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  1. .gitattributes +8 -0
  2. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_All.csv.jsonl +3 -0
  3. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_PAMPA.csv.jsonl +3 -0
  4. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_10.csv.jsonl +3 -0
  5. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_3.csv.jsonl +0 -0
  6. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_6.csv.jsonl +3 -0
  7. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_7.csv.jsonl +3 -0
  8. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_8.csv.jsonl +0 -0
  9. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Shape_Circle.csv.jsonl +3 -0
  10. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Shape_Lariat.csv.jsonl +3 -0
  11. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2006_Rezai_1.csv.jsonl +10 -0
  12. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv.jsonl +11 -0
  13. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2011_White.csv.jsonl +10 -0
  14. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2012_Rand.csv.jsonl +16 -0
  15. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_CHUGAI.csv.jsonl +0 -0
  16. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_Zaretsky.csv.jsonl +2 -0
  17. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2014_Nielsen.csv.jsonl +4 -0
  18. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Ahlbach.csv.jsonl +0 -0
  19. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv.jsonl +16 -0
  20. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_2.csv.jsonl +0 -0
  21. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Hewitt.csv.jsonl +0 -0
  22. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Lewis.csv.jsonl +2 -0
  23. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Marelli.csv.jsonl +10 -0
  24. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Nielsen.csv.jsonl +3 -0
  25. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Schwochert.csv.jsonl +13 -0
  26. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Wang.csv.jsonl +0 -0
  27. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Fouch_.csv.jsonl +15 -0
  28. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Frost.csv.jsonl +12 -0
  29. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Furukawa.csv.jsonl +0 -0
  30. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Hickey.csv.jsonl +0 -0
  31. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Schwochert.csv.jsonl +8 -0
  32. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Boehm.csv.jsonl +14 -0
  33. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Price.csv.jsonl +2 -0
  34. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Pye.csv.jsonl +0 -0
  35. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Buckton.csv.jsonl +0 -0
  36. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_CHUGAI.csv.jsonl +0 -0
  37. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Garc_a-Pindado.csv.jsonl +4 -0
  38. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Kaneda.csv.jsonl +7 -0
  39. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Lee.csv.jsonl +6 -0
  40. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Naylor.csv.jsonl +0 -0
  41. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Ramalho.csv.jsonl +10 -0
  42. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2019_Ono.csv.jsonl +8 -0
  43. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Barlow.csv.jsonl +0 -0
  44. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Furukawa.csv.jsonl +0 -0
  45. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Hosono.csv.jsonl +11 -0
  46. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Le_Roux.csv.jsonl +0 -0
  47. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Townsend.csv.jsonl +3 -0
  48. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Comeau.csv.jsonl +0 -0
  49. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Golosov.csv.jsonl +0 -0
  50. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Kelly.csv.jsonl +0 -0
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"173.0","HELM":"PEPTIDE1{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE1,PEPTIDE1,1:R1-11:R2$$$","HELM_URL":"PEPTIDE1{<a 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href=\"/monomers/Me_Bmt(E)/\">[Me_Bmt(E)]</a>}$PEPTIDE1,PEPTIDE1,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"1","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"Cyclosporine A","PAMPA":"-6.6","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-6.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['RRCK'], ['PAMPA'], ['RRCK'], ['PAMPA'], ['RRCK'], ['PAMPA', 'RRCK'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[22, 932, 981, 1822, 1862, 2356, 7188, 7353]","Same_Peptides_Permeability":"[['-5.96'], ['-5.01'], ['-5.96'], ['-6.20'], ['-5.25'], ['-6.15', '-5.87'], ['-5.71', '-5.58'], ['-5.72']]","Same_Peptides_Source":"['2011_White', '2015_Ahlbach', '2015_Bockus_1', '2016_Hickey', '2017_Price', '2018_Naylor', '2021_Lee', '2022_Lee']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_1","Structurally_Unique_ID":"1","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147924715"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_1.csv"}
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3
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"162.0","HELM":"PEPTIDE3{[dL].[dL].[dL].[dL].P.Y}$PEPTIDE3,PEPTIDE3,1:R1-6:R2$$$","HELM_URL":"PEPTIDE3{<a 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4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.73e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-2.19e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"7.25e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"146.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"142.0","HELM":"PEPTIDE4{L.L.L.[dL].P.Y}$PEPTIDE4,PEPTIDE4,1:R1-6:R2$$$","HELM_URL":"PEPTIDE4{<a 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5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"165.0","HELM":"PEPTIDE5{L.[dL].[dL].[dL].P.Y}$PEPTIDE5,PEPTIDE5,1:R1-6:R2$$$","HELM_URL":"PEPTIDE5{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE5,PEPTIDE5,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"5","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"compound.4","PAMPA":"-7.2","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'Caco2']]","Same_Peptides_ID":"[1045]","Same_Peptides_Permeability":"[['-5.79', '-5.84']]","Same_Peptides_Source":"['2015_Wang']","Sequence":"['L', 'dL', 'dL', 'dL', 'P', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_1","Structurally_Unique_ID":"5","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_1.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.73e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-2.19e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"7.25e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"155.0","HELM":"PEPTIDE6{L.L.L.L.[dP].Y}$PEPTIDE6,PEPTIDE6,1:R1-6:R2$$$","HELM_URL":"PEPTIDE6{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE6,PEPTIDE6,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"6","Ipc":"1.1599999999999999e+35","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"compound.5","PAMPA":"-7.3","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'L', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 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7
+ 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8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"161.0","HELM":"PEPTIDE8{L.L.[dL].[dL].P.Y}$PEPTIDE8,PEPTIDE8,1:R1-6:R2$$$","HELM_URL":"PEPTIDE8{<a 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9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"Could not be detected by LC/MS in the acceptor well of the PAMPA assay after 72 h. 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href=\"/monomers/Y/\">Y</a>}$PEPTIDE9,PEPTIDE9,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"9","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"compound.8","PAMPA":"-8.1","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'Caco2']]","Same_Peptides_ID":"[1066]","Same_Peptides_Permeability":"[['-6.96', '-6.23']]","Same_Peptides_Source":"['2015_Wang']","Sequence":"['L', 'dL', 'L', 'dL', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_1","Structurally_Unique_ID":"9","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_1.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"Could not be detected by LC/MS in the acceptor well of the PAMPA assay after 72 h. An upper limit logPe value of -8.1 was set according to the detection limit of the LC/MS.","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"176.0","HELM":"PEPTIDE10{L.[dL].L.L.[dP].Y}$PEPTIDE10,PEPTIDE10,1:R1-6:R2$$$","HELM_URL":"PEPTIDE10{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE10,PEPTIDE10,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"10","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"compound.9","PAMPA":"-8.1","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA', 'RRCK'], ['PAMPA'], ['PAMPA', 'Caco2']]","Same_Peptides_ID":"[23, 1017, 1049, 2346, 2456, 7452]","Same_Peptides_Permeability":"[['-5.74'], ['-6.55', '-5.70'], ['-5.91', '-5.91'], ['-5.64', '-5.87'], ['-6.52'], ['-5.60', '-5.18']]","Same_Peptides_Source":"['2011_White', '2015_Lewis', '2015_Wang', '2018_Naylor', '2020_Hosono', '2023_Ghosh']","Sequence":"['L', 'dL', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_1","Structurally_Unique_ID":"10","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_1.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv.jsonl ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.65e-16","BCUT2D_CHGLO":"-2.716332709","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.894700287","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.135790752","BCUT2D_MWHI":"2.75e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.611477828","BertzCT":"3907.527995","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.9635076","Chi1n":"43.52594951","Chi1v":"12.78988153","Chi2n":"8.609972981","Chi2v":"8.609972981","Chi3n":"4.978637647","Chi3v":"4.978637647","Chi4n":"3.087432282","Chi4v":"3.087432282","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"275.018302","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"61.68413503","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.730769231","FpDensityMorgan2":"1.134615385","FpDensityMorgan3":"1.538461538","FractionCSP3":"0.692307692","H2O_3DPSA":"136.0","HELM":"PEPTIDE11{[Tyr(Me)].P.[dL].[dL].[dL].L}$PEPTIDE11,PEPTIDE11,1:R1-6:R2$$$","HELM_URL":"PEPTIDE11{<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>}$PEPTIDE11,PEPTIDE11,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"11","Ipc":"4.3899999999999996e+35","Kappa1":"8.391326645","Kappa2":"19.61322449","Kappa3":"12.50824557","LabuteASA":"396.4531072","MDCK":"","MaxAbsEStateIndex":"16.48343483","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.48343483","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"1.95854285","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.966523322","MinPartialCharge":"-0.496768219","MolLogP":"2.8507","MolMR":"198.9065","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"compd.3","PAMPA":"-6.47","PC1":"2.077576599","PC2":"-1.481825677","PEOE_VSA1":"36.18583945","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"24.85781369","PSA":"112.2","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1","SMR_VSA1":"118.6965342","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.53481214","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'P', 'dL', 'dL', 'dL', 'L']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.98515506","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"11","TPSA":"175.04","T_PAMPA":"","VSA_EState1":"542.3054324","VSA_EState10":"0.0","VSA_EState2":"94.9692789","VSA_EState3":"-13.43986031","VSA_EState4":"-2.783475109","VSA_EState5":"-52.8543403","VSA_EState6":"-49.97067358","VSA_EState7":"-43.3800882","VSA_EState8":"-49.58221956","VSA_EState9":"-4.01405427","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233167164"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.75e-16","BCUT2D_CHGLO":"-2.711119352","BCUT2D_LOGPHI":"-1.51e-16","BCUT2D_LOGPLOW":"-2.886301208","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135601063","BCUT2D_MWHI":"5.69e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.902480265","BertzCT":"3816.692077","CHCl3_3DPSA":"130.0","Caco2":"","Chi0":"88.09941163","Chi0n":"82.54101961","Chi0v":"24.54101961","Chi1":"46.92483247","Chi1n":"41.55234271","Chi1v":"12.76348833","Chi2n":"8.695383177","Chi2v":"8.695383177","Chi3n":"5.29719139","Chi3v":"5.29719139","Chi4n":"3.347481777","Chi4v":"3.347481777","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.880441","EState_VSA10":"17.9431118","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"61.72521855","ExactMolWt":"710.4366982","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.196078431","FpDensityMorgan3":"1.68627451","FractionCSP3":"0.684210526","H2O_3DPSA":"132.0","HELM":"PEPTIDE12{[Tyr(Me)].P.[dP].[dL].L.L}$PEPTIDE12,PEPTIDE12,1:R1-6:R2$$$","HELM_URL":"PEPTIDE12{<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>}$PEPTIDE12,PEPTIDE12,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"12","Ipc":"3.0399999999999997e+33","Kappa1":"8.463428819","Kappa2":"17.85842563","Kappa3":"10.44532482","LabuteASA":"383.6143668","MDCK":"","MaxAbsEStateIndex":"16.4565307","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.4565307","MaxPartialCharge":"0.245675665","MinAbsEStateIndex":"1.916386776","MinAbsPartialCharge":"0.245675665","MinEStateIndex":"-6.846776613","MinPartialCharge":"-0.496768219","MolLogP":"2.3108","MolMR":"192.2558","MolWt":"710.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"4","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"282","Original_Name_in_Source_Literature":"compd.25","PAMPA":"-7.05","PC1":"3.141506827","PC2":"-1.787185091","PEOE_VSA1":"35.77593583","PEOE_VSA10":"41.85686664","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"79.94063627","PEOE_VSA8":"75.56774507","PEOE_VSA9":"24.85781369","PSA":"150.5","Permeability":"-7.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1","SMR_VSA1":"113.1724164","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.03907287","SMR_VSA4":"17.68187306","SMR_VSA5":"128.2021067","SMR_VSA6":"20.03167183","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'P', 'dP', 'dL', 'L', 'L']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 20.31, 29.1, 29.1, 29.1]","SlogP_VSA1":"25.97611637","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"101.3819245","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"165.3062405","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"12","TPSA":"166.25","T_PAMPA":"","VSA_EState1":"509.7826563","VSA_EState10":"0.0","VSA_EState2":"92.56862691","VSA_EState3":"-10.37646411","VSA_EState4":"-2.722514451","VSA_EState5":"-45.60924115","VSA_EState6":"-48.50487221","VSA_EState7":"-47.39434411","VSA_EState8":"-43.7687156","VSA_EState9":"-3.975131603","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.305423623"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.1e-16","BCUT2D_CHGLO":"-2.705003362","BCUT2D_LOGPHI":"-1.87e-16","BCUT2D_LOGPLOW":"-2.876539618","BCUT2D_MRHI":"-4.12e-17","BCUT2D_MRLOW":"-1.135350259","BCUT2D_MWHI":"1.25e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.890807946","BertzCT":"3816.692077","CHCl3_3DPSA":"120.0","Caco2":"","Chi0":"88.09941163","Chi0n":"82.54101961","Chi0v":"24.54101961","Chi1":"46.92483247","Chi1n":"41.55234271","Chi1v":"12.76348833","Chi2n":"8.695383177","Chi2v":"8.695383177","Chi3n":"5.29719139","Chi3v":"5.29719139","Chi4n":"3.347481777","Chi4v":"3.347481777","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.880441","EState_VSA10":"19.35495388","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"60.31337647","ExactMolWt":"710.4366982","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.176470588","FpDensityMorgan3":"1.647058824","FractionCSP3":"0.684210526","H2O_3DPSA":"119.0","HELM":"PEPTIDE13{[Tyr(Me)].P.L.L.[dP].[dL]}$PEPTIDE13,PEPTIDE13,1:R1-6:R2$$$","HELM_URL":"PEPTIDE13{<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/dL/\">[dL]</a>}$PEPTIDE13,PEPTIDE13,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"13","Ipc":"5.429999999999999e+31","Kappa1":"8.463428819","Kappa2":"17.85842563","Kappa3":"10.44532482","LabuteASA":"383.6143668","MDCK":"","MaxAbsEStateIndex":"16.40522621","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.40522621","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"1.909433345","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.767925054","MinPartialCharge":"-0.496768219","MolLogP":"2.3108","MolMR":"192.2558","MolWt":"710.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"4","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"282","Original_Name_in_Source_Literature":"compd.42","PAMPA":"-7.27","PC1":"3.282551839","PC2":"-1.72821217","PEOE_VSA1":"35.77593583","PEOE_VSA10":"41.85686664","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"79.94063627","PEOE_VSA8":"75.56774507","PEOE_VSA9":"24.85781369","PSA":"119.8","Permeability":"-7.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1","SMR_VSA1":"113.1724164","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.03907287","SMR_VSA4":"17.68187306","SMR_VSA5":"128.2021067","SMR_VSA6":"20.03167183","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'P', 'L', 'L', 'dP', 'dL']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 20.31, 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4
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.65e-16","BCUT2D_CHGLO":"-2.716332709","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.894700287","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.135790752","BCUT2D_MWHI":"2.75e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.611477828","BertzCT":"3907.527995","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.9635076","Chi1n":"43.52594951","Chi1v":"12.78988153","Chi2n":"8.609972981","Chi2v":"8.609972981","Chi3n":"4.978637647","Chi3v":"4.978637647","Chi4n":"3.087432282","Chi4v":"3.087432282","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"275.018302","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"61.68413503","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.730769231","FpDensityMorgan2":"1.134615385","FpDensityMorgan3":"1.538461538","FractionCSP3":"0.692307692","H2O_3DPSA":"151.0","HELM":"PEPTIDE14{[Tyr(Me)].P.L.[dL].[dL].[dL]}$PEPTIDE14,PEPTIDE14,1:R1-6:R2$$$","HELM_URL":"PEPTIDE14{<a 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'P', 'L', 'dL', 'dL', 'dL']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 29.1, 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5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.65e-16","BCUT2D_CHGLO":"-2.716332709","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.894700287","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.135790752","BCUT2D_MWHI":"2.75e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.611477828","BertzCT":"3907.527995","CHCl3_3DPSA":"131.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.9635076","Chi1n":"43.52594951","Chi1v":"12.78988153","Chi2n":"8.609972981","Chi2v":"8.609972981","Chi3n":"4.978637647","Chi3v":"4.978637647","Chi4n":"3.087432282","Chi4v":"3.087432282","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"275.018302","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"61.68413503","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.730769231","FpDensityMorgan2":"1.134615385","FpDensityMorgan3":"1.538461538","FractionCSP3":"0.692307692","H2O_3DPSA":"133.0","HELM":"PEPTIDE15{[Tyr(Me)].P.[dL].[dL].[dL].[dL]}$PEPTIDE15,PEPTIDE15,1:R1-6:R2$$$","HELM_URL":"PEPTIDE15{<a 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29.1]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.98515506","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"15","TPSA":"175.04","T_PAMPA":"","VSA_EState1":"542.3054324","VSA_EState10":"0.0","VSA_EState2":"94.9692789","VSA_EState3":"-13.43986031","VSA_EState4":"-2.783475109","VSA_EState5":"-52.8543403","VSA_EState6":"-49.97067358","VSA_EState7":"-43.3800882","VSA_EState8":"-49.58221956","VSA_EState9":"-4.01405427","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233167164"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.65e-16","BCUT2D_CHGLO":"-2.716332709","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.894700287","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.135790752","BCUT2D_MWHI":"2.75e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.611477828","BertzCT":"3907.527995","CHCl3_3DPSA":"139.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.9635076","Chi1n":"43.52594951","Chi1v":"12.78988153","Chi2n":"8.609972981","Chi2v":"8.609972981","Chi3n":"4.978637647","Chi3v":"4.978637647","Chi4n":"3.087432282","Chi4v":"3.087432282","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"275.018302","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"61.68413503","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.730769231","FpDensityMorgan2":"1.134615385","FpDensityMorgan3":"1.538461538","FractionCSP3":"0.692307692","H2O_3DPSA":"137.0","HELM":"PEPTIDE16{[Tyr(Me)].P.[dL].L.[dL].[dL]}$PEPTIDE16,PEPTIDE16,1:R1-6:R2$$$","HELM_URL":"PEPTIDE16{<a 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href=\"/monomers/dL/\">[dL]</a>}$PEPTIDE16,PEPTIDE16,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"16","Ipc":"4.3899999999999996e+35","Kappa1":"8.391326645","Kappa2":"19.61322449","Kappa3":"12.50824557","LabuteASA":"396.4531072","MDCK":"","MaxAbsEStateIndex":"16.48343483","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.48343483","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"1.95854285","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.966523322","MinPartialCharge":"-0.496768219","MolLogP":"2.8507","MolMR":"198.9065","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"compd.100","PAMPA":"-6.68","PC1":"2.077576599","PC2":"-1.481825677","PEOE_VSA1":"36.18583945","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"24.85781369","PSA":"116.1","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1","SMR_VSA1":"118.6965342","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.53481214","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'P', 'dL', 'L', 'dL', 'dL']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.98515506","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"16","TPSA":"175.04","T_PAMPA":"","VSA_EState1":"542.3054324","VSA_EState10":"0.0","VSA_EState2":"94.9692789","VSA_EState3":"-13.43986031","VSA_EState4":"-2.783475109","VSA_EState5":"-52.8543403","VSA_EState6":"-49.97067358","VSA_EState7":"-43.3800882","VSA_EState8":"-49.58221956","VSA_EState9":"-4.01405427","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233167164"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.692062318","BCUT2D_LOGPHI":"-2.09e-16","BCUT2D_LOGPLOW":"-2.85979899","BCUT2D_MRHI":"-4.85e-17","BCUT2D_MRLOW":"-1.134678724","BCUT2D_MWHI":"7.45e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.561696554","BertzCT":"4447.887347","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"99.25411216","Chi0n":"92.89648149","Chi0v":"27.89648149","Chi1":"52.95154147","Chi1n":"46.92728725","Chi1v":"14.63843287","Chi2n":"10.04635613","Chi2v":"10.04635613","Chi3n":"6.275071759","Chi3v":"6.275071759","Chi4n":"4.009668057","Chi4v":"4.009668057","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"303.9481324","EState_VSA10":"26.20874666","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"63.05489358","ExactMolWt":"807.489462","FpDensityMorgan1":"0.655172414","FpDensityMorgan2":"1.034482759","FpDensityMorgan3":"1.448275862","FractionCSP3":"0.697674419","H2O_3DPSA":"167.0","HELM":"PEPTIDE17{[Tyr(Me)].[dP].L.[dP].[dL].P.[dL]}$PEPTIDE17,PEPTIDE17,1:R1-7:R2$$$","HELM_URL":"PEPTIDE17{<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dL/\">[dL]</a>}$PEPTIDE17,PEPTIDE17,1:R1-7:R2$$$","HallKierAlpha":"-4.69","HeavyAtomCount":"58","HeavyAtomMolWt":"742.514","ID":"17","Ipc":"1.61e+40","Kappa1":"9.751113022","Kappa2":"19.8424128","Kappa3":"10.86903183","LabuteASA":"434.1893955","MDCK":"","MaxAbsEStateIndex":"16.70308791","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.70308791","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"2.004148769","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.883878203","MinPartialCharge":"-0.496768219","MolLogP":"2.3018","MolMR":"216.9908","MolWt":"808.034","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"compd.112","PAMPA":"-7.29","PC1":"2.205015344","PC2":"-1.814303855","PEOE_VSA1":"40.67584556","PEOE_VSA10":"47.87475911","PEOE_VSA11":"5.647368313","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"92.68648608","PEOE_VSA8":"90.28915609","PEOE_VSA9":"26.22857225","PSA":"144.5","Permeability":"-7.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1","SMR_VSA1":"127.5622635","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"35.93898261","SMR_VSA4":"17.68187306","SMR_VSA5":"146.965849","SMR_VSA6":"26.52853151","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'dP', 'L', 'dP', 'dL', 'P', 'dL']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1]","SlogP_VSA1":"25.97611637","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"124.7037661","SlogP_VSA3":"39.93468519","SlogP_VSA4":"17.68187306","SlogP_VSA5":"187.6474002","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"17","TPSA":"186.56","T_PAMPA":"","VSA_EState1":"579.1352198","VSA_EState10":"0.0","VSA_EState2":"107.7219904","VSA_EState3":"-10.5170713","VSA_EState4":"-2.84889439","VSA_EState5":"-51.11016694","VSA_EState6":"-56.54844778","VSA_EState7":"-60.42273212","VSA_EState8":"-50.68112799","VSA_EState9":"-4.062103027","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.292940333"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.65e-16","BCUT2D_CHGLO":"-2.716332709","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.894700287","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.135790752","BCUT2D_MWHI":"2.75e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.611477828","BertzCT":"3907.527995","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.9635076","Chi1n":"43.52594951","Chi1v":"12.78988153","Chi2n":"8.609972981","Chi2v":"8.609972981","Chi3n":"4.978637647","Chi3v":"4.978637647","Chi4n":"3.087432282","Chi4v":"3.087432282","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"275.018302","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"61.68413503","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.730769231","FpDensityMorgan2":"1.134615385","FpDensityMorgan3":"1.538461538","FractionCSP3":"0.692307692","H2O_3DPSA":"146.0","HELM":"PEPTIDE18{[Tyr(Me)].[dP].L.L.[dL].L}$PEPTIDE18,PEPTIDE18,1:R1-6:R2$$$","HELM_URL":"PEPTIDE18{<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>}$PEPTIDE18,PEPTIDE18,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"18","Ipc":"4.3899999999999996e+35","Kappa1":"8.391326645","Kappa2":"19.61322449","Kappa3":"12.50824557","LabuteASA":"396.4531072","MDCK":"","MaxAbsEStateIndex":"16.48343483","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.48343483","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"1.95854285","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.966523322","MinPartialCharge":"-0.496768219","MolLogP":"2.8507","MolMR":"198.9065","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"compd.114","PAMPA":"-6.75","PC1":"2.077576599","PC2":"-1.481825677","PEOE_VSA1":"36.18583945","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"24.85781369","PSA":"120.5","Permeability":"-6.