numeric
  • SRW9 numeric
  • maxHsNH2 numeric
  • SCH-5 numeric
  • SCH-6 numeric
  • SCH-7 numeric
  • khs.sF numeric
  • nF9Ring numeric
  • ATS6p numeric
  • maxaasN numeric
  • MAXDP2 numeric
  • minHtCH numeric
  • nsNH2 numeric
  • nFG12Ring numeric
  • VE1_DzZ numeric
  • VE1_Dze numeric
  • GATS4p numeric
  • GATS4s numeric
  • VE1_Dzm numeric
  • GATS4v numeric
  • GATS4i numeric
  • VE1_Dzs numeric
  • GATS4m numeric
  • ndsCH numeric
  • VE1_Dzv numeric
  • GATS4c numeric
  • GATS4e numeric
  • ETA_Beta_ns numeric
  • McGowan_Volume numeric
  • n5Ring numeric
  • ETA_dAlpha_B numeric
  • ATSC7s numeric
  • ATSC7p numeric
  • ETA_dAlpha_A numeric
  • ATSC7v numeric
  • ATSC7i numeric
  • ATSC7m numeric
  • ATSC7c numeric
  • VC-4 numeric
  • VC-5 numeric
  • VC-3 numeric
  • ATSC7e numeric
  • maxssssNp numeric
  • JGI2 numeric
  • JGI3 numeric
  • JGI1 numeric
  • JGI6 numeric
  • JGI7 numeric
  • JGI4 numeric
  • JGI5 numeric
  • JGI8 numeric
  • JGI9 numeric
  • SpAD_DzZ numeric
  • SpAD_Dze numeric
  • SpAD_Dzm numeric
  • SpAD_Dzi numeric
  • SpAD_Dzv numeric
  • SpAD_Dzp numeric
  • SpAD_Dzs numeric
  • nsssCH numeric
  • nBonds numeric
  • LipinskiFailures numeric
  • SpDiam_D numeric
  • minHdsCH numeric
  • SssO numeric
  • SssS numeric
  • C2SP3 numeric
  • C2SP2 numeric
  • C2SP1 numeric
  • GATS2p numeric
  • ETA_Shape_X numeric
  • ETA_Shape_Y numeric
  • ETA_Shape_P numeric
  • naaNH numeric
  • khs.dCH2 numeric
  • AVP-5 numeric
  • AVP-4 numeric
  • AVP-7 numeric
  • AVP-1 numeric
  • AVP-0 numeric
  • AVP-2 numeric
  • AATS1v numeric
  • AATS1p numeric
  • AATS1s numeric
  • AATS1m numeric
  • MDEN-22 numeric
  • AATS1i numeric
  • AATS1e numeric
  • maxaaNH numeric
  • maxHaaNH numeric
  • nT8HeteroRing numeric
  • GATS7c numeric
  • GATS7m numeric
  • GATS7v numeric
  • GATS7p numeric
  • GATS7s numeric
  • SsOm numeric
  • SsOH numeric
  • AATSC4v numeric
  • maxHBd numeric
  • AATSC4s numeric
  • khs.sBr numeric
  • maxHBa numeric
  • khs.dsN numeric
  • SHssNH numeric
  • AATSC4e numeric
  • AATSC4c numeric
  • AATSC4m numeric
  • AATSC4i numeric
  • SHBint10 numeric
  • ATS2v numeric
  • ATS2p numeric
  • ATS2s numeric
  • CrippenLogP numeric
  • ATS2i numeric
  • JGT numeric
  • MPC10 numeric
  • ndNH numeric
  • VAdjMat numeric
  • khs.ddssS numeric
  • nT7Ring numeric
  • khs.dsCH numeric
  • ATSC6p numeric
  • ATSC6s numeric
  • ATSC6v numeric
  • ATSC6i numeric
  • ATSC6m numeric
  • ATSC6c numeric
  • ATSC6e numeric