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1","SMR_VSA1":"118.6965342","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.53481214","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'dP', 'L', 'L', 'dL', 'L']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.98515506","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"18","TPSA":"175.04","T_PAMPA":"","VSA_EState1":"542.3054324","VSA_EState10":"0.0","VSA_EState2":"94.9692789","VSA_EState3":"-13.43986031","VSA_EState4":"-2.783475109","VSA_EState5":"-52.8543403","VSA_EState6":"-49.97067358","VSA_EState7":"-43.3800882","VSA_EState8":"-49.58221956","VSA_EState9":"-4.01405427","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233167164"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.705209056","BCUT2D_LOGPHI":"-1.99e-16","BCUT2D_LOGPLOW":"-2.873729946","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.135362845","BCUT2D_MWHI":"5.94e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.070896134","BertzCT":"4540.928344","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"103.7541122","Chi0n":"97.39648149","Chi0v":"28.39648149","Chi1":"54.99021661","Chi1n":"48.90089405","Chi1v":"14.66482607","Chi2n":"9.960945938","Chi2v":"9.960945938","Chi3n":"5.956518016","Chi3v":"5.956518016","Chi4n":"3.749618563","Chi4v":"3.749618563","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.0859934","EState_VSA10":"30.36210585","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"64.42565214","ExactMolWt":"823.5207622","FpDensityMorgan1":"0.644067797","FpDensityMorgan2":"1.016949153","FpDensityMorgan3":"1.440677966","FractionCSP3":"0.704545455","H2O_3DPSA":"149.0","HELM":"PEPTIDE19{[Tyr(Me)].[dP].L.[dL].P.L.L}$PEPTIDE19,PEPTIDE19,1:R1-7:R2$$$","HELM_URL":"PEPTIDE19{<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>}$PEPTIDE19,PEPTIDE19,1:R1-7:R2$$$","HallKierAlpha":"-4.69","HeavyAtomCount":"59","HeavyAtomMolWt":"754.525","ID":"19","Ipc":"4.81e+42","Kappa1":"9.674347823","Kappa2":"21.53143223","Kappa3":"13.1500677","LabuteASA":"447.0281359","MDCK":"","MaxAbsEStateIndex":"16.76997724","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.76997724","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"2.049177559","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-7.064538361","MinPartialCharge":"-0.496768219","MolLogP":"2.8417","MolMR":"223.6415","MolWt":"824.077","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"compd.218","PAMPA":"-6.95","PC1":"1.106486188","PC2":"-1.523103453","PEOE_VSA1":"41.08574918","PEOE_VSA10":"47.87475911","PEOE_VSA11":"7.059210392","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"92.20751886","PEOE_VSA8":"87.90457208","PEOE_VSA9":"26.22857225","PSA":"148.4","Permeability":"-6.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1","SMR_VSA1":"133.0863812","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"36.34888623","SMR_VSA4":"23.57583074","SMR_VSA5":"154.2967083","SMR_VSA6":"20.03167183","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'dP', 'L', 'dL', 'P', 'L', 'L']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"113.3069967","SlogP_VSA3":"39.93468519","SlogP_VSA4":"23.57583074","SlogP_VSA5":"199.0905352","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"19","TPSA":"195.35","T_PAMPA":"","VSA_EState1":"612.0723436","VSA_EState10":"0.0","VSA_EState2":"110.3581803","VSA_EState3":"-13.81175133","VSA_EState4":"-2.916044408","VSA_EState5":"-58.62225944","VSA_EState6":"-58.10528939","VSA_EState7":"-56.30090777","VSA_EState8":"-56.6541722","VSA_EState9":"-4.103432769","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.224862488"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.6e-16","BCUT2D_CHGLO":"-2.710630719","BCUT2D_LOGPHI":"-2.48e-16","BCUT2D_LOGPLOW":"-2.88252421","BCUT2D_MRHI":"-1.24e-16","BCUT2D_MRLOW":"-1.135612473","BCUT2D_MWHI":"5.15e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.07455059","BertzCT":"4540.928344","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"103.7541122","Chi0n":"97.39648149","Chi0v":"28.39648149","Chi1":"54.99021661","Chi1n":"48.90089405","Chi1v":"14.66482607","Chi2n":"9.960945938","Chi2v":"9.960945938","Chi3n":"5.956518016","Chi3v":"5.956518016","Chi4n":"3.749618563","Chi4v":"3.749618563","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.0859934","EState_VSA10":"30.36210585","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"64.42565214","ExactMolWt":"823.5207622","FpDensityMorgan1":"0.644067797","FpDensityMorgan2":"1.016949153","FpDensityMorgan3":"1.440677966","FractionCSP3":"0.704545455","H2O_3DPSA":"155.0","HELM":"PEPTIDE20{[Tyr(Me)].[dP].L.[dP].[dL].[dL].L}$PEPTIDE20,PEPTIDE20,1:R1-7:R2$$$","HELM_URL":"PEPTIDE20{<a 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href=\"/monomers/L/\">L</a>}$PEPTIDE20,PEPTIDE20,1:R1-7:R2$$$","HallKierAlpha":"-4.69","HeavyAtomCount":"59","HeavyAtomMolWt":"754.525","ID":"20","Ipc":"7.95e+42","Kappa1":"9.674347823","Kappa2":"21.53143223","Kappa3":"13.1500677","LabuteASA":"447.0281359","MDCK":"","MaxAbsEStateIndex":"16.78129654","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.78129654","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"2.053258274","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-7.142451045","MinPartialCharge":"-0.496768219","MolLogP":"2.8417","MolMR":"223.6415","MolWt":"824.077","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"compd.225","PAMPA":"-7.12","PC1":"0.977260284","PC2":"-1.562523736","PEOE_VSA1":"41.08574918","PEOE_VSA10":"47.87475911","PEOE_VSA11":"7.059210392","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"92.20751886","PEOE_VSA8":"87.90457208","PEOE_VSA9":"26.22857225","PSA":"134.4","Permeability":"-7.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1","SMR_VSA1":"133.0863812","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"36.34888623","SMR_VSA4":"23.57583074","SMR_VSA5":"154.2967083","SMR_VSA6":"20.03167183","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'dP', 'L', 'dP', 'dL', 'dL', 'L']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"113.3069967","SlogP_VSA3":"39.93468519","SlogP_VSA4":"23.57583074","SlogP_VSA5":"199.0905352","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"20","TPSA":"195.35","T_PAMPA":"","VSA_EState1":"612.0873539","VSA_EState10":"0.0","VSA_EState2":"110.43181","VSA_EState3":"-13.88538098","VSA_EState4":"-2.922997839","VSA_EState5":"-58.66678701","VSA_EState6":"-58.12646929","VSA_EState7":"-56.24259658","VSA_EState8":"-56.65099689","VSA_EState9":"-4.107268573","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.224862488"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.3e-16","BCUT2D_CHGLO":"-2.717415601","BCUT2D_LOGPHI":"-2.53e-16","BCUT2D_LOGPLOW":"-2.890060518","BCUT2D_MRHI":"-2.11e-16","BCUT2D_MRLOW":"-1.135865468","BCUT2D_MWHI":"1.58e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.840577906","BertzCT":"4632.249775","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"108.2541122","Chi0n":"101.8964815","Chi0v":"28.89648149","Chi1":"57.02889174","Chi1n":"50.87450085","Chi1v":"14.69121927","Chi2n":"9.875535742","Chi2v":"9.875535742","Chi3n":"5.637964273","Chi3v":"5.637964273","Chi4n":"3.489569068","Chi4v":"3.489569068","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"318.2238543","EState_VSA10":"34.51546504","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"65.7964107","ExactMolWt":"839.5520623","FpDensityMorgan1":"0.633333333","FpDensityMorgan2":"0.983333333","FpDensityMorgan3":"1.333333333","FractionCSP3":"0.711111111","H2O_3DPSA":"173.0","HELM":"PEPTIDE21{[Tyr(Me)].[dP].L.L.[dL].L.[dL]}$PEPTIDE21,PEPTIDE21,1:R1-7:R2$$$","HELM_URL":"PEPTIDE21{<a 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href=\"/monomers/dL/\">[dL]</a>}$PEPTIDE21,PEPTIDE21,1:R1-7:R2$$$","HallKierAlpha":"-4.69","HeavyAtomCount":"60","HeavyAtomMolWt":"766.536","ID":"21","Ipc":"1.19e+45","Kappa1":"9.60744207","Kappa2":"23.34582607","Kappa3":"15.40505231","LabuteASA":"459.8668763","MDCK":"","MaxAbsEStateIndex":"16.81647695","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"16.81647695","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"2.084118785","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-7.263211436","MinPartialCharge":"-0.496768219","MolLogP":"3.3816","MolMR":"230.2922","MolWt":"840.12","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"336","Original_Name_in_Source_Literature":"compd.294","PAMPA":"-6.41","PC1":"-0.045945569","PC2":"-1.280769273","PEOE_VSA1":"41.4956528","PEOE_VSA10":"47.87475911","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.60375859","PEOE_VSA7":"91.72855164","PEOE_VSA8":"85.51998806","PEOE_VSA9":"26.22857225","PSA":"130.1","Permeability":"-6.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1","SMR_VSA1":"138.610499","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"36.75878985","SMR_VSA4":"29.46978843","SMR_VSA5":"161.6275677","SMR_VSA6":"13.53481214","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tyr(Me)', 'dP', 'L', 'L', 'dL', 'L', 'dL']","Sequence_LogP":"[1.0245999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"36.59574307","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"101.9102273","SlogP_VSA3":"39.93468519","SlogP_VSA4":"29.46978843","SlogP_VSA5":"210.5336702","SlogP_VSA6":"24.16967483","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2006_Rezai_2","Structurally_Unique_ID":"21","TPSA":"204.14","T_PAMPA":"","VSA_EState1":"645.0450037","VSA_EState10":"0.0","VSA_EState2":"113.2543921","VSA_EState3":"-17.36645327","VSA_EState4":"-2.965153913","VSA_EState5":"-66.35579035","VSA_EState6":"-59.60862753","VSA_EState7":"-51.94390071","VSA_EState8":"-62.75608743","VSA_EState9":"-4.136715989","Version":"1.0","Year":"2006","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.173505253"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2011_White.csv.jsonl ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"172.0","HELM":"PEPTIDE22{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE22,PEPTIDE22,1:R1-11:R2$$$","HELM_URL":"PEPTIDE22{<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/V/\">V</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meV/\">[meV]</a>.<a href=\"/monomers/Me_Bmt(E)/\">[Me_Bmt(E)]</a>}$PEPTIDE22,PEPTIDE22,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"22","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"Cyclosporine A","PAMPA":"","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.96","RRCK":"-5.96","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA'], ['PAMPA'], ['RRCK'], ['PAMPA'], ['RRCK'], ['PAMPA', 'RRCK'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1, 932, 981, 1822, 1862, 2356, 7188, 7353]","Same_Peptides_Permeability":"[['-6.60'], ['-5.01'], ['-5.96'], ['-6.20'], ['-5.25'], ['-6.15', '-5.87'], ['-5.71', '-5.58'], ['-5.72']]","Same_Peptides_Source":"['2006_Rezai_1', '2015_Ahlbach', '2015_Bockus_1', '2016_Hickey', '2017_Price', '2018_Naylor', '2021_Lee', '2022_Lee']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"1","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147924715"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"177.0","HELM":"PEPTIDE23{L.[dL].L.L.[dP].Y}$PEPTIDE23,PEPTIDE23,1:R1-6:R2$$$","HELM_URL":"PEPTIDE23{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE23,PEPTIDE23,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"23","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"compound.1","PAMPA":"","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.74","RRCK":"-5.74","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA', 'RRCK'], ['PAMPA'], ['PAMPA', 'Caco2']]","Same_Peptides_ID":"[10, 1017, 1049, 2346, 2456, 7452]","Same_Peptides_Permeability":"[['-8.10'], ['-6.55', '-5.70'], ['-5.91', '-5.91'], ['-5.64', '-5.87'], ['-6.52'], ['-5.60', '-5.18']]","Same_Peptides_Source":"['2006_Rezai_1', '2015_Lewis', '2015_Wang', '2018_Naylor', '2020_Hosono', '2023_Ghosh']","Sequence":"['L', 'dL', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"10","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.06e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.33e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-2.12e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"4.33e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"173.0","HELM":"PEPTIDE24{[dL].L.L.L.[dP].Y}$PEPTIDE24,PEPTIDE24,1:R1-6:R2$$$","HELM_URL":"PEPTIDE24{<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE24,PEPTIDE24,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"24","Ipc":"3.8799999999999997e+33","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"compound.2","PAMPA":"","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.3","RRCK":"-6.3","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dL', 'L', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"24","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"110.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"109.0","HELM":"PEPTIDE25{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE25,PEPTIDE25,1:R1-6:R2$$$","HELM_URL":"PEPTIDE25{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE25,PEPTIDE25,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"25","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"compound.3","PAMPA":"","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"-5.31","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['Caco2', 'RRCK'], ['PAMPA', 'RRCK'], ['Caco2'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[32, 980, 999, 1018, 1027, 1030, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31', '-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.50', '-4.96'], ['-4.40', '-4.70'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2012_Rand', '2015_Bockus_1', '2015_Hewitt', '2015_Lewis', '2015_Marelli', '2015_Nielsen', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.58e-16","BCUT2D_CHGLO":"-2.737372881","BCUT2D_LOGPHI":"-2.44e-16","BCUT2D_LOGPLOW":"-2.872818749","BCUT2D_MRHI":"-2.2e-16","BCUT2D_MRLOW":"-1.136302888","BCUT2D_MWHI":"1.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.972890541","BertzCT":"4229.526449","CHCl3_3DPSA":"105.0","Caco2":"","Chi0":"100.0994116","Chi0n":"94.54101961","Chi0v":"26.54101961","Chi1":"52.66236046","Chi1n":"47.33564646","Chi1v":"13.48018458","Chi2n":"9.402338099","Chi2v":"9.402338099","Chi3n":"5.729970153","Chi3v":"5.729970153","Chi4n":"3.551295137","Chi4v":"3.551295137","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"294.2440426","EState_VSA10":"28.8270132","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"64.48609324","ExactMolWt":"768.5149485","FpDensityMorgan1":"0.745454545","FpDensityMorgan2":"1.236363636","FpDensityMorgan3":"1.8","FractionCSP3":"0.714285714","H2O_3DPSA":"104.0","HELM":"PEPTIDE26{[Me_dL].[meL].L.[meL].[dP].[meY]}$PEPTIDE26,PEPTIDE26,1:R1-6:R2$$$","HELM_URL":"PEPTIDE26{<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE26,PEPTIDE26,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"55","HeavyAtomMolWt":"700.497","ID":"26","Ipc":"1.41e+40","Kappa1":"8.648487777","Kappa2":"19.62111529","Kappa3":"11.44329861","LabuteASA":"424.3527747","MDCK":"","MaxAbsEStateIndex":"17.18826757","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.18826757","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.914075191","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.51299382","MinPartialCharge":"-0.507966645","MolLogP":"3.9165","MolMR":"212.5285","MolWt":"769.041","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"2","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"308","Original_Name_in_Source_Literature":"compound.4","PAMPA":"","PC1":"2.05943003","PC2":"-0.870888753","PEOE_VSA1":"34.9181702","PEOE_VSA10":"41.85686664","PEOE_VSA11":"1.411842078","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"117.5355713","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"-5.39","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"125.7579381","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"29.80936201","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"34.40016729","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meL', 'L', 'meL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 29.1, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"5.309813353","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"136.990157","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"189.0862025","SlogP_VSA6":"24.16967483","SlogP_VSA7":"1.411842078","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"26","TPSA":"150.88","T_PAMPA":"","VSA_EState1":"602.8316642","VSA_EState10":"0.0","VSA_EState2":"87.8448885","VSA_EState3":"0.904942472","VSA_EState4":"-2.975363166","VSA_EState5":"-56.52908705","VSA_EState6":"-53.38263884","VSA_EState7":"-46.07787478","VSA_EState8":"-77.61653131","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"1","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.366631993"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.07e-16","BCUT2D_CHGLO":"-2.74533925","BCUT2D_LOGPHI":"-2.28e-16","BCUT2D_LOGPLOW":"-2.865312368","BCUT2D_MRHI":"-9.69e-17","BCUT2D_MRLOW":"-1.13654423","BCUT2D_MWHI":"2.95e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.066452195","BertzCT":"4337.615893","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"102.5994116","Chi0n":"97.04101961","Chi0v":"27.04101961","Chi1":"53.87368532","Chi1n":"48.61203967","Chi1v":"13.70379138","Chi2n":"9.625944897","Chi2v":"9.625944897","Chi3n":"5.943318798","Chi3v":"5.943318798","Chi4n":"3.680018609","Chi4v":"3.680018609","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"300.8099659","EState_VSA10":"28.78592968","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.22761035","ExactMolWt":"782.5305986","FpDensityMorgan1":"0.642857143","FpDensityMorgan2":"1.017857143","FpDensityMorgan3":"1.392857143","FractionCSP3":"0.720930233","H2O_3DPSA":"104.0","HELM":"PEPTIDE27{[meL].[Me_dL].[meL].[meL].[dP].[meY]}$PEPTIDE27,PEPTIDE27,1:R1-6:R2$$$","HELM_URL":"PEPTIDE27{<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE27,PEPTIDE27,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"27","Ipc":"6.9299999999999994e+41","Kappa1":"8.736836128","Kappa2":"19.8116457","Kappa3":"11.02554295","LabuteASA":"433.6795727","MDCK":"","MaxAbsEStateIndex":"17.3168197","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.3168197","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.936471024","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.72861882","MinPartialCharge":"-0.507966645","MolLogP":"4.2587","MolMR":"217.1558","MolWt":"783.068","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"1","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"1","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"compound.5","PAMPA":"","PC1":"1.636964227","PC2":"-0.65406463","PEOE_VSA1":"34.50826658","PEOE_VSA10":"41.85686664","PEOE_VSA11":"0.0","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"128.6236739","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"-5.46","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C","SMR_VSA1":"128.4583717","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"29.39945839","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"41.37599419","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'Me_dL', 'meL', 'meL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 1.1616, 1.1616, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"148.8658936","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"193.1984782","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"27","TPSA":"142.09","T_PAMPA":"","VSA_EState1":"623.7910935","VSA_EState10":"0.0","VSA_EState2":"85.64413867","VSA_EState3":"3.959462102","VSA_EState4":"-3.008493096","VSA_EState5":"-57.63834791","VSA_EState6":"-54.33936259","VSA_EState7":"-46.79362923","VSA_EState8":"-85.36486141","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.374214335"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.74533925","BCUT2D_LOGPHI":"-2.72e-16","BCUT2D_LOGPLOW":"-2.865312368","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.13654423","BCUT2D_MWHI":"2.19e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.066452195","BertzCT":"4337.615893","CHCl3_3DPSA":"88.0","Caco2":"","Chi0":"102.5994116","Chi0n":"97.04101961","Chi0v":"27.04101961","Chi1":"53.87368532","Chi1n":"48.61203967","Chi1v":"13.70379138","Chi2n":"9.625944897","Chi2v":"9.625944897","Chi3n":"5.943318798","Chi3v":"5.943318798","Chi4n":"3.680018609","Chi4v":"3.680018609","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"300.8099659","EState_VSA10":"28.78592968","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.22761035","ExactMolWt":"782.5305986","FpDensityMorgan1":"0.642857143","FpDensityMorgan2":"1.017857143","FpDensityMorgan3":"1.392857143","FractionCSP3":"0.720930233","H2O_3DPSA":"88.0","HELM":"PEPTIDE28{[Me_dL].[meL].[meL].[meL].[dP].[meY]}$PEPTIDE28,PEPTIDE28,1:R1-6:R2$$$","HELM_URL":"PEPTIDE28{<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE28,PEPTIDE28,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"28","Ipc":"1.21e+42","Kappa1":"8.736836128","Kappa2":"19.8116457","Kappa3":"11.02554295","LabuteASA":"433.6795727","MDCK":"","MaxAbsEStateIndex":"17.3168197","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.3168197","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.936471024","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.72861882","MinPartialCharge":"-0.507966645","MolLogP":"4.2587","MolMR":"217.1558","MolWt":"783.068","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"1","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"1","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"compound.6","PAMPA":"","PC1":"1.636964227","PC2":"-0.65406463","PEOE_VSA1":"34.50826658","PEOE_VSA10":"41.85686664","PEOE_VSA11":"0.0","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"128.6236739","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"-5.21","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"128.4583717","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"29.39945839","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"41.37599419","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meL', 'meL', 'meL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 1.1616, 1.1616, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"148.8658936","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"193.1984782","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"28","TPSA":"142.09","T_PAMPA":"","VSA_EState1":"623.7910935","VSA_EState10":"0.0","VSA_EState2":"85.64413867","VSA_EState3":"3.959462102","VSA_EState4":"-3.008493096","VSA_EState5":"-57.63834791","VSA_EState6":"-54.33936259","VSA_EState7":"-46.79362923","VSA_EState8":"-85.36486141","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.374214335"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.31e-16","BCUT2D_CHGLO":"-2.730851261","BCUT2D_LOGPHI":"-1.98e-16","BCUT2D_LOGPLOW":"-2.880143986","BCUT2D_MRHI":"-4.77e-17","BCUT2D_MRLOW":"-1.136161146","BCUT2D_MWHI":"9.6e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.729828197","BertzCT":"3830.12674","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"90.80651841","Chi0n":"84.9492679","Chi0v":"24.9492679","Chi1":"48.26169576","Chi1n":"42.4216257","Chi1v":"12.71070193","Chi2n":"8.780793374","Chi2v":"8.780793374","Chi3n":"5.369894392","Chi3v":"5.369894392","Chi4n":"3.289229627","Chi4v":"3.289229627","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2664378","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"60.43425867","ExactMolWt":"728.4472629","FpDensityMorgan1":"0.826923077","FpDensityMorgan2":"1.403846154","FpDensityMorgan3":"2.019230769","FractionCSP3":"0.684210526","H2O_3DPSA":"134.0","HELM":"PEPTIDE29{S.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE29,PEPTIDE29,1:R1-6:R2$$$","HELM_URL":"PEPTIDE29{<a href=\"/monomers/S/\">S</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE29,PEPTIDE29,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"52","HeavyAtomMolWt":"668.452","ID":"29","Ipc":"3.1999999999999996e+33","Kappa1":"8.683902177","Kappa2":"18.52311617","Kappa3":"10.44758298","LabuteASA":"392.3822314","MDCK":"","MaxAbsEStateIndex":"16.7105346","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.7105346","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.763494412","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.23904524","MinPartialCharge":"-0.507966645","MolLogP":"1.5205","MolMR":"195.532","MolWt":"728.932","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"compound.3L1S","PAMPA":"","PC1":"2.466683078","PC2":"-0.328400882","PEOE_VSA1":"40.43688201","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"67.19478647","PEOE_VSA8":"94.11064176","PEOE_VSA9":"23.00808792","PSA":"","Permeability":"-5.72","RRCK":"-5.72","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"118.5710028","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"115.4562569","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['S', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[-1.2344000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[49.33, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"138.2134134","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"155.3019078","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"29","TPSA":"179.9","T_PAMPA":"","VSA_EState1":"524.6749248","VSA_EState10":"0.0","VSA_EState2":"88.32031767","VSA_EState3":"2.178082643","VSA_EState4":"-2.715569737","VSA_EState5":"-47.6093829","VSA_EState6":"-50.1083985","VSA_EState7":"-37.58924052","VSA_EState8":"-63.65073344","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.2956717"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.02e-16","BCUT2D_CHGLO":"-2.724290328","BCUT2D_LOGPHI":"-1.39e-16","BCUT2D_LOGPLOW":"-2.879655106","BCUT2D_MRHI":"-2.64e-17","BCUT2D_MRLOW":"-1.135773915","BCUT2D_MWHI":"7.88e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.736857411","BertzCT":"3830.12674","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"90.80651841","Chi0n":"84.9492679","Chi0v":"24.9492679","Chi1":"48.26169576","Chi1n":"42.4216257","Chi1v":"12.71070193","Chi2n":"8.780793374","Chi2v":"8.780793374","Chi3n":"5.369894392","Chi3v":"5.369894392","Chi4n":"3.28410055","Chi4v":"3.28410055","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2664378","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"60.43425867","ExactMolWt":"728.4472629","FpDensityMorgan1":"0.826923077","FpDensityMorgan2":"1.384615385","FpDensityMorgan3":"1.961538462","FractionCSP3":"0.684210526","H2O_3DPSA":"150.0","HELM":"PEPTIDE30{L.[Me_dL].[meS].L.[dP].[meY]}$PEPTIDE30,PEPTIDE30,1:R1-6:R2$$$","HELM_URL":"PEPTIDE30{<a 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href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE30,PEPTIDE30,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"52","HeavyAtomMolWt":"668.452","ID":"30","Ipc":"6.659999999999999e+33","Kappa1":"8.683902177","Kappa2":"18.52311617","Kappa3":"10.44758298","LabuteASA":"392.3822314","MDCK":"","MaxAbsEStateIndex":"16.67111493","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.67111493","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.812411351","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.214880513","MinPartialCharge":"-0.507966645","MolLogP":"1.5205","MolMR":"195.532","MolWt":"728.932","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"compound.3L3S","PAMPA":"","PC1":"2.471176594","PC2":"-0.334491507","PEOE_VSA1":"40.43688201","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"67.19478647","PEOE_VSA8":"94.11064176","PEOE_VSA9":"23.00808792","PSA":"","Permeability":"-5.8","RRCK":"-5.8","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"118.5710028","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"115.4562569","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['Caco2', 'RRCK']]","Same_Peptides_ID":"[33]","Same_Peptides_Permeability":"[['-5.48', '-5.81']]","Same_Peptides_Source":"['2012_Rand']","Sequence":"['L', 'Me_dL', 'meS', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, -0.8922000000000003, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"138.2134134","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"155.3019078","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"30","TPSA":"179.9","T_PAMPA":"","VSA_EState1":"524.5507247","VSA_EState10":"0.0","VSA_EState2":"88.37140626","VSA_EState3":"2.093825509","VSA_EState4":"-2.807183717","VSA_EState5":"-47.46948432","VSA_EState6":"-50.37374892","VSA_EState7":"-37.4644677","VSA_EState8":"-63.40107179","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.2956717"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.32e-16","BCUT2D_CHGLO":"-2.733252707","BCUT2D_LOGPHI":"-2.31e-16","BCUT2D_LOGPLOW":"-2.879117716","BCUT2D_MRHI":"-4.32e-17","BCUT2D_MRLOW":"-1.136219945","BCUT2D_MWHI":"1.09e-15","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.746855319","BertzCT":"3830.12674","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"90.80651841","Chi0n":"84.9492679","Chi0v":"24.9492679","Chi1":"48.26169576","Chi1n":"42.4216257","Chi1v":"12.71070193","Chi2n":"8.780793374","Chi2v":"8.780793374","Chi3n":"5.369894392","Chi3v":"5.369894392","Chi4n":"3.289229627","Chi4v":"3.289229627","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2664378","EState_VSA10":"20.60246186","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"61.84610075","ExactMolWt":"728.4472629","FpDensityMorgan1":"0.826923077","FpDensityMorgan2":"1.403846154","FpDensityMorgan3":"2.019230769","FractionCSP3":"0.684210526","H2O_3DPSA":"138.0","HELM":"PEPTIDE31{L.[Me_dL].[meL].S.[dP].[meY]}$PEPTIDE31,PEPTIDE31,1:R1-6:R2$$$","HELM_URL":"PEPTIDE31{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/S/\">S</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE31,PEPTIDE31,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"52","HeavyAtomMolWt":"668.452","ID":"31","Ipc":"3.5500000000000002e+34","Kappa1":"8.683902177","Kappa2":"18.52311617","Kappa3":"10.44758298","LabuteASA":"392.3822314","MDCK":"","MaxAbsEStateIndex":"16.76816943","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.76816943","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.794513825","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.345770377","MinPartialCharge":"-0.507966645","MolLogP":"1.5205","MolMR":"195.532","MolWt":"728.932","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"compound.3L4S","PAMPA":"","PC1":"2.399559558","PC2":"-0.344588006","PEOE_VSA1":"40.43688201","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"67.19478647","PEOE_VSA8":"94.11064176","PEOE_VSA9":"23.00808792","PSA":"","Permeability":"-6.12","RRCK":"-6.12","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"118.5710028","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"115.4562569","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'meL', 'S', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, -1.2344000000000002, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 49.33, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"138.2134134","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"155.3019078","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2011_White","Structurally_Unique_ID":"31","TPSA":"179.9","T_PAMPA":"","VSA_EState1":"524.9954217","VSA_EState10":"0.0","VSA_EState2":"88.32031767","VSA_EState3":"2.170142594","VSA_EState4":"-2.776164305","VSA_EState5":"-47.70558043","VSA_EState6":"-50.28014161","VSA_EState7":"-37.55831308","VSA_EState8":"-63.66568251","VSA_EState9":"0.0","Version":"1.0","Year":"2011","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.2956717"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2011_White.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2012_Rand.csv.jsonl ADDED
@@ -0,0 +1,16 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"111.0","Caco2":"-5.31","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"112.0","HELM":"PEPTIDE32{L.[dP].[meY].L.[Me_dL].[meL]}$PEPTIDE32,PEPTIDE32,1:R1-6:R2$$$","HELM_URL":"PEPTIDE32{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE32,PEPTIDE32,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"32","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"Cpd.1","PAMPA":"","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"-5.31","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"53.7","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK'], ['PAMPA', 'RRCK'], ['Caco2'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[25, 980, 999, 1018, 1027, 1030, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.50', '-4.96'], ['-4.40', '-4.70'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2011_White', '2015_Bockus_1', '2015_Hewitt', '2015_Lewis', '2015_Marelli', '2015_Nielsen', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meL']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 1.1616]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.02e-16","BCUT2D_CHGLO":"-2.724290328","BCUT2D_LOGPHI":"-1.39e-16","BCUT2D_LOGPLOW":"-2.879655106","BCUT2D_MRHI":"-2.64e-17","BCUT2D_MRLOW":"-1.135773915","BCUT2D_MWHI":"7.88e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.736857411","BertzCT":"3830.12674","CHCl3_3DPSA":"147.0","Caco2":"-5.48","Chi0":"90.80651841","Chi0n":"84.9492679","Chi0v":"24.9492679","Chi1":"48.26169576","Chi1n":"42.4216257","Chi1v":"12.71070193","Chi2n":"8.780793374","Chi2v":"8.780793374","Chi3n":"5.369894392","Chi3v":"5.369894392","Chi4n":"3.28410055","Chi4v":"3.28410055","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2664378","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"60.43425867","ExactMolWt":"728.4472629","FpDensityMorgan1":"0.826923077","FpDensityMorgan2":"1.384615385","FpDensityMorgan3":"1.961538462","FractionCSP3":"0.684210526","H2O_3DPSA":"146.0","HELM":"PEPTIDE33{L.[dP].[meY].L.[Me_dL].[meS]}$PEPTIDE33,PEPTIDE33,1:R1-6:R2$$$","HELM_URL":"PEPTIDE33{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meS/\">[meS]</a>}$PEPTIDE33,PEPTIDE33,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"52","HeavyAtomMolWt":"668.452","ID":"33","Ipc":"6.659999999999999e+33","Kappa1":"8.683902177","Kappa2":"18.52311617","Kappa3":"10.44758298","LabuteASA":"392.3822314","MDCK":"","MaxAbsEStateIndex":"16.67111493","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.67111493","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.812411351","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.214880513","MinPartialCharge":"-0.507966645","MolLogP":"1.5205","MolMR":"195.532","MolWt":"728.932","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"Cpd.2","PAMPA":"","PC1":"2.471176594","PC2":"-0.334491507","PEOE_VSA1":"40.43688201","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"67.19478647","PEOE_VSA8":"94.11064176","PEOE_VSA9":"23.00808792","PSA":"","Permeability":"-5.81","RRCK":"-5.81","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"84.3","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"118.5710028","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"115.4562569","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK']]","Same_Peptides_ID":"[30]","Same_Peptides_Permeability":"[['-5.80']]","Same_Peptides_Source":"['2011_White']","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meS']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, -0.8922000000000003]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"138.2134134","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"155.3019078","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"30","TPSA":"179.9","T_PAMPA":"","VSA_EState1":"524.5507247","VSA_EState10":"0.0","VSA_EState2":"88.37140626","VSA_EState3":"2.093825509","VSA_EState4":"-2.807183717","VSA_EState5":"-47.46948432","VSA_EState6":"-50.37374892","VSA_EState7":"-37.4644677","VSA_EState8":"-63.40107179","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.2956717"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.17e-16","BCUT2D_CHGLO":"-2.726963671","BCUT2D_LOGPHI":"-1.93e-16","BCUT2D_LOGPLOW":"-2.885141617","BCUT2D_MRHI":"-4.05e-17","BCUT2D_MRLOW":"-1.135775036","BCUT2D_MWHI":"7.97e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.801902988","BertzCT":"3940.782947","CHCl3_3DPSA":"131.0","Caco2":"","Chi0":"93.30651841","Chi0n":"87.4492679","Chi0v":"25.4492679","Chi1":"49.51169576","Chi1n":"43.6716257","Chi1v":"12.96070193","Chi2n":"9.007855447","Chi2v":"9.007855447","Chi3n":"5.488296091","Chi3v":"5.488296091","Chi4n":"3.393468618","Chi4v":"3.393468618","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.6393627","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"63.17577579","ExactMolWt":"742.4629129","FpDensityMorgan1":"0.830188679","FpDensityMorgan2":"1.433962264","FpDensityMorgan3":"2.018867925","FractionCSP3":"0.692307692","H2O_3DPSA":"127.0","HELM":"PEPTIDE34{L.[dP].[meY].L.[Me_dL].[meT]}$PEPTIDE34,PEPTIDE34,1:R1-6:R2$$$","HELM_URL":"PEPTIDE34{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meT/\">[meT]</a>}$PEPTIDE34,PEPTIDE34,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"53","HeavyAtomMolWt":"680.463","ID":"34","Ipc":"1.77e+36","Kappa1":"8.763092903","Kappa2":"18.7118362","Kappa3":"10.92516072","LabuteASA":"401.5571145","MDCK":"","MaxAbsEStateIndex":"16.77741123","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.77741123","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.83029977","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.340305683","MinPartialCharge":"-0.507966645","MolLogP":"1.909","MolMR":"200.127","MolWt":"742.959","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"296","Original_Name_in_Source_Literature":"Cpd.3","PAMPA":"","PC1":"2.179377855","PC2":"-0.424740742","PEOE_VSA1":"40.43688201","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"74.04667859","PEOE_VSA8":"98.22291743","PEOE_VSA9":"21.15836214","PSA":"","Permeability":"-5.33","RRCK":"-5.33","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"64.2","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"121.3125199","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"128.3881671","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meT']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, -0.5037]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 40.54]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.7344462","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"164.8953171","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"34","TPSA":"179.9","T_PAMPA":"","VSA_EState1":"543.8765373","VSA_EState10":"0.0","VSA_EState2":"89.0141107","VSA_EState3":"2.091470711","VSA_EState4":"-2.832495509","VSA_EState5":"-48.21667883","VSA_EState6":"-51.16869033","VSA_EState7":"-44.22484669","VSA_EState8":"-63.78940737","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.296424734"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.2e-16","BCUT2D_CHGLO":"-2.740985206","BCUT2D_LOGPHI":"-2.16e-16","BCUT2D_LOGPLOW":"-2.881260457","BCUT2D_MRHI":"-1.23e-16","BCUT2D_MRLOW":"-1.135822616","BCUT2D_MWHI":"2.1e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.900394288","BertzCT":"4137.809889","CHCl3_3DPSA":"122.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.635023208","Chi3v":"5.635023208","Chi4n":"3.472738882","Chi4v":"3.472738882","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"23.3850625","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.22761035","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.833333333","FpDensityMorgan2":"1.444444444","FpDensityMorgan3":"2.037037037","FractionCSP3":"0.707317073","H2O_3DPSA":"125.0","HELM":"PEPTIDE35{L.[dP].[meY].L.[Me_dL].[meI]}$PEPTIDE35,PEPTIDE35,1:R1-6:R2$$$","HELM_URL":"PEPTIDE35{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meI/\">[meI]</a>}$PEPTIDE35,PEPTIDE35,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"35","Ipc":"7.08e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"10.96458139","LabuteASA":"415.0259768","MDCK":"","MaxAbsEStateIndex":"17.0640012","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.0640012","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.859217191","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.530117545","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"Cpd.4","PAMPA":"","PC1":"2.268960155","PC2":"-1.03695678","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"73.27289926","PEOE_VSA7":"73.08874416","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"-5.49","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"39.7","RingCount":"3","SMILES":"CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meI']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 1.1616]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"35","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.9562158","VSA_EState10":"0.0","VSA_EState2":"89.8693333","VSA_EState3":"-1.838897063","VSA_EState4":"-2.87304138","VSA_EState5":"-56.2891894","VSA_EState6":"-52.38837164","VSA_EState7":"-44.75533726","VSA_EState8":"-70.93071237","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.724613892","BCUT2D_LOGPHI":"-1.49e-16","BCUT2D_LOGPLOW":"-2.872098063","BCUT2D_MRHI":"-9.5e-17","BCUT2D_MRLOW":"-1.135778192","BCUT2D_MWHI":"5.74e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.716350761","BertzCT":"3801.960284","CHCl3_3DPSA":"108.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.70103559","Chi1n":"42.30925326","Chi1v":"12.50657778","Chi2n":"8.678731301","Chi2v":"8.678731301","Chi3n":"5.273219809","Chi3v":"5.273219809","Chi4n":"3.194801897","Chi4v":"3.194801897","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.5593446","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"60.37381757","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.843137255","FpDensityMorgan2":"1.431372549","FpDensityMorgan3":"2.019607843","FractionCSP3":"0.684210526","H2O_3DPSA":"110.0","HELM":"PEPTIDE36{L.[dP].[meY].L.[Me_dL].[meA]}$PEPTIDE36,PEPTIDE36,1:R1-6:R2$$$","HELM_URL":"PEPTIDE36{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE36,PEPTIDE36,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"36","Ipc":"4.0900000000000003e+34","Kappa1":"8.308622705","Kappa2":"17.85842563","Kappa3":"10.44532482","LabuteASA":"387.5013274","MDCK":"","MaxAbsEStateIndex":"16.63259641","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.63259641","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.807313596","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.180016567","MinPartialCharge":"-0.507966645","MolLogP":"2.5481","MolMR":"194.1202","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"Cpd.5","PAMPA":"","PC1":"3.426665978","PC2":"-1.110082476","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"74.04667859","PEOE_VSA8":"98.22291743","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"-5.26","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"47.1","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"114.8329532","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'RRCK']]","Same_Peptides_ID":"[2326]","Same_Peptides_Permeability":"[['-5.03', '-5.19']]","Same_Peptides_Source":"['2018_Naylor']","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"163.5245585","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"36","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"524.0940749","VSA_EState10":"0.0","VSA_EState2":"88.10273269","VSA_EState3":"-1.451476877","VSA_EState4":"-2.800021964","VSA_EState5":"-47.27036256","VSA_EState6":"-50.16251942","VSA_EState7":"-37.35027257","VSA_EState8":"-63.16215421","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.373767819"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.19e-16","BCUT2D_CHGLO":"-2.725288373","BCUT2D_LOGPHI":"-1.18e-16","BCUT2D_LOGPLOW":"-2.875466587","BCUT2D_MRHI":"4.21e-17","BCUT2D_MRLOW":"-1.135770192","BCUT2D_MWHI":"1.32e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.172134112","BertzCT":"4430.286058","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"98.27062002","Chi0n":"91.9492679","Chi0v":"27.9492679","Chi1":"52.91446687","Chi1n":"46.1716257","Chi1v":"14.46070193","Chi2n":"10.00785545","Chi2v":"10.00785545","Chi3n":"6.118683581","Chi3v":"6.118683581","Chi4n":"3.7861027","Chi4v":"3.7861027","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"303.5630156","EState_VSA10":"27.49733817","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"60.43425867","ExactMolWt":"804.478563","FpDensityMorgan1":"0.706896552","FpDensityMorgan2":"1.155172414","FpDensityMorgan3":"1.620689655","FractionCSP3":"0.590909091","H2O_3DPSA":"151.0","HELM":"PEPTIDE37{L.[dP].[meY].L.[Me_dL].[meY]}$PEPTIDE37,PEPTIDE37,1:R1-6:R2$$$","HELM_URL":"PEPTIDE37{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE37,PEPTIDE37,1:R1-6:R2$$$","HallKierAlpha":"-5.14","HeavyAtomCount":"58","HeavyAtomMolWt":"740.518","ID":"37","Ipc":"6.57e+39","Kappa1":"9.895634293","Kappa2":"20.01897068","Kappa3":"11.49902975","LabuteASA":"433.0592076","MDCK":"","MaxAbsEStateIndex":"17.14669089","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.14669089","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.841957729","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.385867472","MinPartialCharge":"-0.507966645","MolLogP":"3.4765","MolMR":"220.257","MolWt":"805.03","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"318","Original_Name_in_Source_Literature":"Cpd.6","PAMPA":"","PC1":"2.020150332","PC2":"0.614043843","PEOE_VSA1":"40.43688201","PEOE_VSA10":"47.60637848","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"2.862399314","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"65.28102753","PEOE_VSA7":"84.84307538","PEOE_VSA8":"103.2250838","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-5.89","RRCK":"-5.89","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"72.6","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"124.054037","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","SMR_VSA7":"59.46625264","SMR_VSA8":"0","SMR_VSA9":"11.49902367","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"11.49902367","SlogP_VSA12":"0.0","SlogP_VSA2":"131.6544282","SlogP_VSA3":"41.51307291","SlogP_VSA4":"17.68187306","SlogP_VSA5":"166.3483936","SlogP_VSA6":"48.33934966","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"37","TPSA":"179.9","T_PAMPA":"","VSA_EState1":"570.0708857","VSA_EState10":"0.0","VSA_EState2":"90.75669923","VSA_EState3":"2.393632159","VSA_EState4":"-5.769081422","VSA_EState5":"-50.2769808","VSA_EState6":"-60.93772943","VSA_EState7":"-44.32658705","VSA_EState8":"-58.41083843","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"2","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"2","fr_phenol_noOrthoHbond":"2","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.282071745"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.9e-16","BCUT2D_CHGLO":"-2.725300562","BCUT2D_LOGPHI":"-1.5e-16","BCUT2D_LOGPLOW":"-2.875470907","BCUT2D_MRHI":"-2.62e-17","BCUT2D_MRLOW":"-1.135770193","BCUT2D_MWHI":"1.04e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.166188156","BertzCT":"4407.133439","CHCl3_3DPSA":"134.0","Caco2":"","Chi0":"97.56351324","Chi0n":"91.54101961","Chi0v":"27.54101961","Chi1":"52.37646207","Chi1n":"46.05925326","Chi1v":"14.25657778","Chi2n":"9.803731301","Chi2v":"9.803731301","Chi3n":"6.016621508","Chi3v":"6.016621508","Chi4n":"3.735071664","Chi4v":"3.735071664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"303.8559225","EState_VSA10":"27.49733817","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"60.37381757","ExactMolWt":"788.4836484","FpDensityMorgan1":"0.736842105","FpDensityMorgan2":"1.245614035","FpDensityMorgan3":"1.789473684","FractionCSP3":"0.590909091","H2O_3DPSA":"131.0","HELM":"PEPTIDE38{L.[dP].[meY].L.[Me_dL].[meF]}$PEPTIDE38,PEPTIDE38,1:R1-6:R2$$$","HELM_URL":"PEPTIDE38{<a 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href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE38,PEPTIDE38,1:R1-6:R2$$$","HallKierAlpha":"-4.94","HeavyAtomCount":"57","HeavyAtomMolWt":"724.519","ID":"38","Ipc":"1.36e+39","Kappa1":"9.57489518","Kappa2":"19.96325386","Kappa3":"11.57059312","LabuteASA":"428.1783036","MDCK":"","MaxAbsEStateIndex":"17.11516196","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.11516196","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.838472037","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.369875736","MinPartialCharge":"-0.507966645","MolLogP":"3.7709","MolMR":"218.5922","MolWt":"789.031","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"312","Original_Name_in_Source_Literature":"Cpd.7","PAMPA":"","PC1":"2.557118151","PC2":"0.476675462","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"72.75823796","PEOE_VSA8":"103.2250838","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.24","RRCK":"-5.24","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"59.8","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"120.3159874","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"41.51307291","SlogP_VSA4":"17.68187306","SlogP_VSA5":"167.7191521","SlogP_VSA6":"54.38176837","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"38","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"570.0347239","VSA_EState10":"0.0","VSA_EState2":"90.65248509","VSA_EState3":"-1.564710995","VSA_EState4":"-5.731884849","VSA_EState5":"-48.29663594","VSA_EState6":"-62.55551816","VSA_EState7":"-44.23100858","VSA_EState8":"-58.30745049","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.330803581"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.5e-16","BCUT2D_CHGLO":"-2.725052187","BCUT2D_LOGPHI":"-9.66e-17","BCUT2D_LOGPLOW":"-2.875352851","BCUT2D_MRHI":"7.83e-17","BCUT2D_MRLOW":"-1.135770168","BCUT2D_MWHI":"1.48e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.71900369","BertzCT":"4815.826682","CHCl3_3DPSA":"131.0","Caco2":"","Chi0":"100.295564","Chi0n":"93.9882332","Chi0v":"28.9882332","Chi1":"54.28714567","Chi1n":"47.45368045","Chi1v":"15.20379138","Chi2n":"10.6259449","Chi2v":"10.6259449","Chi3n":"6.713835104","Chi3v":"6.713835104","Chi4n":"4.25138356","Chi4v":"4.25138356","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"319.8663272","EState_VSA10":"31.60961384","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.67338398","ExactMolWt":"827.4945474","FpDensityMorgan1":"0.783333333","FpDensityMorgan2":"1.366666667","FpDensityMorgan3":"2.0","FractionCSP3":"0.565217391","H2O_3DPSA":"130.0","HELM":"PEPTIDE39{L.[dP].[meY].L.[Me_dL].[meW]}$PEPTIDE39,PEPTIDE39,1:R1-6:R2$$$","HELM_URL":"PEPTIDE39{<a 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href=\"/monomers/meW/\">[meW]</a>}$PEPTIDE39,PEPTIDE39,1:R1-6:R2$$$","HallKierAlpha":"-5.4","HeavyAtomCount":"60","HeavyAtomMolWt":"762.548","ID":"39","Ipc":"5.99e+41","Kappa1":"10.2679863","Kappa2":"19.77427156","Kappa3":"10.66389627","LabuteASA":"445.5321557","MDCK":"","MaxAbsEStateIndex":"17.31774284","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.31774284","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"0.819094254","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.400803171","MinPartialCharge":"-0.507966645","MolLogP":"4.2522","MolMR":"230.4489","MolWt":"828.068","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"1","NumAromaticRings":"3","NumHAcceptors":"7","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"Cpd.8","PAMPA":"","PC1":"2.563831146","PC2":"3.158763706","PEOE_VSA1":"40.30507709","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"78.80065667","PEOE_VSA8":"120.3009039","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-6.66","RRCK":"-6.66","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"37.1","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"121.7278295","SMR_VSA10":"46.34600331","SMR_VSA2":"1.431199657","SMR_VSA3":"35.1962689","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","SMR_VSA7":"65.63914786","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meW']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 1.8394999999999997]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 36.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"130.0914236","SlogP_VSA3":"41.51307291","SlogP_VSA4":"17.68187306","SlogP_VSA5":"167.7191521","SlogP_VSA6":"54.51224487","SlogP_VSA7":"4.235526235","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"39","TPSA":"175.46","T_PAMPA":"","VSA_EState1":"583.5615135","VSA_EState10":"0.0","VSA_EState2":"90.70456965","VSA_EState3":"-3.698066534","VSA_EState4":"-7.463339463","VSA_EState5":"-48.44021593","VSA_EState6":"-58.92037607","VSA_EState7":"-46.88767625","VSA_EState8":"-58.52307553","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.236456101"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.66e-16","BCUT2D_CHGLO":"-2.724044377","BCUT2D_LOGPHI":"-1.45e-16","BCUT2D_LOGPLOW":"-2.873999484","BCUT2D_MRHI":"6.04e-17","BCUT2D_MRLOW":"-1.135769919","BCUT2D_MWHI":"1.24e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.775713004","BertzCT":"3944.228238","CHCl3_3DPSA":"175.0","Caco2":"-6.44","Chi0":"92.38386868","Chi0n":"85.85751619","Chi0v":"25.85751619","Chi1":"49.18241607","Chi1n":"42.87574984","Chi1v":"13.16482607","Chi2n":"9.09118878","Chi2v":"9.09118878","Chi3n":"5.493683581","Chi3v":"5.493683581","Chi4n":"3.400844547","Chi4v":"3.400844547","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.0496827","EState_VSA10":"26.80884113","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"60.43425867","ExactMolWt":"756.4421775","FpDensityMorgan1":"0.851851852","FpDensityMorgan2":"1.407407407","FpDensityMorgan3":"1.981481481","FractionCSP3":"0.666666667","H2O_3DPSA":"173.0","HELM":"PEPTIDE40{L.[dP].[meY].L.[Me_dL].