  • SpMin1_Bhi numeric
  • SpMin1_Bhm numeric
  • SpMin1_Bhp numeric
  • SpMin1_Bhs numeric
  • nT11HeteroRing numeric
  • SpMin1_Bhv numeric
  • SHother numeric
  • AATS0s numeric
  • SpMin4_Bhv numeric
  • AATS0p numeric
  • SpMin4_Bhp numeric
  • AATS0v numeric
  • SpMin4_Bhs numeric
  • SpMin4_Bhm numeric
  • AATS0i numeric
  • SpMin4_Bhi numeric
  • AATS0m numeric
  • minsssCH numeric
  • SpMin4_Bhe numeric
  • nAtomLAC numeric
  • AATS0e numeric
  • nsCH3 numeric
  • MWC3 numeric
  • ATSC5v numeric
  • MLFER_S numeric
  • ETA_dBetaP numeric
  • AATSC4p numeric
  • nRotBt numeric
  • nsOm numeric
  • SHaaNH numeric
  • nsOH numeric
  • AATSC5v numeric
  • AATSC5s numeric
  • nssssNp numeric
  • AATSC5e numeric
  • naasN numeric
  • AATSC5c numeric
  • AATSC5m numeric
  • nsssN numeric
  • SpMax_Dt numeric
  • AATSC5i numeric
  • naasC numeric
  • VR3_D numeric
  • VR1_D numeric
  • VR1_Dt numeric
  • ETA_Epsilon_2 numeric
  • MLogP numeric
  • nHBAcc2 numeric
  • nHBAcc3 numeric
  • AMR numeric
  • AMW numeric
  • GATS6c numeric
  • sumI numeric
  • GATS6e numeric
  • gmax numeric
  • maxHssNH numeric
  • MATS5s numeric
  • maxsNH2 numeric
  • GATS6m numeric
  • maxHBint8 numeric
  • maxHBint9 numeric
  • GATS6p numeric
  • C1SP2 numeric
  • C1SP3 numeric
  • khs.tsC numeric
  • maxHBint2 numeric
  • maxHBint3 numeric
  • maxHBint4 numeric
  • maxHBint5 numeric
  • maxHBint6 numeric
  • maxHBint7 numeric
  • AVP-6 numeric
  • nHdNH numeric
  • ATSC5e numeric
  • C4SP3 numeric
  • AVP-3 numeric
  • ATSC5c numeric
  • ATSC5m numeric
  • nHother numeric
  • ATSC5i numeric
  • VCH-5 numeric
  • VCH-7 numeric
  • VCH-6 numeric
  • Mse numeric
  • nsF numeric
  • DELS2 numeric
  • MATS8m numeric
  • ATS3v numeric
  • ATS3s numeric
  • ATS3p numeric
  • ATS3e numeric
  • MATS8i numeric
  • Kier2 numeric
  • Kier3 numeric
  • Kier1 numeric
  • HybRatio numeric
  • ATS3i numeric
  • MDEN-23 numeric
  • SHBint9 numeric
  • SHBint8 numeric
  • SHBint3 numeric
  • SHBint2 numeric
  • SHBint7 numeric
  • SHBint6 numeric
  • SHBint5 numeric
  • SHBint4 numeric
  • DELS numeric
  • minHsNH2 numeric
  • nHeteroRing numeric
  • GATS7e numeric
  • ETA_Psi_1 numeric
  • mindssC numeric
  • nwHBa numeric
  • maxHBint10 numeric
  • mindNH numeric
  • GATS7i numeric
  • nHssNH numeric
  • nAtom numeric
  • Spe numeric
  • khs.dS numeric
  • khs.dO numeric
  • maxwHBa numeric
  • AATSC6p numeric
  • AATSC6s numeric
  • AATSC6v numeric
  • AATSC6c numeric
  • AATSC6e numeric