[meD]}$PEPTIDE40,PEPTIDE40,1:R1-6:R2$$$","HELM_URL":"PEPTIDE40{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meD/\">[meD]</a>}$PEPTIDE40,PEPTIDE40,1:R1-6:R2$$$","HallKierAlpha":"-4.69","HeavyAtomCount":"54","HeavyAtomMolWt":"696.462","ID":"40","Ipc":"9.999999999999999e+35","Kappa1":"9.28839577","Kappa2":"19.06503638","Kappa3":"11.1692901","LabuteASA":"402.9086956","MDCK":"","MaxAbsEStateIndex":"16.7252776","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.7252776","MaxPartialCharge":"0.30548882","MinAbsEStateIndex":"1.827132523","MinAbsPartialCharge":"0.30548882","MinEStateIndex":"-7.309283031","MinPartialCharge":"-0.507966645","MolLogP":"2.0029","MolMR":"200.699","MolWt":"756.942","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"300","Original_Name_in_Source_Literature":"Cpd.9","PAMPA":"","PC1":"2.255251788","PC2":"-1.141252729","PEOE_VSA1":"40.43688201","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"2.862399314","PEOE_VSA14":"5.969305288","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"67.19478647","PEOE_VSA8":"96.85215887","PEOE_VSA9":"20.08051046","PSA":"","Permeability":"-6.34","RRCK":"-6.34","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"74.8","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.36554","SMR_VSA10":"41.41238366","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meD']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, -0.2955000000000001]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 37.38]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"136.1925338","SlogP_VSA3":"39.93468519","SlogP_VSA4":"17.68187306","SlogP_VSA5":"161.6748327","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"1.431199657","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"40","TPSA":"196.97","T_PAMPA":"","VSA_EState1":"525.4687581","VSA_EState10":"0.0","VSA_EState2":"102.5330491","VSA_EState3":"1.741903473","VSA_EState4":"-2.827887846","VSA_EState5":"-51.82002369","VSA_EState6":"-50.97724148","VSA_EState7":"-44.06704935","VSA_EState8":"-57.8848417","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"1","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"1","fr_COO2":"1","fr_C_O":"7","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.276143144"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.06e-16","BCUT2D_CHGLO":"-2.733184791","BCUT2D_LOGPHI":"-2.34e-16","BCUT2D_LOGPLOW":"-2.875652674","BCUT2D_MRHI":"-9.8e-17","BCUT2D_MRLOW":"-1.135779191","BCUT2D_MWHI":"2.27e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.877688175","BertzCT":"4204.843531","CHCl3_3DPSA":"143.0","Caco2":"-7.05","Chi0":"99.1767619","Chi0n":"93.4882332","Chi0v":"26.4882332","Chi1":"52.39441126","Chi1n":"46.67728725","Chi1v":"13.48018458","Chi2n":"9.1655347","Chi2v":"9.1655347","Chi3n":"5.572523208","Chi3v":"5.572523208","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"293.0428039","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.3097774","ExactMolWt":"769.5101975","FpDensityMorgan1":"0.854545455","FpDensityMorgan2":"1.436363636","FpDensityMorgan3":"2.036363636","FractionCSP3":"0.707317073","H2O_3DPSA":"141.0","HELM":"PEPTIDE41{L.[dP].[meY].L.[Me_dL].[meK]}$PEPTIDE41,PEPTIDE41,1:R1-6:R2$$$","HELM_URL":"PEPTIDE41{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meK/\">[meK]</a>}$PEPTIDE41,PEPTIDE41,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"55","HeavyAtomMolWt":"702.493","ID":"41","Ipc":"1.63e+39","Kappa1":"8.778266504","Kappa2":"20.64099247","Kappa3":"12.14323561","LabuteASA":"421.8869512","MDCK":"","MaxAbsEStateIndex":"17.04709041","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.04709041","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.738446543","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.522950477","MinPartialCharge":"-0.507966645","MolLogP":"2.6572","MolMR":"211.3516","MolWt":"770.029","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"308","Original_Name_in_Source_Literature":"Cpd.10","PAMPA":"","PC1":"1.739344429","PC2":"-0.684021243","PEOE_VSA1":"41.0477908","PEOE_VSA10":"44.6805508","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"92.81042086","PEOE_VSA8":"105.0767102","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.56","RRCK":"-6.56","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"56.5","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"124.5104301","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.40159003","SMR_VSA5":"134.5750316","SMR_VSA6":"33.92120007","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'meK']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 0.2444999999999998]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 46.33]","SlogP_VSA1":"16.33934368","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"131.61128","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"182.6452339","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"41","TPSA":"185.69","T_PAMPA":"","VSA_EState1":"591.1799741","VSA_EState10":"0.0","VSA_EState2":"89.85616771","VSA_EState3":"-1.832717304","VSA_EState4":"-4.616325279","VSA_EState5":"-49.36145555","VSA_EState6":"-52.35352159","VSA_EState7":"-57.66415071","VSA_EState8":"-64.45797138","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233964328"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.45e-16","BCUT2D_CHGLO":"-2.734243167","BCUT2D_LOGPHI":"-2.72e-16","BCUT2D_LOGPLOW":"-2.875576093","BCUT2D_MRHI":"-1.28e-16","BCUT2D_MRLOW":"-1.135778809","BCUT2D_MWHI":"5.61e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.88859032","BertzCT":"4314.782357","CHCl3_3DPSA":"134.0","Caco2":"","Chi0":"101.6767619","Chi0n":"95.9882332","Chi0v":"26.9882332","Chi1":"53.60573613","Chi1n":"47.95368045","Chi1v":"13.70379138","Chi2n":"9.277338099","Chi2v":"9.277338099","Chi3n":"5.628424907","Chi3v":"5.628424907","Chi4n":"3.450522514","Chi4v":"3.450522514","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"299.6087272","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"70.01021099","ExactMolWt":"783.5258475","FpDensityMorgan1":"0.857142857","FpDensityMorgan2":"1.446428571","FpDensityMorgan3":"2.053571429","FractionCSP3":"0.714285714","H2O_3DPSA":"132.0","HELM":"PEPTIDE42{L.[dP].[meY].L.[Me_dL].[Me_Lys(Me)]}$PEPTIDE42,PEPTIDE42,1:R1-6:R2$$$","HELM_URL":"PEPTIDE42{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_Lys(Me)/\">[Me_Lys(Me)]</a>}$PEPTIDE42,PEPTIDE42,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"56","HeavyAtomMolWt":"714.504","ID":"42","Ipc":"1.6799999999999999e+41","Kappa1":"8.86462668","Kappa2":"21.35993652","Kappa3":"12.39913182","LabuteASA":"431.2137492","MDCK":"","MaxAbsEStateIndex":"17.13417719","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.13417719","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.800946543","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.578425683","MinPartialCharge":"-0.507966645","MolLogP":"2.9179","MolMR":"216.2239","MolWt":"784.056","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"Cpd.11","PAMPA":"","PC1":"1.524105617","PC2":"-1.072907393","PEOE_VSA1":"40.63788717","PEOE_VSA10":"43.26870872","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"99.78624776","PEOE_VSA8":"109.1889859","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.63","RRCK":"-6.63","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"59.7","RingCount":"3","SMILES":"CNCCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"127.2108637","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"17.68187306","SMR_VSA5":"134.5750316","SMR_VSA6":"40.89702697","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'Me_Lys(Me)']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 0.5052000000000001]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 32.34]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"138.5871069","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"186.7575096","SlogP_VSA6":"24.16967483","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"42","TPSA":"171.7","T_PAMPA":"","VSA_EState1":"609.1326524","VSA_EState10":"0.0","VSA_EState2":"90.10968287","VSA_EState3":"-3.69899358","VSA_EState4":"-2.894005493","VSA_EState5":"-49.71980172","VSA_EState6":"-52.71424461","VSA_EState7":"-58.37631589","VSA_EState8":"-69.83897398","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.221482232"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.82634184","BCUT2D_LOGPHI":"-2.68e-16","BCUT2D_LOGPLOW":"-2.878664481","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.174129446","BCUT2D_MWHI":"1.13e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.222441745","BertzCT":"4455.918792","CHCl3_3DPSA":"125.0","Caco2":"","Chi0":"103.0994116","Chi0n":"97.54101961","Chi0v":"27.54101961","Chi1":"54.45103559","Chi1n":"49.05925326","Chi1v":"14.25657778","Chi2n":"9.803731301","Chi2v":"9.803731301","Chi3n":"6.016621508","Chi3v":"6.016621508","Chi4n":"3.735071664","Chi4v":"3.735071664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"305.8389596","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"794.5305986","FpDensityMorgan1":"0.754385965","FpDensityMorgan2":"1.315789474","FpDensityMorgan3":"1.912280702","FractionCSP3":"0.727272727","H2O_3DPSA":"127.0","HELM":"PEPTIDE43{L.[dP].[meY].L.[Me_dL].[Me_Cha]}$PEPTIDE43,PEPTIDE43,1:R1-6:R2$$$","HELM_URL":"PEPTIDE43{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_Cha/\">[Me_Cha]</a>}$PEPTIDE43,PEPTIDE43,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"57","HeavyAtomMolWt":"724.519","ID":"43","Ipc":"9.849999999999999e+41","Kappa1":"8.967169427","Kappa2":"20.50328587","Kappa3":"11.94240242","LabuteASA":"438.7348539","MDCK":"","MaxAbsEStateIndex":"17.33460675","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.33460675","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.884088731","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.666945767","MinPartialCharge":"-0.507966645","MolLogP":"4.4986","MolMR":"219.6382","MolWt":"795.079","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"318","Original_Name_in_Source_Literature":"Cpd.12","PAMPA":"","PC1":"1.137517407","PC2":"-0.753340076","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.06081463","PEOE_VSA7":"79.46166906","PEOE_VSA8":"111.930503","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.74","RRCK":"-6.74","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"12.2","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"128.5405387","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"153.6938063","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'RRCK']]","Same_Peptides_ID":"[2330]","Same_Peptides_Permeability":"[['-6.18', '-5.63']]","Same_Peptides_Source":"['2018_Naylor']","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'Me_Cha']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 2.0859]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"208.6178014","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"43","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"626.4044527","VSA_EState10":"0.0","VSA_EState2":"90.81308168","VSA_EState3":"-1.95084566","VSA_EState4":"-2.906099027","VSA_EState5":"-56.79745965","VSA_EState6":"-53.13930629","VSA_EState7":"-75.04223132","VSA_EState8":"-59.88159248","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.314806157"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
13
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.798582423","BCUT2D_LOGPHI":"-2.39e-16","BCUT2D_LOGPLOW":"-2.885674314","BCUT2D_MRHI":"-1.54e-16","BCUT2D_MRLOW":"-1.135788076","BCUT2D_MWHI":"-2e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.198858056","BertzCT":"4516.581318","CHCl3_3DPSA":"125.0","Caco2":"","Chi0":"104.6767619","Chi0n":"98.9882332","Chi0v":"27.9882332","Chi1":"55.31706099","Chi1n":"49.73007366","Chi1v":"14.42739817","Chi2n":"9.849551695","Chi2v":"9.849551695","Chi3n":"6.019736803","Chi3v":"6.019736803","Chi4n":"3.695830161","Chi4v":"3.695830161","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.5896409","EState_VSA10":"34.35113095","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"63.11533468","ExactMolWt":"809.5414976","FpDensityMorgan1":"0.75862069","FpDensityMorgan2":"1.327586207","FpDensityMorgan3":"1.931034483","FractionCSP3":"0.727272727","H2O_3DPSA":"128.0","HELM":"PEPTIDE44{L.[dP].[meY].L.[Me_dL].[Mono3]}$PEPTIDE44,PEPTIDE44,1:R1-6:R2$$$","HELM_URL":"PEPTIDE44{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Mono3/\">[Mono3]</a>}$PEPTIDE44,PEPTIDE44,1:R1-6:R2$$$","HallKierAlpha":"-4.2","HeavyAtomCount":"58","HeavyAtomMolWt":"738.526","ID":"44","Ipc":"6.53e+42","Kappa1":"9.183080958","Kappa2":"21.17321632","Kappa3":"12.17123419","LabuteASA":"445.8996581","MDCK":"","MaxAbsEStateIndex":"17.31931552","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.31931552","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.887947952","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.641385904","MinPartialCharge":"-0.507966645","MolLogP":"3.4042","MolMR":"223.3542","MolWt":"810.094","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"324","Original_Name_in_Source_Literature":"Cpd.13","PAMPA":"","PC1":"0.427727847","PC2":"-0.793137612","PEOE_VSA1":"40.22798355","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.56911502","PEOE_VSA7":"99.30728054","PEOE_VSA8":"119.7981212","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"-6.15","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"47.9","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"129.9112973","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"35.11917536","SMR_VSA4":"17.68187306","SMR_VSA5":"140.9479565","SMR_VSA6":"46.91491944","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'Mono3']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 0.9914999999999998]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 23.550000000000004]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"149.5049091","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"197.2427101","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"44","TPSA":"162.91","T_PAMPA":"","VSA_EState1":"633.839968","VSA_EState10":"0.0","VSA_EState2":"88.61954628","VSA_EState3":"-1.946499024","VSA_EState4":"-2.910331284","VSA_EState5":"-50.08843986","VSA_EState6":"-53.10867925","VSA_EState7":"-61.90341714","VSA_EState8":"-78.00214775","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.306683959"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
14
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.13e-16","BCUT2D_CHGLO":"-2.757724302","BCUT2D_LOGPHI":"-2.31e-16","BCUT2D_LOGPLOW":"-2.877231919","BCUT2D_MRHI":"-9.86e-17","BCUT2D_MRLOW":"-1.135769931","BCUT2D_MWHI":"7.18e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.17761467","BertzCT":"4518.928344","CHCl3_3DPSA":"122.0","Caco2":"","Chi0":"103.7541122","Chi0n":"97.39648149","Chi0v":"28.39648149","Chi1":"54.9777446","Chi1n":"48.9341978","Chi1v":"14.63152232","Chi2n":"10.04290086","Chi2v":"10.04290086","Chi3n":"6.162054933","Chi3v":"6.162054933","Chi4n":"3.789810999","Chi4v":"3.789810999","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"310.999961","EState_VSA10":"27.49733817","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.22761035","ExactMolWt":"823.5207622","FpDensityMorgan1":"0.779661017","FpDensityMorgan2":"1.338983051","FpDensityMorgan3":"1.93220339","FractionCSP3":"0.704545455","H2O_3DPSA":"123.0","HELM":"PEPTIDE45{L.[dP].[meY].L.[Me_dL].[Mono4]}$PEPTIDE45,PEPTIDE45,1:R1-6:R2$$$","HELM_URL":"PEPTIDE45{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Mono4/\">[Mono4]</a>}$PEPTIDE45,PEPTIDE45,1:R1-6:R2$$$","HallKierAlpha":"-4.69","HeavyAtomCount":"59","HeavyAtomMolWt":"754.525","ID":"45","Ipc":"6.550000000000001e+42","Kappa1":"9.674347823","Kappa2":"21.01763539","Kappa3":"12.18799654","LabuteASA":"447.2512392","MDCK":"","MaxAbsEStateIndex":"17.22610879","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.22610879","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.885274479","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.617245692","MinPartialCharge":"-0.507966645","MolLogP":"2.9308","MolMR":"223.4942","MolWt":"824.077","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"Cpd.14","PAMPA":"","PC1":"0.915132436","PC2":"-0.81290661","PEOE_VSA1":"40.22798355","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"86.31356117","PEOE_VSA8":"123.5534638","PEOE_VSA9":"20.08051046","PSA":"","Permeability":"-5.84","RRCK":"-5.84","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"45.6","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"131.9643173","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.11917536","SMR_VSA4":"17.68187306","SMR_VSA5":"140.9479565","SMR_VSA6":"40.41805975","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'Mono4']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, 0.5180999999999996]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 40.620000000000005]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"148.9152292","SlogP_VSA3":"39.93468519","SlogP_VSA4":"17.68187306","SlogP_VSA5":"194.501193","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"45","TPSA":"179.98","T_PAMPA":"","VSA_EState1":"612.5558847","VSA_EState10":"0.0","VSA_EState2":"104.2181222","VSA_EState3":"-1.933961166","VSA_EState4":"-2.906531209","VSA_EState5":"-54.37016437","VSA_EState6":"-52.9524617","VSA_EState7":"-61.61824604","VSA_EState8":"-71.07597575","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.322515317"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
15
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.36e-16","BCUT2D_CHGLO":"-2.755322032","BCUT2D_LOGPHI":"-2.91e-16","BCUT2D_LOGPLOW":"-2.891527575","BCUT2D_MRHI":"-6.72e-17","BCUT2D_MRLOW":"-1.135773779","BCUT2D_MWHI":"8.24e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.188095788","BertzCT":"4429.593053","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"102.8838687","Chi0n":"96.89648149","Chi0v":"27.89648149","Chi1":"54.52416778","Chi1n":"48.63832195","Chi1v":"14.33564646","Chi2n":"9.780737912","Chi2v":"9.780737912","Chi3n":"5.97628257","Chi3v":"5.97628257","Chi4n":"3.65932122","Chi4v":"3.65932122","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"305.5888367","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"64.48609324","ExactMolWt":"811.5207622","FpDensityMorgan1":"0.810344828","FpDensityMorgan2":"1.379310345","FpDensityMorgan3":"1.982758621","FractionCSP3":"0.720930233","H2O_3DPSA":"127.0","HELM":"PEPTIDE46{L.[dP].[meY].L.[Me_dL].[Me_Abu(morpholino)]}$PEPTIDE46,PEPTIDE46,1:R1-6:R2$$$","HELM_URL":"PEPTIDE46{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_Abu(morpholino)/\">[Me_Abu(morpholino)]</a>}$PEPTIDE46,PEPTIDE46,1:R1-6:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"58","HeavyAtomMolWt":"742.514","ID":"46","Ipc":"6.86e+41","Kappa1":"9.462018142","Kappa2":"21.14518828","Kappa3":"12.15196514","LabuteASA":"441.8383202","MDCK":"","MaxAbsEStateIndex":"17.26375767","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.26375767","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.879275888","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.601902432","MinPartialCharge":"-0.507966645","MolLogP":"2.2505","MolMR":"220.3222","MolWt":"812.066","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"3","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"324","Original_Name_in_Source_Literature":"Cpd.15","PAMPA":"","PC1":"1.342224983","PC2":"-1.202388771","PEOE_VSA1":"40.06493677","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.66713284","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"73.56771137","PEOE_VSA8":"124.5672893","PEOE_VSA9":"32.30859027","PSA":"","Permeability":"-5.92","RRCK":"-5.92","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"48.7","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN2CCOCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"131.9066431","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"35.11917536","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"60.03288992","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'Me_Abu(morpholino)']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, -0.1621999999999992]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 32.78]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"162.6228796","SlogP_VSA3":"39.87701096","SlogP_VSA4":"17.68187306","SlogP_VSA5":"175.3824183","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"46","TPSA":"172.14","T_PAMPA":"","VSA_EState1":"618.8978132","VSA_EState10":"0.0","VSA_EState2":"88.56962026","VSA_EState3":"-1.898067409","VSA_EState4":"-2.898808508","VSA_EState5":"-49.83121067","VSA_EState6":"-52.85152501","VSA_EState7":"-45.86509104","VSA_EState8":"-87.37273081","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"1","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.303423463"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
16
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.09e-16","BCUT2D_CHGLO":"-2.727034507","BCUT2D_LOGPHI":"-1.7e-16","BCUT2D_LOGPLOW":"-2.879044827","BCUT2D_MRHI":"1.12e-17","BCUT2D_MRLOW":"-1.135769874","BCUT2D_MWHI":"1.38e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.167504623","BertzCT":"4431.698255","CHCl3_3DPSA":"146.0","Caco2":"","Chi0":"101.9612189","Chi0n":"95.30472978","Chi0v":"28.30472978","Chi1":"54.18485138","Chi1n":"47.84244609","Chi1v":"14.53977061","Chi2n":"9.974087078","Chi2v":"9.974087078","Chi3n":"6.118600699","Chi3v":"6.118600699","Chi4n":"3.753302058","Chi4v":"3.753302058","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"304.9991567","EState_VSA10":"24.75582106","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"67.22761035","ExactMolWt":"825.5000267","FpDensityMorgan1":"0.830508475","FpDensityMorgan2":"1.389830508","FpDensityMorgan3":"1.983050847","FractionCSP3":"0.697674419","H2O_3DPSA":"147.0","HELM":"PEPTIDE47{L.[dP].[meY].L.[Me_dL].[Mono5]}$PEPTIDE47,PEPTIDE47,1:R1-6:R2$$$","HELM_URL":"PEPTIDE47{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Mono5/\">[Mono5]</a>}$PEPTIDE47,PEPTIDE47,1:R1-6:R2$$$","HallKierAlpha":"-4.73","HeavyAtomCount":"59","HeavyAtomMolWt":"758.513","ID":"47","Ipc":"1.19e+42","Kappa1":"9.972237622","Kappa2":"20.98990958","Kappa3":"12.16894058","LabuteASA":"443.1899013","MDCK":"","MaxAbsEStateIndex":"17.17055094","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.17055094","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.876602415","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.577762221","MinPartialCharge":"-0.507966645","MolLogP":"1.7771","MolMR":"220.4622","MolWt":"826.049","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"Cpd.16","PAMPA":"","PC1":"1.780291363","PC2":"-1.076979509","PEOE_VSA1":"44.96484651","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"67.19478647","PEOE_VSA8":"109.8458782","PEOE_VSA9":"44.1645494","PSA":"","Permeability":"-6.2","RRCK":"-6.2","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"47.9","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N2CCOCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"133.9596632","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.11917536","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"53.53603024","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meY', 'L', 'Me_dL', 'Mono5']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995, 1.1616, -0.6355999999999993]","Sequence_TPSA":"[29.1, 20.31, 40.540000000000006, 29.1, 20.31, 49.85000000000001]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"162.0331997","SlogP_VSA3":"44.67154814","SlogP_VSA4":"17.68187306","SlogP_VSA5":"172.6409012","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2012_Rand","Structurally_Unique_ID":"47","TPSA":"189.21","T_PAMPA":"","VSA_EState1":"597.8129551","VSA_EState10":"0.0","VSA_EState2":"104.0240635","VSA_EState3":"-1.885529552","VSA_EState4":"-2.895008432","VSA_EState5":"-54.01775","VSA_EState6":"-52.69530746","VSA_EState7":"-45.69978104","VSA_EState8":"-80.47697547","VSA_EState9":"0.0","Version":"1.0","Year":"2012","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"1","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.316137459"},"row_index":15,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2012_Rand.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_CHUGAI.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_Zaretsky.csv.jsonl ADDED
@@ -0,0 +1,2 @@
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.36e-17","BCUT2D_CHGLO":"-2.676322846","BCUT2D_LOGPHI":"-2.92e-18","BCUT2D_LOGPLOW":"-2.841325863","BCUT2D_MRHI":"3.64e-17","BCUT2D_MRLOW":"-1.133142592","BCUT2D_MWHI":"10.12360226","BCUT2D_MWLOW":"-0.245347345","BalabanJ":"2.844066167","BertzCT":"2257.438393","CHCl3_3DPSA":"125.0","Caco2":"-10.0","Chi0":"53.73760431","Chi0n":"49.27730943","Chi0v":"16.27730943","Chi1":"29.21367205","Chi1n":"24.76914988","Chi1v":"8.480295501","Chi2n":"5.564617204","Chi2v":"5.564617204","Chi3n":"3.302714606","Chi3v":"3.302714606","Chi4n":"2.026148644","Chi4v":"2.026148644","Detection_Limit_1":"Poor recovery (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"","EPSA":"","EState_VSA1":"174.0843048","EState_VSA10":"25.34344448","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"44.02860789","ExactMolWt":"471.2481692","FpDensityMorgan1":"1.117647059","FpDensityMorgan2":"1.764705882","FpDensityMorgan3":"2.441176471","FractionCSP3":"0.541666667","H2O_3DPSA":"122.0","HELM":"PEPTIDE926{P.G.L.G.F}$PEPTIDE926,PEPTIDE926,1:R1-5:R2$$$","HELM_URL":"PEPTIDE926{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE926,PEPTIDE926,1:R1-5:R2$$$","HallKierAlpha":"-3.43","HeavyAtomCount":"34","HeavyAtomMolWt":"438.294","ID":"926","Ipc":"6960000000000.0","Kappa1":"6.217098104","Kappa2":"11.62287984","Kappa3":"6.785961871","LabuteASA":"245.3518448","MDCK":"","MaxAbsEStateIndex":"14.98818071","MaxAbsPartialCharge":"0.345252298","MaxEStateIndex":"14.98818071","MaxPartialCharge":"0.24567534","MinAbsEStateIndex":"1.371542845","MinAbsPartialCharge":"0.24567534","MinEStateIndex":"-5.563754296","MinPartialCharge":"-0.345252298","MolLogP":"-0.5182","MolMR":"124.2168","MolWt":"471.558","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"4","NOCount":"10","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"5","NumHDonors":"4","NumHeteroatoms":"10","NumRadicalElectrons":"0","NumRotatableBonds":"6","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"184","Original_Name_in_Source_Literature":"Compound.PGLGF","PAMPA":"","PC1":"9.440659843","PC2":"0.20147036","PEOE_VSA1":"26.13916314","PEOE_VSA10":"18.05367741","PEOE_VSA11":"5.647368313","PEOE_VSA12":"29.53589865","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"23.97268592","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"30.57618388","PEOE_VSA8":"36.17268004","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O","SMR_VSA1":"69.37205236","SMR_VSA10":"29.53589865","SMR_VSA2":"0.0","SMR_VSA3":"26.13916314","SMR_VSA4":"5.893957685","SMR_VSA5":"57.24916124","SMR_VSA6":"19.49057905","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'G', 'L', 'G', 'F']","Sequence_LogP":"[0.2794999999999998, -0.5953000000000002, 0.8193999999999995, -0.5953000000000002, 1.0159999999999998]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"71.98006484","SlogP_VSA3":"30.34561082","SlogP_VSA4":"5.893957685","SlogP_VSA5":"78.13800856","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_Zaretsky","Structurally_Unique_ID":"926","TPSA":"136.71","T_PAMPA":"","VSA_EState1":"274.3744639","VSA_EState10":"0.0","VSA_EState2":"70.25475969","VSA_EState3":"-7.075691117","VSA_EState4":"-2.050691779","VSA_EState5":"-21.93119677","VSA_EState6":"-24.35854834","VSA_EState7":"-19.96896543","VSA_EState8":"-24.66079678","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"5","fr_C_O_noCOO":"5","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.468556527"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2013_Zaretsky.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.27e-16","BCUT2D_CHGLO":"-2.71104695","BCUT2D_LOGPHI":"-1.02e-16","BCUT2D_LOGPLOW":"-2.919755034","BCUT2D_MRHI":"7.01e-18","BCUT2D_MRLOW":"-1.133302891","BCUT2D_MWHI":"1.8e-15","BCUT2D_MWLOW":"-0.249265487","BalabanJ":"3.266541323","BertzCT":"3184.08447","CHCl3_3DPSA":"148.0","Caco2":"-6.4","Chi0":"75.96965511","Chi0n":"70.57998491","Chi0v":"21.57998491","Chi1":"40.68375673","Chi1n":"35.26212841","Chi1v":"11.07884684","Chi2n":"7.501000358","Chi2v":"7.501000358","Chi3n":"4.232709582","Chi3v":"4.232709582","Chi4n":"2.651183225","Chi4v":"2.651183225","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"235.5933899","EState_VSA10":"19.86664578","EState_VSA11":"14.38361155","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.93063616","ExactMolWt":"627.3744323","FpDensityMorgan1":"1.088888889","FpDensityMorgan2":"1.755555556","FpDensityMorgan3":"2.4","FractionCSP3":"0.625","H2O_3DPSA":"165.0","HELM":"PEPTIDE927{[Mono13].G.L.G.F}$PEPTIDE927,PEPTIDE927,1:R1-5:R2$$$","HELM_URL":"PEPTIDE927{<a 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href=\"/monomers/F/\">F</a>}$PEPTIDE927,PEPTIDE927,1:R1-5:R2$$$","HallKierAlpha":"-4.0","HeavyAtomCount":"45","HeavyAtomMolWt":"578.395","ID":"927","Ipc":"1.3e+25","Kappa1":"7.75047259","Kappa2":"15.82726327","Kappa3":"10.83880653","LabuteASA":"334.1282695","MDCK":"","MaxAbsEStateIndex":"15.83271686","MaxAbsPartialCharge":"0.350073276","MaxEStateIndex":"15.83271686","MaxPartialCharge":"0.242699677","MinAbsEStateIndex":"1.611848814","MinAbsPartialCharge":"0.242699677","MinEStateIndex":"-6.706765007","MinPartialCharge":"-0.350073276","MolLogP":"-0.2568","MolMR":"168.4982","MolWt":"627.787","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"248","Original_Name_in_Source_Literature":"Compound.3","PAMPA":"","PC1":"5.22585874","PC2":"-0.215550164","PEOE_VSA1":"31.85888012","PEOE_VSA10":"18.05367741","PEOE_VSA11":"8.47105247","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.66713284","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"64.48061203","PEOE_VSA8":"51.66384828","PEOE_VSA9":"44.22012409","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"67.0","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O","SMR_VSA1":"96.18089349","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"36.75878985","SMR_VSA4":"5.893957685","SMR_VSA5":"102.2314399","SMR_VSA6":"19.49057905","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono13', 'G', 'L', 'G', 'F']","Sequence_LogP":"[0.5409000000000008, -0.5953000000000002, 0.8193999999999995, -0.5953000000000002, 1.0159999999999998]","Sequence_TPSA":"[61.440000000000005, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"95.46195475","SlogP_VSA3":"35.14014801","SlogP_VSA4":"5.893957685","SlogP_VSA5":"124.7361968","SlogP_VSA6":"30.21209354","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_Zaretsky","Structurally_Unique_ID":"927","TPSA":"177.84","T_PAMPA":"","VSA_EState1":"419.1567042","VSA_EState10":"0.0","VSA_EState2":"88.8871816","VSA_EState3":"-13.09260628","VSA_EState4":"-8.050492648","VSA_EState5":"-28.91070437","VSA_EState6":"-40.99061398","VSA_EState7":"-22.33800143","VSA_EState8":"-48.6614671","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"155.0","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260555371"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2013_Zaretsky.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2014_Nielsen.csv.jsonl ADDED
@@ -0,0 +1,4 @@
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.49e-16","BCUT2D_CHGLO":"-2.697706316","BCUT2D_LOGPHI":"-1.04e-16","BCUT2D_LOGPLOW":"-2.874458141","BCUT2D_MRHI":"1.48e-18","BCUT2D_MRLOW":"-1.12572616","BCUT2D_MWHI":"2.21e-15","BCUT2D_MWLOW":"-0.249283799","BalabanJ":"2.837159057","BertzCT":"3799.019154","CHCl3_3DPSA":"139.0","Caco2":"","Chi0":"85.54700538","Chi0n":"79.4882332","Chi0v":"24.4882332","Chi1":"45.8057652","Chi1n":"39.99264576","Chi1v":"12.75657778","Chi2n":"8.65475972","Chi2v":"8.65475972","Chi3n":"5.502393871","Chi3v":"5.502393871","Chi4n":"3.292351392","Chi4v":"3.292351392","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"77.0","EState_VSA1":"266.1033984","EState_VSA10":"13.74866908","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.84846912","ExactMolWt":"709.4162971","FpDensityMorgan1":"0.764705882","FpDensityMorgan2":"1.294117647","FpDensityMorgan3":"1.862745098","FractionCSP3":"0.648648649","H2O_3DPSA":"137.0","HELM":"PEPTIDE928{I.A.A.F.P.I.P}$PEPTIDE928,PEPTIDE928,1:R1-7:R2$$$","HELM_URL":"PEPTIDE928{<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE928,PEPTIDE928,1:R1-7:R2$$$","HallKierAlpha":"-4.49","HeavyAtomCount":"51","HeavyAtomMolWt":"654.449","ID":"928","Ipc":"4.23e+31","Kappa1":"8.819507117","Kappa2":"17.63146779","Kappa3":"9.444681392","LabuteASA":"377.6904088","MDCK":"","MaxAbsEStateIndex":"16.29726073","MaxAbsPartialCharge":"0.3428161","MaxEStateIndex":"16.29726073","MaxPartialCharge":"0.245675541","MinAbsEStateIndex":"1.679416161","MinAbsPartialCharge":"0.245675541","MinEStateIndex":"-6.760894477","MinPartialCharge":"-0.3428161","MolLogP":"0.7807","MolMR":"189.5275","MolWt":"709.889","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"12","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"280","Original_Name_in_Source_Literature":"Danamide A (1)","PAMPA":"","PC1":"4.429481825","PC2":"-0.66300052","PEOE_VSA1":"36.34888623","PEOE_VSA10":"42.12524728","PEOE_VSA11":"7.059210392","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"70.36551181","PEOE_VSA7":"56.5468507","PEOE_VSA8":"71.4554694","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-6.22","RRCK":"-6.22","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"109.1588985","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"36.34888623","SMR_VSA4":"11.78791537","SMR_VSA5":"127.8470743","SMR_VSA6":"12.99371937","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7464]","Same_Peptides_Permeability":"[['-6.40']]","Same_Peptides_Source":"['2023_Ghosh']","Sequence":"['I', 'A', 'A', 'F', 'P', 'I', 'P']","Sequence_LogP":"[0.8193999999999999, -0.2068000000000003, -0.2068000000000003, 1.0159999999999998, 0.2794999999999998, 0.8193999999999999, 0.2794999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"106.2690442","SlogP_VSA3":"39.93468519","SlogP_VSA4":"11.78791537","SlogP_VSA5":"153.4502814","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2014_Nielsen","Structurally_Unique_ID":"928","TPSA":"186.12","T_PAMPA":"","VSA_EState1":"478.2672968","VSA_EState10":"0.0","VSA_EState2":"105.878604","VSA_EState3":"-11.93258158","VSA_EState4":"-2.521745998","VSA_EState5":"-41.74241096","VSA_EState6":"-54.2611873","VSA_EState7":"-39.66925758","VSA_EState8":"-44.35205075","VSA_EState9":"0.0","Version":"1.0","Year":"2014","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.288966786"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2014_Nielsen.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.83e-17","BCUT2D_CHGLO":"-2.695661453","BCUT2D_LOGPHI":"-1.07e-18","BCUT2D_LOGPLOW":"-2.85157653","BCUT2D_MRHI":"1.82e-16","BCUT2D_MRLOW":"-1.128255388","BCUT2D_MWHI":"3e-15","BCUT2D_MWLOW":"-0.249283798","BalabanJ":"2.382318724","BertzCT":"3818.060692","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"81.53856922","Chi0n":"75.4882332","Chi0v":"25.30472978","Chi1":"44.36739115","Chi1n":"38.24955631","Chi1v":"13.77719851","Chi2n":"8.858883866","Chi2v":"9.653830487","Chi3n":"5.746774073","Chi3v":"6.520170735","Chi4n":"3.526661919","Chi4v":"4.234275685","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"74.0","EState_VSA1":"269.4110727","EState_VSA10":"19.95504835","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"54.91250929","ExactMolWt":"721.3621534","FpDensityMorgan1":"0.921568627","FpDensityMorgan2":"1.549019608","FpDensityMorgan3":"2.176470588","FractionCSP3":"0.594594595","H2O_3DPSA":"140.0","HELM":"PEPTIDE929{[Mono14].A.F.P.I.P}$PEPTIDE929,PEPTIDE929,1:R1-6:R2$$$","HELM_URL":"PEPTIDE929{<a href=\"/monomers/Mono14/\">[Mono14]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE929,PEPTIDE929,1:R1-6:R2$$$","HallKierAlpha":"-4.33","HeavyAtomCount":"51","HeavyAtomMolWt":"670.517","ID":"929","Ipc":"7.06e+29","Kappa1":"9.417034836","Kappa2":"16.7911939","Kappa3":"8.594037774","LabuteASA":"375.123365","MDCK":"","MaxAbsEStateIndex":"16.2886804","MaxAbsPartialCharge":"0.344797611","MaxEStateIndex":"16.2886804","MaxPartialCharge":"0.270901995","MinAbsEStateIndex":"1.103614056","MinAbsPartialCharge":"0.270901995","MinEStateIndex":"-6.602162481","MinPartialCharge":"-0.344797611","MolLogP":"2.7188","MolMR":"192.3133","MolWt":"721.925","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"276","Original_Name_in_Source_Literature":"Sanguinamide A (2)","PAMPA":"","PC1":"5.638225555","PC2":"0.87481262","PEOE_VSA1":"31.03907287","PEOE_VSA10":"40.79101403","PEOE_VSA11":"5.647368313","PEOE_VSA12":"29.53589865","PEOE_VSA13":"5.907179729","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"70.36551181","PEOE_VSA7":"49.69495859","PEOE_VSA8":"72.69930815","PEOE_VSA9":"22.46699514","PSA":"","Permeability":"-6.15","RRCK":"-6.15","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"98.84024356","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"11.78791537","SMR_VSA5":"114.9772897","SMR_VSA6":"12.99371937","SMR_VSA7":"51.83321113","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA', 'Caco2']]","Same_Peptides_ID":"[982]","Same_Peptides_Permeability":"[['-5.28', '-5.89']]","Same_Peptides_Source":"['2015_Bockus_2']","Sequence":"['Mono14', 'A', 'F', 'P', 'I', 'P']","Sequence_LogP":"[2.2622, -0.2068000000000003, 1.0159999999999998, 0.2794999999999998, 0.8193999999999999, 0.2794999999999998]","Sequence_TPSA":"[41.99, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"93.31005807","SlogP_VSA3":"30.34561082","SlogP_VSA4":"11.78791537","SlogP_VSA5":"164.000095","SlogP_VSA6":"35.56820795","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2014_Nielsen","Structurally_Unique_ID":"929","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"447.0697119","VSA_EState10":"-1.103614056","VSA_EState2":"93.3666735","VSA_EState3":"-12.68186067","VSA_EState4":"-4.758337255","VSA_EState5":"-34.662832","VSA_EState6":"-45.41627922","VSA_EState7":"-38.30491177","VSA_EState8":"-37.17521706","VSA_EState9":"0.0","Version":"1.0","Year":"2014","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.355670269"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2014_Nielsen.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.89e-16","BCUT2D_CHGLO":"-2.719256767","BCUT2D_LOGPHI":"-8.64e-17","BCUT2D_LOGPLOW":"-2.856741606","BCUT2D_MRHI":"1.74e-16","BCUT2D_MRLOW":"-1.128266602","BCUT2D_MWHI":"1.75e-15","BCUT2D_MWLOW":"-0.249283798","BalabanJ":"2.56341227","BertzCT":"4217.808574","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"91.53856922","Chi0n":"85.4882332","Chi0v":"27.30472978","Chi1":"49.32871602","Chi1n":"43.27594951","Chi1v":"14.7508053","Chi2n":"9.832490663","Chi2v":"10.62743728","Chi3n":"6.315327816","Chi3v":"7.088724478","Chi4n":"3.899637044","Chi4v":"4.607250811","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"64.0","EState_VSA1":"295.0957707","EState_VSA10":"17.9431118","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"63.05489358","ExactMolWt":"777.4247536","FpDensityMorgan1":"0.927272727","FpDensityMorgan2":"1.545454545","FpDensityMorgan3":"2.145454545","FractionCSP3":"0.634146341","H2O_3DPSA":"98.0","HELM":"PEPTIDE930{[Mono14].[Tle].[meF].P.I.P}$PEPTIDE930,PEPTIDE930,1:R1-6:R2$$$","HELM_URL":"PEPTIDE930{<a href=\"/monomers/Mono14/\">[Mono14]</a>.<a href=\"/monomers/Tle/\">[Tle]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE930,PEPTIDE930,1:R1-6:R2$$$","HallKierAlpha":"-4.33","HeavyAtomCount":"55","HeavyAtomMolWt":"718.561","ID":"930","Ipc":"4.3299999999999994e+35","Kappa1":"9.674922711","Kappa2":"17.6397222","Kappa3":"9.215621811","LabuteASA":"411.9748123","MDCK":"","MaxAbsEStateIndex":"16.80806023","MaxAbsPartialCharge":"0.344797611","MaxEStateIndex":"16.80806023","MaxPartialCharge":"0.270930525","MinAbsEStateIndex":"1.328388361","MinAbsPartialCharge":"0.270930525","MinEStateIndex":"-6.789945327","MinPartialCharge":"-0.344797611","MolLogP":"4.0872","MolMR":"210.7216","MolWt":"778.033","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"300","Original_Name_in_Source_Literature":"Danamide D (3)","PAMPA":"","PC1":"4.650961139","PC2":"1.365375915","PEOE_VSA1":"30.62916925","PEOE_VSA10":"40.79101403","PEOE_VSA11":"4.235526235","PEOE_VSA12":"29.53589865","PEOE_VSA13":"5.907179729","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"90.92118816","PEOE_VSA7":"48.25805694","PEOE_VSA8":"92.01196205","PEOE_VSA9":"22.46699514","PSA":"","Permeability":"-5.02","RRCK":"-5.02","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)c2csc(n2)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"109.7652285","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"35.61314777","SMR_VSA4":"17.20290584","SMR_VSA5":"128.6810739","SMR_VSA6":"19.96954627","SMR_VSA7":"51.83321113","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA', 'Caco2']]","Same_Peptides_ID":"[996]","Same_Peptides_Permeability":"[['-5.68', '-4.85']]","Same_Peptides_Source":"['2015_Bockus_2']","Sequence":"['Mono14', 'Tle', 'meF', 'P', 'I', 'P']","Sequence_LogP":"[2.2622, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, 0.8193999999999999, 0.2794999999999998]","Sequence_TPSA":"[41.99, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"105.1857947","SlogP_VSA3":"30.34561082","SlogP_VSA4":"17.20290584","SlogP_VSA5":"190.0407062","SlogP_VSA6":"35.56820795","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2014_Nielsen","Structurally_Unique_ID":"930","TPSA":"161.12","T_PAMPA":"","VSA_EState1":"524.462459","VSA_EState10":"-1.328388361","VSA_EState2":"94.32408087","VSA_EState3":"-11.96022632","VSA_EState4":"-11.71376235","VSA_EState5":"-37.12601085","VSA_EState6":"-49.21460389","VSA_EState7":"-39.93994776","VSA_EState8":"-56.17026696","VSA_EState9":"0.0","Version":"1.0","Year":"2014","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.398561546"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2014_Nielsen.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.68e-16","BCUT2D_CHGLO":"-2.711127315","BCUT2D_LOGPHI":"-4.6e-17","BCUT2D_LOGPLOW":"-2.866453001","BCUT2D_MRHI":"5.76e-17","BCUT2D_MRLOW":"-1.128266723","BCUT2D_MWHI":"1.68e-15","BCUT2D_MWLOW":"-0.249283798","BalabanJ":"2.502595345","BertzCT":"4110.162004","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"89.03856922","Chi0n":"82.9882332","Chi0v":"26.80472978","Chi1":"48.11739115","Chi1n":"41.99955631","Chi1v":"14.52719851","Chi2n":"9.608883866","Chi2v":"10.40383049","Chi3n":"6.101979171","Chi3v":"6.875375833","Chi4n":"3.770913572","Chi4v":"4.478527338","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"70.0","EState_VSA1":"288.5298474","EState_VSA10":"19.35495388","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"58.94261792","ExactMolWt":"763.4091035","FpDensityMorgan1":"0.907407407","FpDensityMorgan2":"1.518518519","FpDensityMorgan3":"2.12962963","FractionCSP3":"0.625","H2O_3DPSA":"135.0","HELM":"PEPTIDE931{[Mono14].[Tle].F.P.I.P}$PEPTIDE931,PEPTIDE931,1:R1-6:R2$$$","HELM_URL":"PEPTIDE931{<a href=\"/monomers/Mono14/\">[Mono14]</a>.<a href=\"/monomers/Tle/\">[Tle]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE931,PEPTIDE931,1:R1-6:R2$$$","HallKierAlpha":"-4.33","HeavyAtomCount":"54","HeavyAtomMolWt":"706.55","ID":"931","Ipc":"1.09e+35","Kappa1":"9.606319626","Kappa2":"17.42456785","Kappa3":"9.125069135","LabuteASA":"402.6480144","MDCK":"","MaxAbsEStateIndex":"16.49139357","MaxAbsPartialCharge":"0.344797611","MaxEStateIndex":"16.49139357","MaxPartialCharge":"0.270930405","MinAbsEStateIndex":"1.279684658","MinAbsPartialCharge":"0.270930405","MinEStateIndex":"-6.723741623","MinPartialCharge":"-0.344797611","MolLogP":"3.745","MolMR":"206.0943","MolWt":"764.006","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"294","Original_Name_in_Source_Literature":"Danamide 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'Caco2']]","Same_Peptides_ID":"[993]","Same_Peptides_Permeability":"[['-5.66', '-5.10']]","Same_Peptides_Source":"['2015_Bockus_2']","Sequence":"['Mono14', 'Tle', 'F', 'P', 'I', 'P']","Sequence_LogP":"[2.2622, 0.8193999999999995, 1.0159999999999998, 0.2794999999999998, 0.8193999999999999, 0.2794999999999998]","Sequence_TPSA":"[41.99, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"93.31005807","SlogP_VSA3":"30.34561082","SlogP_VSA4":"17.20290584","SlogP_VSA5":"185.9284305","SlogP_VSA6":"35.56820795","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2014_Nielsen","Structurally_Unique_ID":"931","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"504.3350366","VSA_EState10":"-1.279684658","VSA_EState2":"95.65413365","VSA_EState3":"-13.99764824","VSA_EState4":"-11.34376518","VSA_EState5":"-36.39153513","VSA_EState6":"-48.00075835","VSA_EState7":"-39.36774462","VSA_EState8":"-49.52470072","VSA_EState9":"0.0","Version":"1.0","Year":"2014","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.347592388"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2014_Nielsen.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Ahlbach.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv.jsonl ADDED
@@ -0,0 +1,16 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.63e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.78e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.98e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.09e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"61.0","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"129.0","HELM":"PEPTIDE966{[dP].[Sta].[meL].[meL].[Sta].[meL]}$PEPTIDE966,PEPTIDE966,1:R1-6:R2$$$","HELM_URL":"PEPTIDE966{<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE966,PEPTIDE966,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"966","Ipc":"6.11e+43","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.1","PAMPA":"-6.0","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-6.0","RRCK":"-6.1","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'Sta', 'meL', 'meL', 'Sta', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"966","TPSA":"179.9","T_PAMPA":"2.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.63e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.78e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.98e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.09e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"128.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"55.0","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"131.0","HELM":"PEPTIDE967{P.[Sta].[meL].[meL].[Sta].[meL]}$PEPTIDE967,PEPTIDE967,1:R1-6:R2$$$","HELM_URL":"PEPTIDE967{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE967,PEPTIDE967,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"967","Ipc":"6.11e+43","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.2","PAMPA":"-5.1","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-5.1","RRCK":"-5.44","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Sta', 'meL', 'meL', 'Sta', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"967","TPSA":"179.9","T_PAMPA":"28.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.63e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.78e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.98e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.09e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"129.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"124.0","HELM":"PEPTIDE968{[dP].[Sta(3R,4R)].[meL].[meL].[Sta].[meL]}$PEPTIDE968,PEPTIDE968,1:R1-6:R2$$$","HELM_URL":"PEPTIDE968{<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Sta(3R,4R)/\">[Sta(3R,4R)]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE968,PEPTIDE968,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"968","Ipc":"6.11e+43","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.3","PAMPA":"-4.92","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-4.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'Sta(3R,4R)', 'meL', 'meL', 'Sta', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"968","TPSA":"179.9","T_PAMPA":"41.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
4
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.63e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.78e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.98e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.09e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"57.0","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"135.0","HELM":"PEPTIDE969{[dP].[Sta].[Me_dL].[meL].[Sta].[meL]}$PEPTIDE969,PEPTIDE969,1:R1-6:R2$$$","HELM_URL":"PEPTIDE969{<a 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'Sta', 'Me_dL', 'meL', 'Sta', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"969","TPSA":"179.9","T_PAMPA":"25.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.63e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.78e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.98e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.09e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"132.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"62.0","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"134.0","HELM":"PEPTIDE970{[dP].[Sta].[meL].[Me_dL].[Sta].[meL]}$PEPTIDE970,PEPTIDE970,1:R1-6:R2$$$","HELM_URL":"PEPTIDE970{<a 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'Sta', 'meL', 'Me_dL', 'Sta', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 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6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.64e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.81e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-3.26e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-1.99e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"140.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"57.0","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"136.0","HELM":"PEPTIDE971{[dP].[Sta].[meL].[meL].[Sta(3R,4R)].[meL]}$PEPTIDE971,PEPTIDE971,1:R1-6:R2$$$","HELM_URL":"PEPTIDE971{<a 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href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE971,PEPTIDE971,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"971","Ipc":"2.99e+44","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.6","PAMPA":"-4.7","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-4.7","RRCK":"-5.7","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'Sta', 'meL', 'meL', 'Sta(3R,4R)', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"971","TPSA":"179.9","T_PAMPA":"28.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.63e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.78e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.98e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.09e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"123.0","HELM":"PEPTIDE972{[dP].[Sta].[meL].[meL].[Sta].[Me_dL]}$PEPTIDE972,PEPTIDE972,1:R1-6:R2$$$","HELM_URL":"PEPTIDE972{<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>}$PEPTIDE972,PEPTIDE972,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"972","Ipc":"6.11e+43","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.7","PAMPA":"-5.22","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'Sta', 'meL', 'meL', 'Sta', 'Me_dL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"972","TPSA":"179.9","T_PAMPA":"24.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.68e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.79e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-2.45e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-3.04e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"134.0","HELM":"PEPTIDE973{[dP].[Sta(3R,4R)].[meL].[meL].[Sta(3R,4R)].[meL]}$PEPTIDE973,PEPTIDE973,1:R1-6:R2$$$","HELM_URL":"PEPTIDE973{<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Sta(3R,4R)/\">[Sta(3R,4R)]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Sta(3R,4R)/\">[Sta(3R,4R)]</a>.<a href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE973,PEPTIDE973,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"973","Ipc":"1.64e+44","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.8","PAMPA":"-5.4","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"26.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N1C","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'Sta(3R,4R)', 'meL', 'meL', 'Sta(3R,4R)', 'meL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"973","TPSA":"179.9","T_PAMPA":"16.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.64e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.81e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-3.26e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-1.99e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"126.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"129.0","HELM":"PEPTIDE974{P.[Sta].[Me_dL].[Me_dL].[Sta].[Me_dL]}$PEPTIDE974,PEPTIDE974,1:R1-6:R2$$$","HELM_URL":"PEPTIDE974{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>}$PEPTIDE974,PEPTIDE974,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"974","Ipc":"2.99e+44","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.9","PAMPA":"-5.52","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"26.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Sta', 'Me_dL', 'Me_dL', 'Sta', 'Me_dL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"974","TPSA":"179.9","T_PAMPA":"12.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.64e-16","BCUT2D_CHGLO":"-2.752542044","BCUT2D_LOGPHI":"-3.81e-16","BCUT2D_LOGPLOW":"-2.880891883","BCUT2D_MRHI":"-3.26e-16","BCUT2D_MRLOW":"-1.140387798","BCUT2D_MWHI":"-1.99e-16","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.13715504","BertzCT":"4320.983137","CHCl3_3DPSA":"125.0","Caco2":"","Chi0":"108.3424168","Chi0n":"102.9492679","Chi0v":"26.9492679","Chi1":"56.10892465","Chi1n":"51.1716257","Chi1v":"13.46070193","Chi2n":"9.257855447","Chi2v":"9.257855447","Chi3n":"5.38048698","Chi3v":"5.38048698","Chi4n":"3.284185276","Chi4v":"3.284185276","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"61.0","EState_VSA1":"296.699109","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"71.40032712","ExactMolWt":"792.5724634","FpDensityMorgan1":"0.678571429","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.553571429","FractionCSP3":"0.857142857","H2O_3DPSA":"122.0","HELM":"PEPTIDE975{[dP].[Sta].[Me_dL].[Me_dL].[Sta(3R,4R)].[Me_dL]}$PEPTIDE975,PEPTIDE975,1:R1-6:R2$$$","HELM_URL":"PEPTIDE975{<a 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href=\"/monomers/Me_dL/\">[Me_dL]</a>}$PEPTIDE975,PEPTIDE975,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"56","HeavyAtomMolWt":"716.496","ID":"975","Ipc":"2.99e+44","Kappa1":"8.387744387","Kappa2":"22.0413544","Kappa3":"13.98605604","LabuteASA":"443.4540864","MDCK":"","MaxAbsEStateIndex":"17.01686924","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.01686924","MaxPartialCharge":"0.245554011","MinAbsEStateIndex":"2.620366746","MinAbsPartialCharge":"0.245554011","MinEStateIndex":"-7.621392855","MinPartialCharge":"-0.390451726","MolLogP":"3.1741","MolMR":"216.793","MolWt":"793.104","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"compd.10","PAMPA":"-5.15","PC1":"-0.278973919","PC2":"-0.04621331","PEOE_VSA1":"40.43688201","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"38.30547769","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"47.90773924","PSA":"","Permeability":"-5.15","RRCK":"-5.24","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.0","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O","SMR_VSA1":"140.5031397","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"174.1426361","SMR_VSA6":"27.42434039","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'Sta', 'Me_dL', 'Me_dL', 'Sta(3R,4R)', 'Me_dL']","Sequence_LogP":"[0.2794999999999998, 0.5703999999999998, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 49.33, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.8144642","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"224.5698613","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"975","TPSA":"179.9","T_PAMPA":"25.0","VSA_EState1":"670.1899121","VSA_EState10":"0.0","VSA_EState2":"88.32198342","VSA_EState3":"1.526690643","VSA_EState4":"0.0","VSA_EState5":"-61.24694569","VSA_EState6":"-44.0300141","VSA_EState7":"-75.52152426","VSA_EState8":"-83.2401021","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.260641944"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.92e-16","BCUT2D_CHGLO":"-2.749291656","BCUT2D_LOGPHI":"-3.96e-16","BCUT2D_LOGPLOW":"-2.875347003","BCUT2D_MRHI":"-3.16e-16","BCUT2D_MRLOW":"-1.140044973","BCUT2D_MWHI":"-9.64e-17","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.203843937","BertzCT":"4381.295539","CHCl3_3DPSA":"115.0","Caco2":"","Chi0":"108.2900105","Chi0n":"103.0410196","Chi0v":"27.04101961","Chi1":"56.08095655","Chi1n":"51.30925326","Chi1v":"13.50657778","Chi2n":"9.303731301","Chi2v":"9.303731301","Chi3n":"5.402214097","Chi3v":"5.402214097","Chi4n":"3.307295427","Chi4v":"3.307295427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"302.7232344","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"74.08140313","ExactMolWt":"788.5775488","FpDensityMorgan1":"0.803571429","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.946428571","FractionCSP3":"0.813953488","H2O_3DPSA":"111.0","HELM":"PEPTIDE976{P.