  • AATSC6i numeric
  • AATSC6m numeric
  • SssssNp numeric
  • AATSC7c numeric
  • nssCH2 numeric
  • ASP-2 numeric
  • ASP-3 numeric
  • ASP-0 numeric
  • ASP-1 numeric
  • ASP-6 numeric
  • ASP-7 numeric
  • ASP-4 numeric
  • ASP-5 numeric
  • ATS0s numeric
  • MATS8v numeric
  • ATS0p numeric
  • MATS8s numeric
  • ATS0v numeric
  • MATS8p numeric
  • MATS8e numeric
  • MATS8c numeric
  • ATS0e numeric
  • ATS0i numeric
  • ATS0m numeric
  • GGI9 numeric
  • GGI8 numeric
  • GGI1 numeric
  • GGI3 numeric
  • GGI2 numeric
  • GGI5 numeric
  • GGI4 numeric
  • GGI7 numeric
  • GGI6 numeric
  • nTRing numeric
  • nT10Ring numeric
  • TIC0 numeric
  • TIC1 numeric
  • TIC2 numeric
  • TIC3 numeric
  • TIC4 numeric
  • TIC5 numeric
  • maxsCl numeric
  • ntCH numeric
  • khs.aaCH numeric
  • ZMIC4 numeric
  • ZMIC5 numeric
  • ZMIC0 numeric
  • ZMIC1 numeric
  • ZMIC2 numeric
  • ZMIC3 numeric
  • minHother numeric
  • ATSC4c numeric
  • ATSC4e numeric
  • ATSC4i numeric
  • ATSC4m numeric
  • ATSC4s numeric
  • ATSC4p numeric
  • ATSC4v numeric
  • SpMax1_Bhs numeric
  • SpMax1_Bhp numeric
  • SpMax1_Bhv numeric
  • hmin numeric
  • SpMax1_Bhe numeric
  • SpMax1_Bhi numeric
  • SpMax1_Bhm numeric
  • MPC6 numeric
  • nAtomP numeric
  • MPC4 numeric
  • MPC5 numeric
  • MPC2 numeric
  • VR3_Dzv numeric
  • VR3_Dzs numeric
  • MPC8 numeric
  • VR3_Dzp numeric
  • VR3_Dzm numeric
  • SpMAD_Dzp numeric
  • VR3_Dzi numeric
  • VR3_Dze numeric
  • SsF numeric
  • minaaO numeric
  • VR3_DzZ numeric
  • mintCH numeric
  • Sse numeric
  • C3SP2 numeric
  • VR1_DzZ numeric
  • VR1_Dzp numeric
  • VR1_Dzs numeric
  • SdCH2 numeric
  • SHtCH numeric
  • VR1_Dzi numeric
  • VR1_Dzm numeric
  • VR1_Dze numeric
  • maxdsN numeric
  • AATSC7v numeric
  • AATSC7s numeric
  • AATSC7p numeric
  • AATSC7m numeric
  • AATSC7i numeric
  • nHdsCH numeric
  • AATSC7e numeric
  • BIC2 numeric
  • BIC3 numeric
  • BIC0 numeric
  • BIC1 numeric
  • SIC5 numeric
  • SIC4 numeric
  • SIC1 numeric
  • SIC0 numeric
  • SIC3 numeric
  • SIC2 numeric
  • naaCH numeric
  • minHBd numeric
  • minHBa numeric
  • AATSC1p numeric
  • nssO numeric
  • AATSC0i numeric
  • ALogp2 numeric
  • nssS numeric
  • AATSC1i numeric
  • SaaS numeric
  • SaaO numeric
  • SaaN numeric
  • maxsBr numeric
  • GATS8m numeric
  • SpMax2_Bhv numeric
  • GATS8i numeric
  • SpMax2_Bhs numeric
  • GATS8e numeric
  • GATS8c numeric
  • SpMax2_Bhe numeric
  • SpMax2_Bhm numeric
  • GATS8v numeric
  • GATS8p numeric
  • GATS8s numeric