[Mono28].[meL].[meL].[Sta(3R,4R)].[meL]}$PEPTIDE976,PEPTIDE976,1:R1-6:R2$$$","HELM_URL":"PEPTIDE976{<a 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href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE976,PEPTIDE976,1:R1-6:R2$$$","HallKierAlpha":"-3.48","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"976","Ipc":"8.01e+44","Kappa1":"8.310033119","Kappa2":"21.8813952","Kappa3":"13.86682989","LabuteASA":"444.2485214","MDCK":"","MaxAbsEStateIndex":"17.04687719","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.04687719","MaxPartialCharge":"0.249167258","MinAbsEStateIndex":"2.568599337","MinAbsPartialCharge":"0.249167258","MinEStateIndex":"-7.592830284","MinPartialCharge":"-0.390451726","MolLogP":"4.3694","MolMR":"219.9262","MolWt":"789.116","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"compd.11","PAMPA":"-5.52","PC1":"0.80047816","PC2":"-0.353221541","PEOE_VSA1":"35.32807382","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.57099292","PEOE_VSA7":"80.93215485","PEOE_VSA8":"128.1146435","PEOE_VSA9":"29.43690385","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.0","R_RRCK":"","RingCount":"2","SMILES":"C/C1=C\\[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"136.7650901","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"168.5415853","SMR_VSA6":"27.42434039","SMR_VSA7":"11.62517628","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Mono28', 'meL', 'meL', 'Sta(3R,4R)', 'meL']","Sequence_LogP":"[0.2794999999999998, 1.7657, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 29.1, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"131.1944384","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"226.4195871","SlogP_VSA6":"11.62517628","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"976","TPSA":"159.67","T_PAMPA":"13.0","VSA_EState1":"669.9276764","VSA_EState10":"0.0","VSA_EState2":"88.64826498","VSA_EState3":"-2.064881617","VSA_EState4":"-4.183866756","VSA_EState5":"-60.51449289","VSA_EState6":"-47.66437972","VSA_EState7":"-60.78525932","VSA_EState8":"-88.77972774","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.296708681"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.92e-16","BCUT2D_CHGLO":"-2.749291656","BCUT2D_LOGPHI":"-3.96e-16","BCUT2D_LOGPLOW":"-2.875347003","BCUT2D_MRHI":"-3.16e-16","BCUT2D_MRLOW":"-1.140044973","BCUT2D_MWHI":"-9.64e-17","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.203843937","BertzCT":"4381.295539","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"108.2900105","Chi0n":"103.0410196","Chi0v":"27.04101961","Chi1":"56.08095655","Chi1n":"51.30925326","Chi1v":"13.50657778","Chi2n":"9.303731301","Chi2v":"9.303731301","Chi3n":"5.402214097","Chi3v":"5.402214097","Chi4n":"3.307295427","Chi4v":"3.307295427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"56.0","EState_VSA1":"302.7232344","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"74.08140313","ExactMolWt":"788.5775488","FpDensityMorgan1":"0.803571429","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.946428571","FractionCSP3":"0.813953488","H2O_3DPSA":"111.0","HELM":"PEPTIDE977{P.[Mono29].[meL].[meL].[Sta(3R,4R)].[meL]}$PEPTIDE977,PEPTIDE977,1:R1-6:R2$$$","HELM_URL":"PEPTIDE977{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Mono29/\">[Mono29]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Sta(3R,4R)/\">[Sta(3R,4R)]</a>.<a href=\"/monomers/meL/\">[meL]</a>}$PEPTIDE977,PEPTIDE977,1:R1-6:R2$$$","HallKierAlpha":"-3.48","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"977","Ipc":"8.01e+44","Kappa1":"8.310033119","Kappa2":"21.8813952","Kappa3":"13.86682989","LabuteASA":"444.2485214","MDCK":"","MaxAbsEStateIndex":"17.04687719","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.04687719","MaxPartialCharge":"0.249167258","MinAbsEStateIndex":"2.568599337","MinAbsPartialCharge":"0.249167258","MinEStateIndex":"-7.592830284","MinPartialCharge":"-0.390451726","MolLogP":"4.3694","MolMR":"219.9262","MolWt":"789.116","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"compd.12","PAMPA":"-4.96","PC1":"0.80047816","PC2":"-0.353221541","PEOE_VSA1":"35.32807382","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.57099292","PEOE_VSA7":"80.93215485","PEOE_VSA8":"128.1146435","PEOE_VSA9":"29.43690385","PSA":"","Permeability":"-4.96","RRCK":"-5.02","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.0","R_RRCK":"","RingCount":"2","SMILES":"C/C1=C\\[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"136.7650901","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"168.5415853","SMR_VSA6":"27.42434039","SMR_VSA7":"11.62517628","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Mono29', 'meL', 'meL', 'Sta(3R,4R)', 'meL']","Sequence_LogP":"[0.2794999999999998, 1.7657, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 29.1, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"131.1944384","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"226.4195871","SlogP_VSA6":"11.62517628","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"977","TPSA":"159.67","T_PAMPA":"37.0","VSA_EState1":"669.9276764","VSA_EState10":"0.0","VSA_EState2":"88.64826498","VSA_EState3":"-2.064881617","VSA_EState4":"-4.183866756","VSA_EState5":"-60.51449289","VSA_EState6":"-47.66437972","VSA_EState7":"-60.78525932","VSA_EState8":"-88.77972774","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.296708681"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
13
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.92e-16","BCUT2D_CHGLO":"-2.749291656","BCUT2D_LOGPHI":"-3.96e-16","BCUT2D_LOGPLOW":"-2.875347003","BCUT2D_MRHI":"-3.16e-16","BCUT2D_MRLOW":"-1.140044973","BCUT2D_MWHI":"-9.64e-17","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.203843937","BertzCT":"4381.295539","CHCl3_3DPSA":"99.0","Caco2":"","Chi0":"108.2900105","Chi0n":"103.0410196","Chi0v":"27.04101961","Chi1":"56.08095655","Chi1n":"51.30925326","Chi1v":"13.50657778","Chi2n":"9.303731301","Chi2v":"9.303731301","Chi3n":"5.402214097","Chi3v":"5.402214097","Chi4n":"3.307295427","Chi4v":"3.307295427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"302.7232344","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"74.08140313","ExactMolWt":"788.5775488","FpDensityMorgan1":"0.803571429","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.946428571","FractionCSP3":"0.813953488","H2O_3DPSA":"99.0","HELM":"PEPTIDE978{P.[Mono28].[Me_dL].[Me_dL].[Sta].[Me_dL]}$PEPTIDE978,PEPTIDE978,1:R1-6:R2$$$","HELM_URL":"PEPTIDE978{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Mono28/\">[Mono28]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>}$PEPTIDE978,PEPTIDE978,1:R1-6:R2$$$","HallKierAlpha":"-3.48","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"978","Ipc":"8.01e+44","Kappa1":"8.310033119","Kappa2":"21.8813952","Kappa3":"13.86682989","LabuteASA":"444.2485214","MDCK":"","MaxAbsEStateIndex":"17.04687719","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.04687719","MaxPartialCharge":"0.249167258","MinAbsEStateIndex":"2.568599337","MinAbsPartialCharge":"0.249167258","MinEStateIndex":"-7.592830284","MinPartialCharge":"-0.390451726","MolLogP":"4.3694","MolMR":"219.9262","MolWt":"789.116","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"compd.13","PAMPA":"-5.52","PC1":"0.80047816","PC2":"-0.353221541","PEOE_VSA1":"35.32807382","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.57099292","PEOE_VSA7":"80.93215485","PEOE_VSA8":"128.1146435","PEOE_VSA9":"29.43690385","PSA":"","Permeability":"-5.52","RRCK":"-4.95","R_Caco2":"","R_MDCK":"","R_PAMAP":"21.0","R_RRCK":"","RingCount":"2","SMILES":"C/C1=C\\[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"136.7650901","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"168.5415853","SMR_VSA6":"27.42434039","SMR_VSA7":"11.62517628","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Mono28', 'Me_dL', 'Me_dL', 'Sta', 'Me_dL']","Sequence_LogP":"[0.2794999999999998, 1.7657, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 29.1, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"131.1944384","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"226.4195871","SlogP_VSA6":"11.62517628","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"978","TPSA":"159.67","T_PAMPA":"11.0","VSA_EState1":"669.9276764","VSA_EState10":"0.0","VSA_EState2":"88.64826498","VSA_EState3":"-2.064881617","VSA_EState4":"-4.183866756","VSA_EState5":"-60.51449289","VSA_EState6":"-47.66437972","VSA_EState7":"-60.78525932","VSA_EState8":"-88.77972774","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.296708681"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
14
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.92e-16","BCUT2D_CHGLO":"-2.749291656","BCUT2D_LOGPHI":"-3.96e-16","BCUT2D_LOGPLOW":"-2.875347003","BCUT2D_MRHI":"-3.16e-16","BCUT2D_MRLOW":"-1.140044973","BCUT2D_MWHI":"-9.64e-17","BCUT2D_MWLOW":"-0.249287787","BalabanJ":"5.203843937","BertzCT":"4381.295539","CHCl3_3DPSA":"119.0","Caco2":"","Chi0":"108.2900105","Chi0n":"103.0410196","Chi0v":"27.04101961","Chi1":"56.08095655","Chi1n":"51.30925326","Chi1v":"13.50657778","Chi2n":"9.303731301","Chi2v":"9.303731301","Chi3n":"5.402214097","Chi3v":"5.402214097","Chi4n":"3.307295427","Chi4v":"3.307295427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"57.0","EState_VSA1":"302.7232344","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"74.08140313","ExactMolWt":"788.5775488","FpDensityMorgan1":"0.803571429","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.946428571","FractionCSP3":"0.813953488","H2O_3DPSA":"120.0","HELM":"PEPTIDE979{P.[Mono29].[Me_dL].[Me_dL].[Sta].[Me_dL]}$PEPTIDE979,PEPTIDE979,1:R1-6:R2$$$","HELM_URL":"PEPTIDE979{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Mono29/\">[Mono29]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Sta/\">[Sta]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>}$PEPTIDE979,PEPTIDE979,1:R1-6:R2$$$","HallKierAlpha":"-3.48","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"979","Ipc":"8.01e+44","Kappa1":"8.310033119","Kappa2":"21.8813952","Kappa3":"13.86682989","LabuteASA":"444.2485214","MDCK":"","MaxAbsEStateIndex":"17.04687719","MaxAbsPartialCharge":"0.390451726","MaxEStateIndex":"17.04687719","MaxPartialCharge":"0.249167258","MinAbsEStateIndex":"2.568599337","MinAbsPartialCharge":"0.249167258","MinEStateIndex":"-7.592830284","MinPartialCharge":"-0.390451726","MolLogP":"4.3694","MolMR":"219.9262","MolWt":"789.116","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"compd.14","PAMPA":"-5.0","PC1":"0.80047816","PC2":"-0.353221541","PEOE_VSA1":"35.32807382","PEOE_VSA10":"24.07156987","PEOE_VSA11":"2.823684157","PEOE_VSA12":"36.87427803","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.57099292","PEOE_VSA7":"80.93215485","PEOE_VSA8":"128.1146435","PEOE_VSA9":"29.43690385","PSA":"","Permeability":"-5.0","RRCK":"-4.95","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.0","R_RRCK":"","RingCount":"2","SMILES":"C/C1=C\\[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"136.7650901","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"168.5415853","SMR_VSA6":"27.42434039","SMR_VSA7":"11.62517628","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Mono29', 'Me_dL', 'Me_dL', 'Sta', 'Me_dL']","Sequence_LogP":"[0.2794999999999998, 1.7657, 1.1616, 1.1616, 0.5703999999999998, 1.1616]","Sequence_TPSA":"[20.31, 29.1, 20.31, 20.31, 49.33, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"131.1944384","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"226.4195871","SlogP_VSA6":"11.62517628","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"979","TPSA":"159.67","T_PAMPA":"35.0","VSA_EState1":"669.9276764","VSA_EState10":"0.0","VSA_EState2":"88.64826498","VSA_EState3":"-2.064881617","VSA_EState4":"-4.183866756","VSA_EState5":"-60.51449289","VSA_EState6":"-47.66437972","VSA_EState7":"-60.78525932","VSA_EState8":"-88.77972774","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.296708681"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
15
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"112.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"77.0","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"113.0","HELM":"PEPTIDE980{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE980,PEPTIDE980,1:R1-6:R2$$$","HELM_URL":"PEPTIDE980{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE980,PEPTIDE980,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"980","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"1NMe3","PAMPA":"-5.52","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"-5.31","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK'], ['Caco2', 'RRCK'], ['Caco2'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[25, 32, 999, 1018, 1027, 1030, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31'], ['-5.31', '-5.31'], ['-4.75'], ['-4.50', '-4.96'], ['-4.40', '-4.70'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2011_White', '2012_Rand', '2015_Hewitt', '2015_Lewis', '2015_Marelli', '2015_Nielsen', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"35.0","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
16
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"161.0","HELM":"PEPTIDE981{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE981,PEPTIDE981,1:R1-11:R2$$$","HELM_URL":"PEPTIDE981{<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/V/\">V</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meV/\">[meV]</a>.<a href=\"/monomers/Me_Bmt(E)/\">[Me_Bmt(E)]</a>}$PEPTIDE981,PEPTIDE981,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"981","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"Cyclosporine A","PAMPA":"","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.96","RRCK":"-5.96","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA'], ['PAMPA'], ['RRCK'], ['PAMPA', 'RRCK'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1, 22, 932, 1822, 1862, 2356, 7188, 7353]","Same_Peptides_Permeability":"[['-6.60'], ['-5.96'], ['-5.01'], ['-6.20'], ['-5.25'], ['-6.15', '-5.87'], ['-5.71', '-5.58'], ['-5.72']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Ahlbach', '2016_Hickey', '2017_Price', '2018_Naylor', '2021_Lee', '2022_Lee']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Bockus_1","Structurally_Unique_ID":"1","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147924715"},"row_index":15,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Bockus_1.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_2.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Hewitt.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Lewis.csv.jsonl ADDED
@@ -0,0 +1,2 @@
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"a low permeability at pH = 6.8 of <-6.55 logPe was measured in the PAMPA assay","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"147.0","HELM":"PEPTIDE1017{L.[dL].L.L.[dP].Y}$PEPTIDE1017,PEPTIDE1017,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1017{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE1017,PEPTIDE1017,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"1017","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"-5.7","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"Non-methylated cyclohexapeptide (1)","PAMPA":"-6.55","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"186.0","Permeability":"-6.55","RRCK":"","R_Caco2":"","R_MDCK":"80.0","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA', 'Caco2'], ['PAMPA', 'RRCK'], ['PAMPA'], ['PAMPA', 'Caco2']]","Same_Peptides_ID":"[10, 23, 1049, 2346, 2456, 7452]","Same_Peptides_Permeability":"[['-8.10'], ['-5.74'], ['-5.91', '-5.91'], ['-5.64', '-5.87'], ['-6.52'], ['-5.60', '-5.18']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Wang', '2018_Naylor', '2020_Hosono', '2023_Ghosh']","Sequence":"['L', 'dL', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Lewis","Structurally_Unique_ID":"10","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Lewis.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"107.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"109.0","HELM":"PEPTIDE1018{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE1018,PEPTIDE1018,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1018{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1018,PEPTIDE1018,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"1018","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"-4.96","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"Tri-N-Methylated cyclohexapeptide (2)","PAMPA":"-4.5","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"160.0","Permeability":"-4.5","RRCK":"","R_Caco2":"","R_MDCK":"75.0","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK'], ['Caco2', 'RRCK'], ['PAMPA', 'RRCK'], ['Caco2'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[25, 32, 980, 999, 1027, 1030, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31'], ['-5.31', '-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.40', '-4.70'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2011_White', '2012_Rand', '2015_Bockus_1', '2015_Hewitt', '2015_Marelli', '2015_Nielsen', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Lewis","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Lewis.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Marelli.csv.jsonl ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.97e-17","BCUT2D_CHGLO":"-2.647378053","BCUT2D_LOGPHI":"-6.52e-17","BCUT2D_LOGPLOW":"-2.870788908","BCUT2D_MRHI":"-2.81e-17","BCUT2D_MRLOW":"-1.017613109","BCUT2D_MWHI":"1.12e-15","BCUT2D_MWLOW":"-0.246798891","BalabanJ":"5.408609071","BertzCT":"1958.372713","CHCl3_3DPSA":"153.0","Caco2":"-6.82","Chi0":"53.92820323","Chi0n":"49.13277132","Chi0v":"15.13277132","Chi1":"28.31495458","Chi1n":"24.14409442","Chi1v":"7.35524004","Chi2n":"5.040590162","Chi2v":"5.040590162","Chi3n":"2.922246851","Chi3v":"2.922246851","Chi4n":"1.415452459","Chi4v":"1.415452459","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"157.6525126","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"46.770125","ExactMolWt":"454.2539828","FpDensityMorgan1":"0.59375","FpDensityMorgan2":"1.0","FpDensityMorgan3":"1.40625","FractionCSP3":"0.7","H2O_3DPSA":"153.0","HELM":"PEPTIDE1019{[Me_dA].A.A.A.A.[meA]}$PEPTIDE1019,PEPTIDE1019,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1019{<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1019,PEPTIDE1019,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"32","HeavyAtomMolWt":"420.256","ID":"1019","Ipc":"1400000000000.0","Kappa1":"5.652132883","Kappa2":"10.91393459","Kappa3":"6.408766604","LabuteASA":"235.3567923","MDCK":"","MaxAbsEStateIndex":"14.58084087","MaxAbsPartialCharge":"0.342816103","MaxEStateIndex":"14.58084087","MaxPartialCharge":"0.244989426","MinAbsEStateIndex":"1.878851251","MinAbsPartialCharge":"0.244989426","MinEStateIndex":"-5.721024122","MinPartialCharge":"-0.342816103","MolLogP":"-2.2874","MolMR":"114.8828","MolWt":"454.528","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"4","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"180","Original_Name_in_Source_Literature":"NMe(1,6)CHA (1)","PAMPA":"-8.3","PC1":"7.268106786","PC2":"-1.288474184","PEOE_VSA1":"31.03907287","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"41.1113527","PEOE_VSA8":"46.84985915","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-8.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"75.5373481","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.03907287","SMR_VSA4":"0.0","SMR_VSA5":"77.21870751","SMR_VSA6":"13.9516538","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'A', 'A', 'A', 'A', 'meA']","Sequence_LogP":"[0.1353999999999999, -0.2068000000000003, -0.2068000000000003, -0.2068000000000003, -0.2068000000000003, 0.1353999999999999]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"95.30190645","SlogP_VSA3":"28.7672231","SlogP_VSA4":"0.0","SlogP_VSA5":"82.23410939","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1019","TPSA":"157.02","T_PAMPA":"","VSA_EState1":"272.8669631","VSA_EState10":"0.0","VSA_EState2":"81.33161451","VSA_EState3":"-7.652388475","VSA_EState4":"0.0","VSA_EState5":"-21.46412505","VSA_EState6":"-33.01052083","VSA_EState7":"0.0","VSA_EState8":"-40.57154326","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.32276337"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.73e-17","BCUT2D_CHGLO":"-2.647378053","BCUT2D_LOGPHI":"-1.22e-16","BCUT2D_LOGPLOW":"-2.870788908","BCUT2D_MRHI":"2.7e-18","BCUT2D_MRLOW":"-1.017613109","BCUT2D_MWHI":"1.51e-15","BCUT2D_MWLOW":"-0.246798891","BalabanJ":"5.408609071","BertzCT":"1958.372713","CHCl3_3DPSA":"130.0","Caco2":"-5.62","Chi0":"53.92820323","Chi0n":"49.13277132","Chi0v":"15.13277132","Chi1":"28.31495458","Chi1n":"24.14409442","Chi1v":"7.35524004","Chi2n":"5.040590162","Chi2v":"5.040590162","Chi3n":"2.922246851","Chi3v":"2.922246851","Chi4n":"1.415452459","Chi4v":"1.415452459","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"157.6525126","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"46.770125","ExactMolWt":"454.2539828","FpDensityMorgan1":"0.59375","FpDensityMorgan2":"1.0","FpDensityMorgan3":"1.40625","FractionCSP3":"0.7","H2O_3DPSA":"131.0","HELM":"PEPTIDE1020{[meA].[dA].[dA].[dA].[dA].[Me_dA]}$PEPTIDE1020,PEPTIDE1020,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1020{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>}$PEPTIDE1020,PEPTIDE1020,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"32","HeavyAtomMolWt":"420.256","ID":"1020","Ipc":"1400000000000.0","Kappa1":"5.652132883","Kappa2":"10.91393459","Kappa3":"6.408766604","LabuteASA":"235.3567923","MDCK":"","MaxAbsEStateIndex":"14.58084087","MaxAbsPartialCharge":"0.342816103","MaxEStateIndex":"14.58084087","MaxPartialCharge":"0.244989426","MinAbsEStateIndex":"1.878851251","MinAbsPartialCharge":"0.244989426","MinEStateIndex":"-5.721024122","MinPartialCharge":"-0.342816103","MolLogP":"-2.2874","MolMR":"114.8828","MolWt":"454.528","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"4","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"180","Original_Name_in_Source_Literature":"NMe(1,6)CHA* (1*)","PAMPA":"-8.2","PC1":"7.268106786","PC2":"-1.288474184","PEOE_VSA1":"31.03907287","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"41.1113527","PEOE_VSA8":"46.84985915","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-8.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"75.5373481","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.03907287","SMR_VSA4":"0.0","SMR_VSA5":"77.21870751","SMR_VSA6":"13.9516538","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'dA', 'dA', 'dA', 'dA', 'Me_dA']","Sequence_LogP":"[0.1353999999999999, -0.2068000000000003, -0.2068000000000003, -0.2068000000000003, -0.2068000000000003, 0.1353999999999999]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"95.30190645","SlogP_VSA3":"28.7672231","SlogP_VSA4":"0.0","SlogP_VSA5":"82.23410939","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1020","TPSA":"157.02","T_PAMPA":"","VSA_EState1":"272.8669631","VSA_EState10":"0.0","VSA_EState2":"81.33161451","VSA_EState3":"-7.652388475","VSA_EState4":"0.0","VSA_EState5":"-21.46412505","VSA_EState6":"-33.01052083","VSA_EState7":"0.0","VSA_EState8":"-40.57154326","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.32276337"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.17e-17","BCUT2D_CHGLO":"-2.64135625","BCUT2D_LOGPHI":"-9.2e-17","BCUT2D_LOGPLOW":"-2.869780413","BCUT2D_MRHI":"-2.18e-18","BCUT2D_MRLOW":"-1.014939906","BCUT2D_MWHI":"1.62e-15","BCUT2D_MWLOW":"-0.246794976","BalabanJ":"5.395693454","BertzCT":"1958.372713","CHCl3_3DPSA":"152.0","Caco2":"-6.76","Chi0":"53.92820323","Chi0n":"49.13277132","Chi0v":"15.13277132","Chi1":"28.31495458","Chi1n":"24.14409442","Chi1v":"7.35524004","Chi2n":"5.040590162","Chi2v":"5.040590162","Chi3n":"2.922246851","Chi3v":"2.922246851","Chi4n":"1.415452459","Chi4v":"1.415452459","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"157.6525126","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"46.770125","ExactMolWt":"454.2539828","FpDensityMorgan1":"0.59375","FpDensityMorgan2":"0.9375","FpDensityMorgan3":"1.28125","FractionCSP3":"0.7","H2O_3DPSA":"145.0","HELM":"PEPTIDE1021{[Me_dA].A.A.A.[meA].A}$PEPTIDE1021,PEPTIDE1021,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1021{<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>}$PEPTIDE1021,PEPTIDE1021,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"32","HeavyAtomMolWt":"420.256","ID":"1021","Ipc":"1400000000000.0","Kappa1":"5.652132883","Kappa2":"10.91393459","Kappa3":"6.408766604","LabuteASA":"235.3567923","MDCK":"","MaxAbsEStateIndex":"14.39684202","MaxAbsPartialCharge":"0.342816103","MaxEStateIndex":"14.39684202","MaxPartialCharge":"0.244773808","MinAbsEStateIndex":"1.899860348","MinAbsPartialCharge":"0.244773808","MinEStateIndex":"-5.60464976","MinPartialCharge":"-0.342816103","MolLogP":"-2.2874","MolMR":"114.8828","MolWt":"454.528","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"4","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"180","Original_Name_in_Source_Literature":"NMe(1,5)CHA (2)","PAMPA":"-8.2","PC1":"7.333603184","PC2":"-1.27190492","PEOE_VSA1":"31.03907287","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"41.1113527","PEOE_VSA8":"46.84985915","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-8.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O","SMR_VSA1":"75.5373481","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.03907287","SMR_VSA4":"0.0","SMR_VSA5":"77.21870751","SMR_VSA6":"13.9516538","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'A', 'A', 'A', 'meA', 'A']","Sequence_LogP":"[0.1353999999999999, -0.2068000000000003, -0.2068000000000003, -0.2068000000000003, 0.1353999999999999, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"95.30190645","SlogP_VSA3":"28.7672231","SlogP_VSA4":"0.0","SlogP_VSA5":"82.23410939","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1021","TPSA":"157.02","T_PAMPA":"","VSA_EState1":"272.7485202","VSA_EState10":"0.0","VSA_EState2":"81.42657979","VSA_EState3":"-7.747353753","VSA_EState4":"0.0","VSA_EState5":"-21.46412505","VSA_EState6":"-33.01052083","VSA_EState7":"0.0","VSA_EState8":"-40.45310033","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.32276337"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.81e-17","BCUT2D_CHGLO":"-2.64135625","BCUT2D_LOGPHI":"-1.7e-17","BCUT2D_LOGPLOW":"-2.869780413","BCUT2D_MRHI":"-5.8e-17","BCUT2D_MRLOW":"-1.014939906","BCUT2D_MWHI":"1.65e-15","BCUT2D_MWLOW":"-0.246794976","BalabanJ":"5.395693454","BertzCT":"1958.372713","CHCl3_3DPSA":"141.0","Caco2":"-5.44","Chi0":"53.92820323","Chi0n":"49.13277132","Chi0v":"15.13277132","Chi1":"28.31495458","Chi1n":"24.14409442","Chi1v":"7.35524004","Chi2n":"5.040590162","Chi2v":"5.040590162","Chi3n":"2.922246851","Chi3v":"2.922246851","Chi4n":"1.415452459","Chi4v":"1.415452459","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"157.6525126","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"46.770125","ExactMolWt":"454.2539828","FpDensityMorgan1":"0.59375","FpDensityMorgan2":"0.9375","FpDensityMorgan3":"1.28125","FractionCSP3":"0.7","H2O_3DPSA":"142.0","HELM":"PEPTIDE1022{[meA].[dA].[dA].[dA].[Me_dA].[dA]}$PEPTIDE1022,PEPTIDE1022,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1022{<a 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href=\"/monomers/dA/\">[dA]</a>}$PEPTIDE1022,PEPTIDE1022,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"32","HeavyAtomMolWt":"420.256","ID":"1022","Ipc":"1400000000000.0","Kappa1":"5.652132883","Kappa2":"10.91393459","Kappa3":"6.408766604","LabuteASA":"235.3567923","MDCK":"","MaxAbsEStateIndex":"14.39684202","MaxAbsPartialCharge":"0.342816103","MaxEStateIndex":"14.39684202","MaxPartialCharge":"0.244773808","MinAbsEStateIndex":"1.899860348","MinAbsPartialCharge":"0.244773808","MinEStateIndex":"-5.60464976","MinPartialCharge":"-0.342816103","MolLogP":"-2.2874","MolMR":"114.8828","MolWt":"454.528","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"4","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"180","Original_Name_in_Source_Literature":"NMe(1,5)CHA* 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-0.2068000000000003, -0.2068000000000003, -0.2068000000000003, 0.1353999999999999, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"95.30190645","SlogP_VSA3":"28.7672231","SlogP_VSA4":"0.0","SlogP_VSA5":"82.23410939","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1022","TPSA":"157.02","T_PAMPA":"","VSA_EState1":"272.7485202","VSA_EState10":"0.0","VSA_EState2":"81.42657979","VSA_EState3":"-7.747353753","VSA_EState4":"0.0","VSA_EState5":"-21.46412505","VSA_EState6":"-33.01052083","VSA_EState7":"0.0","VSA_EState8":"-40.45310033","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.32276337"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.07e-16","BCUT2D_CHGLO":"-2.661168589","BCUT2D_LOGPHI":"-1.2e-16","BCUT2D_LOGPLOW":"-2.858253088","BCUT2D_MRHI":"-3.21e-17","BCUT2D_MRLOW":"-1.01902049","BCUT2D_MWHI":"1e-15","BCUT2D_MWLOW":"-0.24679929","BalabanJ":"5.742366974","BertzCT":"1991.234166","CHCl3_3DPSA":"105.0","Caco2":"-6.1","Chi0":"58.92820323","Chi0n":"54.13277132","Chi0v":"16.13277132","Chi1":"30.73760431","Chi1n":"26.69688083","Chi1v":"7.802453635","Chi2n":"5.487803757","Chi2v":"5.487803757","Chi3n":"3.348944141","Chi3v":"3.348944141","Chi4n":"1.616997705","Chi4v":"1.616997705","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"170.7843591","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"52.17099218","ExactMolWt":"482.2852829","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.882352941","FpDensityMorgan3":"1.147058824","FractionCSP3":"0.727272727","H2O_3DPSA":"107.0","HELM":"PEPTIDE1023{[Me_dA].[meA].A.[meA].[meA].A}$PEPTIDE1023,PEPTIDE1023,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1023{<a 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href=\"/monomers/A/\">A</a>}$PEPTIDE1023,PEPTIDE1023,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"34","HeavyAtomMolWt":"444.278","ID":"1023","Ipc":"12000000000000.0","Kappa1":"5.78653489","Kappa2":"11.29881176","Kappa3":"6.029973398","LabuteASA":"254.0103882","MDCK":"","MaxAbsEStateIndex":"14.74058605","MaxAbsPartialCharge":"0.34280165","MaxEStateIndex":"14.74058605","MaxPartialCharge":"0.244989426","MinAbsEStateIndex":"2.041351251","MinAbsPartialCharge":"0.244989426","MinEStateIndex":"-5.842703032","MinPartialCharge":"-0.34280165","MolLogP":"-1.603","MolMR":"124.1374","MolWt":"482.582","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"192","Original_Name_in_Source_Literature":"NMe(1,2,4,5)CHA 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0.1353999999999999, -0.2068000000000003, 0.1353999999999999, 0.1353999999999999, -0.2068000000000003]","Sequence_TPSA":"[20.31, 20.31, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"119.0533797","SlogP_VSA3":"28.7672231","SlogP_VSA4":"0.0","SlogP_VSA5":"90.45866073","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1023","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"308.6700206","VSA_EState10":"0.0","VSA_EState2":"79.58833133","VSA_EState3":"-4.199720695","VSA_EState4":"0.0","VSA_EState5":"-22.76900708","VSA_EState6":"-34.70739694","VSA_EState7":"0.0","VSA_EState8":"-52.58222718","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.426197795"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.34e-16","BCUT2D_CHGLO":"-2.661168589","BCUT2D_LOGPHI":"-1.64e-16","BCUT2D_LOGPLOW":"-2.858253088","BCUT2D_MRHI":"-3.71e-18","BCUT2D_MRLOW":"-1.01902049","BCUT2D_MWHI":"1.18e-15","BCUT2D_MWLOW":"-0.24679929","BalabanJ":"5.742366974","BertzCT":"1991.234166","CHCl3_3DPSA":"115.0","Caco2":"-5.57","Chi0":"58.92820323","Chi0n":"54.13277132","Chi0v":"16.13277132","Chi1":"30.73760431","Chi1n":"26.69688083","Chi1v":"7.802453635","Chi2n":"5.487803757","Chi2v":"5.487803757","Chi3n":"3.348944141","Chi3v":"3.348944141","Chi4n":"1.616997705","Chi4v":"1.616997705","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"170.7843591","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"52.17099218","ExactMolWt":"482.2852829","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.882352941","FpDensityMorgan3":"1.147058824","FractionCSP3":"0.727272727","H2O_3DPSA":"114.0","HELM":"PEPTIDE1024{[meA].[Me_dA].[dA].[Me_dA].[Me_dA].[dA]}$PEPTIDE1024,PEPTIDE1024,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1024{<a 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href=\"/monomers/dA/\">[dA]</a>}$PEPTIDE1024,PEPTIDE1024,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"34","HeavyAtomMolWt":"444.278","ID":"1024","Ipc":"12000000000000.0","Kappa1":"5.78653489","Kappa2":"11.29881176","Kappa3":"6.029973398","LabuteASA":"254.0103882","MDCK":"","MaxAbsEStateIndex":"14.74058605","MaxAbsPartialCharge":"0.34280165","MaxEStateIndex":"14.74058605","MaxPartialCharge":"0.244989426","MinAbsEStateIndex":"2.041351251","MinAbsPartialCharge":"0.244989426","MinEStateIndex":"-5.842703032","MinPartialCharge":"-0.34280165","MolLogP":"-1.603","MolMR":"124.1374","MolWt":"482.582","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"192","Original_Name_in_Source_Literature":"NMe(1,2,4,5)CHA* 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'dA']","Sequence_LogP":"[0.1353999999999999, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, 0.1353999999999999, -0.2068000000000003]","Sequence_TPSA":"[20.31, 20.31, 29.1, 20.31, 20.31, 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7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.65e-17","BCUT2D_CHGLO":"-2.700230762","BCUT2D_LOGPHI":"1.74e-17","BCUT2D_LOGPLOW":"-2.884298199","BCUT2D_MRHI":"3.5e-16","BCUT2D_MRLOW":"-1.088155098","BCUT2D_MWHI":"10.09623236","BCUT2D_MWLOW":"-0.246557889","BalabanJ":"2.324497146","BertzCT":"4980.225631","CHCl3_3DPSA":"162.0","Caco2":"-5.82","Chi0":"96.83701593","Chi0n":"89.9354468","Chi0v":"29.9354468","Chi1":"53.6786032","Chi1n":"45.57171444","Chi1v":"15.92739817","Chi2n":"10.8627483","Chi2v":"10.8627483","Chi3n":"7.139349314","Chi3v":"7.139349314","Chi4n":"4.460927704","Chi4v":"4.460927704","Detection_Limit_1":"permeability -10 is the value described in the original paper","Detection_Limit_2":"","EPSA":"","EState_VSA1":"328.662965","EState_VSA10":"28.86809672","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"53.64327536","ExactMolWt":"848.4584963","FpDensityMorgan1":"0.838709677","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.193548387","FractionCSP3":"0.446808511","H2O_3DPSA":"166.0","HELM":"PEPTIDE1025{[Me_dW].[meK].T.[meF].P.F}$PEPTIDE1025,PEPTIDE1025,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1025{<a href=\"/monomers/Me_dW/\">[Me_dW]</a>.<a href=\"/monomers/meK/\">[meK]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE1025,PEPTIDE1025,1:R1-6:R2$$$","HallKierAlpha":"-6.06","HeavyAtomCount":"62","HeavyAtomMolWt":"788.566","ID":"1025","Ipc":"4.84e+39","Kappa1":"11.54409371","Kappa2":"20.66986389","Kappa3":"10.33567602","LabuteASA":"447.1956908","MDCK":"","MaxAbsEStateIndex":"17.32329901","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.32329901","MaxPartialCharge":"0.247773878","MinAbsEStateIndex":"0.745701466","MinAbsPartialCharge":"0.247773878","MinEStateIndex":"-7.1224226","MinPartialCharge":"-0.390716755","MolLogP":"2.1608","MolMR":"235.1513","MolWt":"849.046","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"330","Original_Name_in_Source_Literature":"NMe(1,2,4)VHP 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'meK', 'T', 'meF', 'P', 'F']","Sequence_LogP":"[1.8394999999999997, 0.2444999999999998, -0.1918000000000002, 1.3581999999999996, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[36.1, 46.33, 38.33, 20.31, 20.31, 29.1]","SlogP_VSA1":"16.33934368","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"142.6683013","SlogP_VSA3":"47.88599781","SlogP_VSA4":"0.0","SlogP_VSA5":"129.4278331","SlogP_VSA6":"90.76675712","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1025","TPSA":"201.48","T_PAMPA":"","VSA_EState1":"541.3761215","VSA_EState10":"0.0","VSA_EState2":"91.01393359","VSA_EState3":"-3.273022443","VSA_EState4":"-11.44680672","VSA_EState5":"-26.59404724","VSA_EState6":"-68.69398338","VSA_EState7":"-56.50025149","VSA_EState8":"-34.79861053","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.14146736"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.65e-17","BCUT2D_CHGLO":"-2.700230762","BCUT2D_LOGPHI":"1.74e-17","BCUT2D_LOGPLOW":"-2.884298199","BCUT2D_MRHI":"3.5e-16","BCUT2D_MRLOW":"-1.088155098","BCUT2D_MWHI":"10.09623236","BCUT2D_MWLOW":"-0.246557889","BalabanJ":"2.324497146","BertzCT":"4980.225631","CHCl3_3DPSA":"175.0","Caco2":"-6.14","Chi0":"96.83701593","Chi0n":"89.9354468","Chi0v":"29.9354468","Chi1":"53.6786032","Chi1n":"45.57171444","Chi1v":"15.92739817","Chi2n":"10.8627483","Chi2v":"10.8627483","Chi3n":"7.139349314","Chi3v":"7.139349314","Chi4n":"4.460927704","Chi4v":"4.460927704","Detection_Limit_1":"permeability -10 is the value described in the original paper","Detection_Limit_2":"","EPSA":"","EState_VSA1":"328.662965","EState_VSA10":"28.86809672","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"53.64327536","ExactMolWt":"848.4584963","FpDensityMorgan1":"0.838709677","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.193548387","FractionCSP3":"0.446808511","H2O_3DPSA":"149.0","HELM":"PEPTIDE1026{[meW].[Me_dK].[dT].[Me_dF].[dP].[dF]}$PEPTIDE1026,PEPTIDE1026,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1026{<a href=\"/monomers/meW/\">[meW]</a>.<a href=\"/monomers/Me_dK/\">[Me_dK]</a>.<a href=\"/monomers/dT/\">[dT]</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1026,PEPTIDE1026,1:R1-6:R2$$$","HallKierAlpha":"-6.06","HeavyAtomCount":"62","HeavyAtomMolWt":"788.566","ID":"1026","Ipc":"4.84e+39","Kappa1":"11.54409371","Kappa2":"20.66986389","Kappa3":"10.33567602","LabuteASA":"447.1956908","MDCK":"","MaxAbsEStateIndex":"17.32329901","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.32329901","MaxPartialCharge":"0.247773878","MinAbsEStateIndex":"0.745701466","MinAbsPartialCharge":"0.247773878","MinEStateIndex":"-7.1224226","MinPartialCharge":"-0.390716755","MolLogP":"2.1608","MolMR":"235.1513","MolWt":"849.046","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"330","Original_Name_in_Source_Literature":"NMe(1,2,4)VHP* (4*)","PAMPA":"-10.0","PC1":"3.36348353","PC2":"6.647991091","PEOE_VSA1":"46.02479407","PEOE_VSA10":"38.93103897","PEOE_VSA11":"4.235526235","PEOE_VSA12":"36.87427803","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.5514432","PEOE_VSA7":"67.94614949","PEOE_VSA8":"107.483209","PEOE_VSA9":"36.23670626","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"46.34600331","SMR_VSA2":"1.431199657","SMR_VSA3":"35.1962689","SMR_VSA4":"5.719716976","SMR_VSA5":"100.0226642","SMR_VSA6":"33.92120007","SMR_VSA7":"107.4571116","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meW', 'Me_dK', 'dT', 'Me_dF', 'dP', 'dF']","Sequence_LogP":"[1.8394999999999997, 0.2444999999999998, -0.8459000000000001, 1.3581999999999996, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[36.1, 46.33, 49.33, 20.31, 20.31, 29.1]","SlogP_VSA1":"16.33934368","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"142.6683013","SlogP_VSA3":"47.88599781","SlogP_VSA4":"0.0","SlogP_VSA5":"129.4278331","SlogP_VSA6":"90.76675712","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"1026","TPSA":"201.48","T_PAMPA":"","VSA_EState1":"541.3761215","VSA_EState10":"0.0","VSA_EState2":"91.01393359","VSA_EState3":"-3.273022443","VSA_EState4":"-11.44680672","VSA_EState5":"-26.59404724","VSA_EState6":"-68.69398338","VSA_EState7":"-56.50025149","VSA_EState8":"-34.79861053","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.14146736"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"111.0","Caco2":"-4.7","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"107.0","HELM":"PEPTIDE1027{[Me_dL].[meL].L.[dP].[meY].L}$PEPTIDE1027,PEPTIDE1027,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1027{<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>.<a href=\"/monomers/L/\">L</a>}$PEPTIDE1027,PEPTIDE1027,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"1027","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"PLP (5)","PAMPA":"-4.4","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK'], ['Caco2', 'RRCK'], ['PAMPA', 'RRCK'], ['Caco2'], ['PAMPA', 'MDCK'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[25, 32, 980, 999, 1018, 1030, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31'], ['-5.31', '-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.50', '-4.96'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2011_White', '2012_Rand', '2015_Bockus_1', '2015_Hewitt', '2015_Lewis', '2015_Nielsen', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['Me_dL', 'meL', 'L', 'dP', 'meY', 'L']","Sequence_LogP":"[1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995]","Sequence_TPSA":"[20.31, 20.31, 29.1, 20.31, 40.540000000000006, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Marelli","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Marelli.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.88e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.49e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"4.96e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"113.0","Caco2":"-4.82","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"110.0","HELM":"PEPTIDE1028{[meL].[Me_dL].[dL].P.[Me_dY].[dL]}$PEPTIDE1028,PEPTIDE1028,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1028{<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dY/\">[Me_dY]</a>.<a href=\"/monomers/dL/\">[dL]</a>}$PEPTIDE1028,PEPTIDE1028,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"1028","Ipc":"1.19e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"PLP* (5*)","PAMPA":"-4.3","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'Me_dL', 'dL', 'P', 'Me_dY', 'dL']","Sequence_LogP":"[1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996, 0.8193999999999995]","Sequence_TPSA":"[20.31, 20.31, 29.1, 20.31, 40.540000000000006, 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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Nielsen.csv.jsonl ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.22e-16","BCUT2D_CHGLO":"-2.741935542","BCUT2D_LOGPHI":"-2.87e-16","BCUT2D_LOGPLOW":"-2.883987128","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.136422425","BCUT2D_MWHI":"-2.09e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"5.286339242","BertzCT":"4321.784059","CHCl3_3DPSA":"118.0","Caco2":"","Chi0":"104.5994116","Chi0n":"99.04101961","Chi0v":"27.04101961","Chi1":"54.70103559","Chi1n":"49.30925326","Chi1v":"13.50657778","Chi2n":"9.316927902","Chi2v":"9.316927902","Chi3n":"5.41141641","Chi3v":"5.41141641","Chi4n":"3.291245642","Chi4v":"3.291245642","Detection_Limit_1":"< -7","Detection_Limit_2":"","EPSA":"","EState_VSA1":"301.3819036","EState_VSA10":"27.49733817","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"71.33988602","ExactMolWt":"784.5462486","FpDensityMorgan1":"0.607142857","FpDensityMorgan2":"0.964285714","FpDensityMorgan3":"1.357142857","FractionCSP3":"0.720930233","H2O_3DPSA":"118.0","HELM":"PEPTIDE1029{L.[Me_dL].[meL].L.[Me_dL].[meY]}$PEPTIDE1029,PEPTIDE1029,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1029{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a 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'Me_dL', 'meL', 'L', 'Me_dL', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.5933876","SlogP_VSA3":"35.14014801","SlogP_VSA4":"29.46978843","SlogP_VSA5":"200.5293375","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Nielsen","Structurally_Unique_ID":"1029","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"636.0469611","VSA_EState10":"0.0","VSA_EState2":"90.27332142","VSA_EState3":"-2.20584677","VSA_EState4":"-3.059837356","VSA_EState5":"-64.26925466","VSA_EState6":"-54.9199331","VSA_EState7":"-41.50034617","VSA_EState8":"-84.11506443","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.282508899"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Nielsen.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"108.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"109.0","HELM":"PEPTIDE1030{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE1030,PEPTIDE1030,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1030{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a 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['Caco2', 'RRCK'], ['PAMPA', 'RRCK'], ['Caco2'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[25, 32, 980, 999, 1018, 1027, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31'], ['-5.31', '-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.50', '-4.96'], ['-4.40', '-4.70'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2011_White', '2012_Rand', '2015_Bockus_1', '2015_Hewitt', '2015_Lewis', '2015_Marelli', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Nielsen","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.329549016"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Nielsen.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.41e-16","BCUT2D_CHGLO":"-2.716026898","BCUT2D_LOGPHI":"-1.94e-16","BCUT2D_LOGPLOW":"-2.865473288","BCUT2D_MRHI":"-9.76e-17","BCUT2D_MRLOW":"-1.135660023","BCUT2D_MWHI":"9.1e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.033918117","BertzCT":"3923.258795","CHCl3_3DPSA":"108.0","Caco2":"","Chi0":"90.59941163","Chi0n":"85.04101961","Chi0v":"25.04101961","Chi1":"48.20103559","Chi1n":"42.80925326","Chi1v":"13.00657778","Chi2n":"9.0405347","Chi2v":"9.0405347","Chi3n":"5.621826607","Chi3v":"5.621826607","Chi4n":"3.553897686","Chi4v":"3.553897686","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"273.9743351","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"60.37381757","ExactMolWt":"724.4523483","FpDensityMorgan1":"0.788461538","FpDensityMorgan2":"1.25","FpDensityMorgan3":"1.711538462","FractionCSP3":"0.692307692","H2O_3DPSA":"108.0","HELM":"PEPTIDE1031{L.[dP].[meL].L.[dP].[meY]}$PEPTIDE1031,PEPTIDE1031,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1031{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1031,PEPTIDE1031,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"1031","Ipc":"4.6099999999999996e+33","Kappa1":"8.543423","Kappa2":"17.5727021","Kappa3":"9.628151798","LabuteASA":"392.8604384","MDCK":"","MaxAbsEStateIndex":"16.55144495","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.55144495","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.782169525","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.045655375","MinPartialCharge":"-0.507966645","MolLogP":"2.6922","MolMR":"196.6232","MolWt":"724.944","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"288","Original_Name_in_Source_Literature":"compound.3","PAMPA":"-5.17","PC1":"3.47451935","PC2":"-1.346235098","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"79.94063627","PEOE_VSA8":"97.74395021","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"114.8329532","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"128.2021067","SMR_VSA6":"26.94537317","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"124.6354531","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"169.4185162","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Nielsen","Structurally_Unique_ID":"1031","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"528.6812183","VSA_EState10":"0.0","VSA_EState2":"89.14231972","VSA_EState3":"-1.424227647","VSA_EState4":"-2.75546106","VSA_EState5":"-46.88102794","VSA_EState6":"-49.74796556","VSA_EState7":"-48.93336915","VSA_EState8":"-56.83148666","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.371992764"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Nielsen.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Schwochert.csv.jsonl ADDED
@@ -0,0 +1,13 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.4e-16","BCUT2D_CHGLO":"-2.732940883","BCUT2D_LOGPHI":"-2.25e-16","BCUT2D_LOGPLOW":"-2.866993834","BCUT2D_MRHI":"-8.24e-17","BCUT2D_MRLOW":"-1.136160472","BCUT2D_MWHI":"2.65e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.885288295","BertzCT":"4117.809889","CHCl3_3DPSA":"105.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.41236046","Chi1n":"46.08564646","Chi1v":"13.23018458","Chi2n":"9.152338099","Chi2v":"9.152338099","Chi3n":"5.491439117","Chi3v":"5.491439117","Chi4n":"3.407377919","Chi4v":"3.407377919","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"76.0","EState_VSA1":"287.8711177","EState_VSA10":"24.71473753","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.833333333","FpDensityMorgan2":"1.444444444","FpDensityMorgan3":"2.055555556","FractionCSP3":"0.707317073","H2O_3DPSA":"105.0","HELM":"PEPTIDE1032{[iBu_Gly].[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE1032,PEPTIDE1032,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1032{<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1032,PEPTIDE1032,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"1032","Ipc":"4.96e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.1778916","MDCK":"","MaxAbsEStateIndex":"17.08875036","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.08875036","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.88335208","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.402782653","MinPartialCharge":"-0.507966645","MolLogP":"3.528","MolMR":"207.9335","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"2","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"Cmpd.1","PAMPA":"","PC1":"2.76630132","PC2":"-0.863759056","PEOE_VSA1":"34.9181702","PEOE_VSA10":"35.83897418","PEOE_VSA11":"1.411842078","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"73.08874416","PEOE_VSA8":"112.9443284","PEOE_VSA9":"21.5752038","PSA":"","Permeability":"-5.26","RRCK":"-5.26","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)CN(CC(C)C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"123.016421","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"29.80936201","SMR_VSA4":"23.57583074","SMR_VSA5":"123.1421487","SMR_VSA6":"40.41805975","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['iBu_Gly', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.7731000000000001, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"5.309813353","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"136.990157","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"179.9717605","SlogP_VSA6":"24.16967483","SlogP_VSA7":"1.411842078","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1032","TPSA":"150.88","T_PAMPA":"","VSA_EState1":"581.9687933","VSA_EState10":"0.0","VSA_EState2":"86.89229558","VSA_EState3":"1.057836198","VSA_EState4":"-2.92749602","VSA_EState5":"-55.44396384","VSA_EState6":"-45.20961243","VSA_EState7":"-38.61164524","VSA_EState8":"-83.9762075","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"1","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.371304996"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.86e-16","BCUT2D_CHGLO":"-2.72469743","BCUT2D_LOGPHI":"-2.08e-16","BCUT2D_LOGPLOW":"-2.871903118","BCUT2D_MRHI":"-9.37e-17","BCUT2D_MRLOW":"-1.135664369","BCUT2D_MWHI":"2.76e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.787124614","BertzCT":"4010.47427","CHCl3_3DPSA":"117.0","Caco2":"","Chi0":"95.09941163","Chi0n":"89.54101961","Chi0v":"25.54101961","Chi1":"50.20103559","Chi1n":"44.80925326","Chi1v":"13.00657778","Chi2n":"8.928731301","Chi2v":"8.928731301","Chi3n":"5.278090472","Chi3v":"5.278090472","Chi4n":"3.278654446","Chi4v":"3.278654446","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"77.5","EState_VSA1":"281.3051944","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"740.4836484","FpDensityMorgan1":"0.849056604","FpDensityMorgan2":"1.433962264","FpDensityMorgan3":"2.018867925","FractionCSP3":"0.7","H2O_3DPSA":"117.0","HELM":"PEPTIDE1033{L.[iBu_Gly].[meL].L.[dP].[meY]}$PEPTIDE1033,PEPTIDE1033,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1033{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1033,PEPTIDE1033,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"53","HeavyAtomMolWt":"676.475","ID":"1033","Ipc":"4.49e+36","Kappa1":"8.475622976","Kappa2":"19.25048022","Kappa3":"11.91836383","LabuteASA":"405.8510936","MDCK":"","MaxAbsEStateIndex":"16.79912068","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.79912068","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.837975654","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.1791563","MinPartialCharge":"-0.507966645","MolLogP":"3.1858","MolMR":"203.3062","MolWt":"740.987","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"296","Original_Name_in_Source_Literature":"Cmpd.2","PAMPA":"","PC1":"2.940827907","PC2":"-0.957238065","PEOE_VSA1":"35.32807382","PEOE_VSA10":"35.83897418","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"73.08874416","PEOE_VSA8":"101.8562259","PEOE_VSA9":"21.5752038","PSA":"","Permeability":"-5.13","RRCK":"-5.13","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(CC(C)C)C1=O","SMR_VSA1":"120.3159874","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"123.1421487","SMR_VSA6":"33.44223285","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'iBu_Gly', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.7731000000000001, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"175.8594849","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1033","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"561.3440726","VSA_EState10":"0.0","VSA_EState2":"88.77968284","VSA_EState3":"-1.684573862","VSA_EState4":"-2.842318269","VSA_EState5":"-54.39783061","VSA_EState6":"-44.15080051","VSA_EState7":"-37.91067748","VSA_EState8":"-76.63755469","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.332485123"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.75e-16","BCUT2D_CHGLO":"-2.731657716","BCUT2D_LOGPHI":"-1.98e-16","BCUT2D_LOGPLOW":"-2.872190902","BCUT2D_MRHI":"-1.08e-16","BCUT2D_MRLOW":"-1.135843691","BCUT2D_MWHI":"4.09e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.801960307","BertzCT":"4010.47427","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"95.09941163","Chi0n":"89.54101961","Chi0v":"25.54101961","Chi1":"50.20103559","Chi1n":"44.80925326","Chi1v":"13.00657778","Chi2n":"8.928731301","Chi2v":"8.928731301","Chi3n":"5.278090472","Chi3v":"5.278090472","Chi4n":"3.306605296","Chi4v":"3.306605296","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"77.0","EState_VSA1":"281.3051944","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"740.4836484","FpDensityMorgan1":"0.849056604","FpDensityMorgan2":"1.452830189","FpDensityMorgan3":"2.056603774","FractionCSP3":"0.7","H2O_3DPSA":"131.0","HELM":"PEPTIDE1034{L.