  • piPC3 numeric
  • piPC2 numeric
  • piPC1 numeric
  • piPC7 numeric
  • piPC6 numeric
  • piPC5 numeric
  • piPC4 numeric
  • piPC9 numeric
  • piPC8 numeric
  • maxHdsCH numeric
  • nT11Ring numeric
  • ATS1v numeric
  • ATS1p numeric
  • ATS1s numeric
  • ATS1i numeric
  • SpMAD_Dt numeric
  • ATS1e numeric
  • VR2_Dzi numeric
  • n6HeteroRing numeric
  • MPC3 numeric
  • ATS2e numeric
  • VR2_Dzv numeric
  • minHBint9 numeric
  • VE2_Dzs numeric
  • VE2_Dzp numeric
  • VE2_Dzv numeric
  • ATS2m numeric
  • VE2_Dzi numeric
  • VE2_Dzm numeric
  • maxtCH numeric
  • minaaNH numeric
  • VE2_Dze numeric
  • VE2_DzZ numeric
  • nHAvin numeric
  • meanI numeric
  • nHCsatu numeric
  • nHCsats numeric
  • apol numeric
  • ATS5i numeric
  • nF12Ring numeric
  • mindS numeric
  • mindO numeric
  • MolIP numeric
  • maxdsCH numeric
  • ndCH2 numeric
  • TopoPSA numeric
  • ETA_EtaP_B_RC numeric
  • MDEO-11 numeric
  • MDEO-12 numeric
  • AATSC0s numeric
  • SpMax5_Bhv numeric
  • AATSC0p numeric
  • SpMax5_Bhs numeric
  • AATSC0v numeric
  • SpMax5_Bhp numeric
  • SpMax5_Bhm numeric
  • SpMax5_Bhi numeric
  • AATSC0c numeric
  • SpMax5_Bhe numeric
  • AATSC0e numeric
  • EE_D numeric
  • VE3_DzZ numeric
  • C3SP3 numeric
  • VE3_Dzv numeric
  • minddssS numeric
  • ATS6s numeric
  • VE3_Dzs numeric
  • VE3_Dzp numeric
  • ATS6v numeric
  • ATS6i numeric
  • VE3_Dzm numeric
  • ATS6m numeric
  • VE3_Dzi numeric
  • VE3_Dze numeric
  • ATS6e numeric
  • nTG12HeteroRing numeric
  • VPC-6 numeric
  • VPC-5 numeric
  • VPC-4 numeric
  • MLFER_E numeric
  • nBondsD2 numeric
  • nT12Ring numeric
  • Mpe numeric
  • maxHdCH2 numeric
  • nT5HeteroRing numeric
  • nHeavyAtom numeric
  • nRing numeric
  • GATS5c numeric
  • nF12HeteroRing numeric
  • GATS5e numeric
  • VR1_Dzv numeric
  • minsssN numeric
  • topoShape numeric
  • ndO numeric
  • ndS numeric
  • nssNH numeric
  • VE1_Dt numeric
  • maxHaaCH numeric
  • nHBAcc numeric
  • VE3_D numeric
  • nsCl numeric
  • VE1_D numeric
  • AATSC1s numeric
  • AATSC1v numeric
  • AATSC1m numeric
  • AATSC1c numeric
  • AATSC1e numeric
  • LipoaffinityIndex numeric
  • n6Ring numeric
  • ETA_Eta numeric
  • WTPT-1 numeric
  • WTPT-2 numeric
  • WTPT-3 numeric
  • WTPT-4 numeric
  • WTPT-5 numeric
  • ETA_EtaP_L numeric
  • ETA_EtaP_F numeric
  • ETA_EtaP_B numeric
  • nT5Ring numeric
  • SHdNH numeric
  • ETA_dEpsilon_C numeric
  • MDEO-22 numeric
  • is_toxic numeric

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