[Me_dL].[iBu_Gly].L.[dP].[meY]}$PEPTIDE1034,PEPTIDE1034,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1034{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1034,PEPTIDE1034,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"53","HeavyAtomMolWt":"676.475","ID":"1034","Ipc":"4.65e+37","Kappa1":"8.475622976","Kappa2":"19.25048022","Kappa3":"11.91836383","LabuteASA":"405.8510936","MDCK":"","MaxAbsEStateIndex":"16.89372059","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.89372059","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.843090434","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.430866907","MinPartialCharge":"-0.507966645","MolLogP":"3.1858","MolMR":"203.3062","MolWt":"740.987","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"296","Original_Name_in_Source_Literature":"Cmpd.3","PAMPA":"","PC1":"2.81493222","PC2":"-0.971819619","PEOE_VSA1":"35.32807382","PEOE_VSA10":"35.83897418","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"73.08874416","PEOE_VSA8":"101.8562259","PEOE_VSA9":"21.5752038","PSA":"","Permeability":"-5.51","RRCK":"-5.51","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CN(CC(C)C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"120.3159874","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"123.1421487","SMR_VSA6":"33.44223285","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'iBu_Gly', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.7731000000000001, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"175.8594849","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1034","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"561.7682491","VSA_EState10":"0.0","VSA_EState2":"88.70409891","VSA_EState3":"-1.609090385","VSA_EState4":"-2.850645546","VSA_EState5":"-54.50220735","VSA_EState6":"-44.28350579","VSA_EState7":"-37.9413835","VSA_EState8":"-76.78551542","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.332485123"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.32e-16","BCUT2D_CHGLO":"-2.735688478","BCUT2D_LOGPHI":"-1.99e-16","BCUT2D_LOGPLOW":"-2.869894082","BCUT2D_MRHI":"-1.05e-16","BCUT2D_MRLOW":"-1.136362542","BCUT2D_MWHI":"2.93e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.793534686","BertzCT":"4010.47427","CHCl3_3DPSA":"120.0","Caco2":"","Chi0":"95.09941163","Chi0n":"89.54101961","Chi0v":"25.54101961","Chi1":"50.20103559","Chi1n":"44.80925326","Chi1v":"13.00657778","Chi2n":"8.928731301","Chi2v":"8.928731301","Chi3n":"5.278090472","Chi3v":"5.278090472","Chi4n":"3.300006996","Chi4v":"3.300006996","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"78.0","EState_VSA1":"281.3051944","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"740.4836484","FpDensityMorgan1":"0.830188679","FpDensityMorgan2":"1.396226415","FpDensityMorgan3":"1.981132075","FractionCSP3":"0.7","H2O_3DPSA":"120.0","HELM":"PEPTIDE1035{L.[Me_dL].[meL].L.[dP].[Bn(4-OH)_Gly]}$PEPTIDE1035,PEPTIDE1035,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1035{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Bn(4-OH)_Gly/\">[Bn(4-OH)_Gly]</a>}$PEPTIDE1035,PEPTIDE1035,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"53","HeavyAtomMolWt":"676.475","ID":"1035","Ipc":"7.709999999999999e+36","Kappa1":"8.475622976","Kappa2":"19.25048022","Kappa3":"11.91836383","LabuteASA":"405.8510936","MDCK":"","MaxAbsEStateIndex":"16.88435321","MaxAbsPartialCharge":"0.507966626","MaxEStateIndex":"16.88435321","MaxPartialCharge":"0.293092071","MinAbsEStateIndex":"1.781448313","MinAbsPartialCharge":"0.293092071","MinEStateIndex":"-7.406587695","MinPartialCharge":"-0.507966626","MolLogP":"3.5334","MolMR":"203.0562","MolWt":"740.987","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"296","Original_Name_in_Source_Literature":"Cmpd.4","PAMPA":"","PC1":"2.807166566","PC2":"-0.911730557","PEOE_VSA1":"35.32807382","PEOE_VSA10":"35.83897418","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"92.74178387","PEOE_VSA9":"24.31672091","PSA":"","Permeability":"-5.2","RRCK":"-5.2","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(Cc2ccc(O)cc2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"120.3159874","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"129.6390084","SMR_VSA6":"26.94537317","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'Bn(4-OH)_Gly']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0229]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"118.6175607","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"182.2324098","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1035","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"561.6913213","VSA_EState10":"0.0","VSA_EState2":"88.83724879","VSA_EState3":"-1.640515846","VSA_EState4":"-2.703544385","VSA_EState5":"-54.54454029","VSA_EState6":"-44.39422213","VSA_EState7":"-38.68366822","VSA_EState8":"-76.06207917","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.331155169"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.18e-16","BCUT2D_CHGLO":"-2.718614632","BCUT2D_LOGPHI":"-1.58e-16","BCUT2D_LOGPLOW":"-2.867851809","BCUT2D_MRHI":"-1e-16","BCUT2D_MRLOW":"-1.134782444","BCUT2D_MWHI":"6.62e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.709607687","BertzCT":"3899.527995","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.95103559","Chi1n":"43.55925326","Chi1v":"12.75657778","Chi2n":"8.678731301","Chi2v":"8.678731301","Chi3n":"5.039559436","Chi3v":"5.039559436","Chi4n":"3.162688079","Chi4v":"3.162688079","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"78.5","EState_VSA1":"274.9322695","EState_VSA10":"23.34397898","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.78565965","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.884615385","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.096153846","FractionCSP3":"0.692307692","H2O_3DPSA":"121.0","HELM":"PEPTIDE1036{L.[iBu_Gly].[iBu_Gly].L.[dP].[meY]}$PEPTIDE1036,PEPTIDE1036,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1036{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1036,PEPTIDE1036,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"1036","Ipc":"3.2699999999999997e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.6762105","MDCK":"","MaxAbsEStateIndex":"16.73124342","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.73124342","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.823610559","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.13440959","MinPartialCharge":"-0.507966645","MolLogP":"2.7973","MolMR":"198.7112","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"Cmpd.5","PAMPA":"","PC1":"3.463532074","PC2":"-0.898438061","PEOE_VSA1":"35.32807382","PEOE_VSA10":"29.82108171","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"66.71581925","PEOE_VSA8":"97.26498299","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-5.6","RRCK":"-5.6","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CN(CC(C)C)C(=O)CN(CC(C)C)C1=O","SMR_VSA1":"117.5744703","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"110.7513313","SMR_VSA6":"39.46012532","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'iBu_Gly', 'iBu_Gly', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.7731000000000001, 0.7731000000000001, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"166.7450428","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1036","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"541.0711764","VSA_EState10":"0.0","VSA_EState2":"87.77596118","VSA_EState3":"-1.480661394","VSA_EState4":"-2.822838393","VSA_EState5":"-53.3402987","VSA_EState6":"-36.50456828","VSA_EState7":"-30.77834777","VSA_EState8":"-82.67042307","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.334576181"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.32e-16","BCUT2D_CHGLO":"-2.723282938","BCUT2D_LOGPHI":"-2.19e-16","BCUT2D_LOGPLOW":"-2.863996762","BCUT2D_MRHI":"-9.73e-17","BCUT2D_MRLOW":"-1.135664373","BCUT2D_MWHI":"3.63e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.698223556","BertzCT":"3899.527995","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.95103559","Chi1n":"43.55925326","Chi1v":"12.75657778","Chi2n":"8.678731301","Chi2v":"8.678731301","Chi3n":"5.039559436","Chi3v":"5.039559436","Chi4n":"3.156089778","Chi4v":"3.156089778","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"78.0","EState_VSA1":"274.9322695","EState_VSA10":"27.49733817","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.63230046","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.884615385","FpDensityMorgan2":"1.519230769","FpDensityMorgan3":"2.134615385","FractionCSP3":"0.692307692","H2O_3DPSA":"135.0","HELM":"PEPTIDE1037{L.[iBu_Gly].[meL].L.[dP].[Bn(4-OH)_Gly]}$PEPTIDE1037,PEPTIDE1037,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1037{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Bn(4-OH)_Gly/\">[Bn(4-OH)_Gly]</a>}$PEPTIDE1037,PEPTIDE1037,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"1037","Ipc":"5.8299999999999996e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.6762105","MDCK":"","MaxAbsEStateIndex":"16.54988797","MaxAbsPartialCharge":"0.507966626","MaxEStateIndex":"16.54988797","MaxPartialCharge":"0.293092071","MinAbsEStateIndex":"1.763936869","MinAbsPartialCharge":"0.293092071","MinEStateIndex":"-7.134837316","MinPartialCharge":"-0.507966626","MolLogP":"3.1449","MolMR":"198.4612","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"Cmpd.6","PAMPA":"","PC1":"3.57328331","PC2":"-0.835261492","PEOE_VSA1":"35.32807382","PEOE_VSA10":"29.82108171","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"73.08874416","PEOE_VSA8":"88.15054098","PEOE_VSA9":"32.18433916","PSA":"","Permeability":"-5.14","RRCK":"-5.14","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(Cc2ccc(O)cc2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(CC(C)C)C1=O","SMR_VSA1":"117.5744703","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"117.248191","SMR_VSA6":"32.96326564","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'iBu_Gly', 'meL', 'L', 'dP', 'Bn(4-OH)_Gly']","Sequence_LogP":"[0.8193999999999995, 0.7731000000000001, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0229]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"118.6175607","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"173.1179678","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1037","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"540.9334408","VSA_EState10":"0.0","VSA_EState2":"87.90911106","VSA_EState3":"-1.512116666","VSA_EState4":"-2.679012198","VSA_EState5":"-53.40178229","VSA_EState6":"-36.46782965","VSA_EState7":"-31.40555078","VSA_EState8":"-82.12626031","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.334246548"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.22e-16","BCUT2D_CHGLO":"-2.730539293","BCUT2D_LOGPHI":"-1.58e-16","BCUT2D_LOGPLOW":"-2.864052752","BCUT2D_MRHI":"-1.27e-16","BCUT2D_MRLOW":"-1.135846305","BCUT2D_MWHI":"3.96e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.695645859","BertzCT":"3899.527995","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.95103559","Chi1n":"43.55925326","Chi1v":"12.75657778","Chi2n":"8.678731301","Chi2v":"8.678731301","Chi3n":"5.039559436","Chi3v":"5.039559436","Chi4n":"3.184040628","Chi4v":"3.184040628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"78.0","EState_VSA1":"274.9322695","EState_VSA10":"27.49733817","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.63230046","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.846153846","FpDensityMorgan2":"1.423076923","FpDensityMorgan3":"2.0","FractionCSP3":"0.692307692","H2O_3DPSA":"124.0","HELM":"PEPTIDE1038{L.[Me_dL].[iBu_Gly].L.[dP].[Bn(4-OH)_Gly]}$PEPTIDE1038,PEPTIDE1038,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1038{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Bn(4-OH)_Gly/\">[Bn(4-OH)_Gly]</a>}$PEPTIDE1038,PEPTIDE1038,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"1038","Ipc":"4.56e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.6762105","MDCK":"","MaxAbsEStateIndex":"16.77040763","MaxAbsPartialCharge":"0.507966626","MaxEStateIndex":"16.77040763","MaxPartialCharge":"0.293092071","MinAbsEStateIndex":"1.753463936","MinAbsPartialCharge":"0.293092071","MinEStateIndex":"-7.33351159","MinPartialCharge":"-0.507966626","MolLogP":"3.1449","MolMR":"198.4612","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"Cmpd.7","PAMPA":"","PC1":"3.325546566","PC2":"-0.793548769","PEOE_VSA1":"35.32807382","PEOE_VSA10":"29.82108171","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"73.08874416","PEOE_VSA8":"88.15054098","PEOE_VSA9":"32.18433916","PSA":"","Permeability":"-5.44","RRCK":"-5.44","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(Cc2ccc(O)cc2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CN(CC(C)C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"117.5744703","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"117.248191","SMR_VSA6":"32.96326564","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'iBu_Gly', 'L', 'dP', 'Bn(4-OH)_Gly']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.7731000000000001, 0.8193999999999995, 0.2794999999999998, 1.0229]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"118.6175607","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"173.1179678","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1038","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"541.1513143","VSA_EState10":"0.0","VSA_EState2":"87.83352713","VSA_EState3":"-1.436433925","VSA_EState4":"-2.66106327","VSA_EState5":"-53.48272156","VSA_EState6":"-36.44365176","VSA_EState7":"-31.37508683","VSA_EState8":"-82.33588411","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.334246548"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.25e-16","BCUT2D_CHGLO":"-2.716460767","BCUT2D_LOGPHI":"-1.52e-16","BCUT2D_LOGPLOW":"-2.857966176","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.134784228","BCUT2D_MWHI":"6.51e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.60171293","BertzCT":"3788.979834","CHCl3_3DPSA":"115.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.70103559","Chi1n":"42.30925326","Chi1v":"12.50657778","Chi2n":"8.428731301","Chi2v":"8.428731301","Chi3n":"4.8010284","Chi3v":"4.8010284","Chi4n":"3.04012341","Chi4v":"3.04012341","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"79.0","EState_VSA1":"268.5593446","EState_VSA10":"21.97322042","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"60.41490109","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.37254902","FpDensityMorgan3":"1.941176471","FractionCSP3":"0.684210526","H2O_3DPSA":"113.0","HELM":"PEPTIDE1039{L.[iBu_Gly].[iBu_Gly].L.[dP].[Bn(4-OH)_Gly]}$PEPTIDE1039,PEPTIDE1039,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1039{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Bn(4-OH)_Gly/\">[Bn(4-OH)_Gly]</a>}$PEPTIDE1039,PEPTIDE1039,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"1039","Ipc":"1.1999999999999999e+35","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.5013274","MDCK":"","MaxAbsEStateIndex":"16.48201072","MaxAbsPartialCharge":"0.507966626","MaxEStateIndex":"16.48201072","MaxPartialCharge":"0.293092071","MinAbsEStateIndex":"1.735952492","MinAbsPartialCharge":"0.293092071","MinEStateIndex":"-6.937736341","MinPartialCharge":"-0.507966626","MolLogP":"2.7564","MolMR":"193.8662","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"Cmpd.8","PAMPA":"","PC1":"3.953087963","PC2":"-0.684725717","PEOE_VSA1":"35.32807382","PEOE_VSA10":"23.80318924","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"66.71581925","PEOE_VSA8":"83.5592981","PEOE_VSA9":"40.0519574","PSA":"","Permeability":"-5.54","RRCK":"-5.54","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(Cc2ccc(O)cc2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CN(CC(C)C)C(=O)CN(CC(C)C)C1=O","SMR_VSA1":"114.8329532","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"104.8573736","SMR_VSA6":"38.98115811","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'iBu_Gly', 'iBu_Gly', 'L', 'dP', 'Bn(4-OH)_Gly']","Sequence_LogP":"[0.8193999999999995, 0.7731000000000001, 0.7731000000000001, 0.8193999999999995, 0.2794999999999998, 1.0229]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"118.6175607","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"164.0035257","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1039","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"520.5546658","VSA_EState10":"0.0","VSA_EState2":"86.9053894","VSA_EState3":"-1.308034745","VSA_EState4":"-2.636531083","VSA_EState5":"-52.30956464","VSA_EState6":"-28.81692091","VSA_EState7":"-24.33087256","VSA_EState8":"-88.05813129","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.336583556"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.14e-16","BCUT2D_CHGLO":"-2.710255525","BCUT2D_LOGPHI":"-1.8e-16","BCUT2D_LOGPLOW":"-2.836886441","BCUT2D_MRHI":"-1.02e-17","BCUT2D_MRLOW":"-1.125974795","BCUT2D_MWHI":"9.79e-16","BCUT2D_MWLOW":"-0.249285893","BalabanJ":"3.60164561","BertzCT":"3780.979834","CHCl3_3DPSA":"108.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.62368532","Chi1n":"42.36203967","Chi1v":"12.45379138","Chi2n":"8.375944897","Chi2v":"8.375944897","Chi3n":"4.750663616","Chi3v":"4.750663616","Chi4n":"2.953834221","Chi4v":"2.953834221","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"82.0","EState_VSA1":"268.9453414","EState_VSA10":"17.81986123","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"64.48609324","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.705882353","FpDensityMorgan2":"1.098039216","FpDensityMorgan3":"1.490196078","FractionCSP3":"0.684210526","H2O_3DPSA":"107.0","HELM":"PEPTIDE1040{[iBu_Gly].[iBu_Gly].[iBu_Gly].[iBu_Gly].[dP].[Bn(4-OH)_Gly]}$PEPTIDE1040,PEPTIDE1040,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1040{<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Bn(4-OH)_Gly/\">[Bn(4-OH)_Gly]</a>}$PEPTIDE1040,PEPTIDE1040,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"1040","Ipc":"4.67e+33","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.8051571","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966626","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.293092071","MinAbsEStateIndex":"1.742914877","MinAbsPartialCharge":"0.293092071","MinEStateIndex":"-6.797271825","MinPartialCharge":"-0.507966626","MolLogP":"2.6638","MolMR":"193.9308","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"1","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"1","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"Cmpd.9","PAMPA":"","PC1":"4.503110186","PC2":"-0.254118048","PEOE_VSA1":"34.50826658","PEOE_VSA10":"18.26426399","PEOE_VSA11":"0.0","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"53.96996945","PEOE_VSA8":"96.55301747","PEOE_VSA9":"49.29033419","PSA":"","Permeability":"-6.4","RRCK":"-6.4","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)CN1CC(=O)N(CC(C)C)CC(=O)N(CC(C)C)CC(=O)N2CCC[C@@H]2C(=O)N(Cc2ccc(O)cc2)CC(=O)N(CC(C)C)CC1=O","SMR_VSA1":"114.7507861","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"29.39945839","SMR_VSA4":"23.57583074","SMR_VSA5":"80.07573889","SMR_VSA6":"64.96859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['iBu_Gly', 'iBu_Gly', 'iBu_Gly', 'iBu_Gly', 'dP', 'Bn(4-OH)_Gly']","Sequence_LogP":"[0.7731000000000001, 0.7731000000000001, 0.7731000000000001, 0.7731000000000001, 0.2794999999999998, 1.0229]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"142.3690339","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"153.999193","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1040","TPSA":"142.09","T_PAMPA":"","VSA_EState1":"519.6510582","VSA_EState10":"0.0","VSA_EState2":"81.74040995","VSA_EState3":"3.96558765","VSA_EState4":"-2.653768368","VSA_EState5":"-52.18442263","VSA_EState6":"-15.1364448","VSA_EState7":"-11.33448733","VSA_EState8":"-114.0479327","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.393409221"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.87e-16","BCUT2D_CHGLO":"-2.735647371","BCUT2D_LOGPHI":"-2.6e-16","BCUT2D_LOGPLOW":"-2.86990786","BCUT2D_MRHI":"-1.02e-16","BCUT2D_MRLOW":"-1.136362542","BCUT2D_MWHI":"1.85e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.76850185","BertzCT":"3963.570695","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"93.52206136","Chi0n":"88.07998491","Chi0v":"25.07998491","Chi1":"49.23551043","Chi1n":"44.14409442","Chi1v":"12.74966723","Chi2n":"8.671820752","Chi2v":"8.671820752","Chi3n":"5.137135197","Chi3v":"5.137135197","Chi4n":"3.220328508","Chi4v":"3.220328508","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"58.0","EState_VSA1":"275.8166356","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"60.31337647","ExactMolWt":"725.4839827","FpDensityMorgan1":"0.846153846","FpDensityMorgan2":"1.442307692","FpDensityMorgan3":"2.076923077","FractionCSP3":"0.717948718","H2O_3DPSA":"115.0","HELM":"PEPTIDE1041{L.[Me_dL].[meL].L.[dP].[2-pyridylmethyl_Gly]}$PEPTIDE1041,PEPTIDE1041,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1041{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/2-pyridylmethyl_Gly/\">[2-pyridylmethyl_Gly]</a>}$PEPTIDE1041,PEPTIDE1041,1:R1-6:R2$$$","HallKierAlpha":"-4.03","HeavyAtomCount":"52","HeavyAtomMolWt":"662.472","ID":"1041","Ipc":"2.32e+36","Kappa1":"8.292482837","Kappa2":"19.16313514","Kappa3":"11.48483706","LabuteASA":"398.7848671","MDCK":"","MaxAbsEStateIndex":"16.85347979","MaxAbsPartialCharge":"0.342747726","MaxEStateIndex":"16.85347979","MaxPartialCharge":"0.245700175","MinAbsEStateIndex":"1.725892758","MinAbsPartialCharge":"0.245700175","MinEStateIndex":"-7.382551707","MinPartialCharge":"-0.342747726","MolLogP":"3.2228","MolMR":"199.1864","MolWt":"725.976","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"1","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"2","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"Cmpd.10","PAMPA":"","PC1":"3.608827133","PC2":"0.434257376","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.58632203","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.75120163","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"60.85755565","PEOE_VSA7":"73.89821756","PEOE_VSA8":"92.41781939","PEOE_VSA9":"30.01064891","PSA":"","Permeability":"-4.74","RRCK":"-4.74","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(Cc2ccccn2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"115.2071792","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"35.20324415","SMR_VSA4":"23.57583074","SMR_VSA5":"129.6390084","SMR_VSA6":"26.94537317","SMR_VSA7":"29.99407933","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', '2-pyridylmethyl_Gly']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 0.7122999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 33.2]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"117.0615313","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"182.3628863","SlogP_VSA6":"24.30015133","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1041","TPSA":"152.33","T_PAMPA":"","VSA_EState1":"551.8757786","VSA_EState10":"0.0","VSA_EState2":"91.53768328","VSA_EState3":"-5.556306405","VSA_EState4":"-2.633914755","VSA_EState5":"-52.48039504","VSA_EState6":"-41.27289933","VSA_EState7":"-40.50006088","VSA_EState8":"-75.63655211","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.376014201"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.8e-16","BCUT2D_CHGLO":"-2.735689015","BCUT2D_LOGPHI":"-1.04e-16","BCUT2D_LOGPLOW":"-2.869897936","BCUT2D_MRHI":"3.82e-17","BCUT2D_MRLOW":"-1.136362542","BCUT2D_MWHI":"8.33e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.818500852","BertzCT":"4141.509544","CHCl3_3DPSA":"93.0","Caco2":"","Chi0":"96.89230485","Chi0n":"89.76666473","Chi0v":"26.76666473","Chi1":"50.87435565","Chi1n":"45.01382754","Chi1v":"13.61940034","Chi2n":"9.472366225","Chi2v":"9.472366225","Chi3n":"5.584501754","Chi3v":"5.584501754","Chi4n":"3.484462637","Chi4v":"3.484462637","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"54.0","EState_VSA1":"287.2954326","EState_VSA10":"26.12657961","EState_VSA11":"41.93846825","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"792.4761184","FpDensityMorgan1":"0.839285714","FpDensityMorgan2":"1.410714286","FpDensityMorgan3":"2.0","FractionCSP3":"0.707317073","H2O_3DPSA":"93.0","HELM":"PEPTIDE1042{L.[Me_dL].[meL].L.[dP].[Mono32]}$PEPTIDE1042,PEPTIDE1042,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1042{<a 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href=\"/monomers/Mono32/\">[Mono32]</a>}$PEPTIDE1042,PEPTIDE1042,1:R1-6:R2$$$","HallKierAlpha":"-4.17","HeavyAtomCount":"56","HeavyAtomMolWt":"729.481","ID":"1042","Ipc":"9.58e+37","Kappa1":"9.810986426","Kappa2":"19.8047619","Kappa3":"12.41424262","LabuteASA":"418.4267674","MDCK":"","MaxAbsEStateIndex":"16.87652134","MaxAbsPartialCharge":"0.415920627","MaxEStateIndex":"16.87652134","MaxPartialCharge":"0.415920627","MinAbsEStateIndex":"2.528244507","MinAbsPartialCharge":"0.342747734","MinEStateIndex":"-7.478701067","MinPartialCharge":"-0.342747734","MolLogP":"4.8466","MolMR":"206.3934","MolWt":"792.985","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"Cmpd.11","PAMPA":"","PC1":"1.196374625","PC2":"-0.881573176","PEOE_VSA1":"30.21926563","PEOE_VSA10":"30.08946234","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"92.74178387","PEOE_VSA9":"29.88017241","PSA":"","Permeability":"-6.0","RRCK":"-6.0","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(Cc2cccc(C(F)(F)F)c2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"128.3784243","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.8153069","SMR_VSA6":"26.94537317","SMR_VSA7":"35.29657781","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'Mono32']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 2.3361]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"112.0775528","SlogP_VSA3":"41.44038131","SlogP_VSA4":"23.57583074","SlogP_VSA5":"187.7958613","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1042","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"597.0318792","VSA_EState10":"0.0","VSA_EState2":"88.27167117","VSA_EState3":"-5.801601489","VSA_EState4":"-6.410098602","VSA_EState5":"-53.71383786","VSA_EState6":"-46.94445352","VSA_EState7":"-45.8338621","VSA_EState8":"-77.34969682","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"3","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"3","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.347862383"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.87e-16","BCUT2D_CHGLO":"-2.740152803","BCUT2D_LOGPHI":"-3.23e-16","BCUT2D_LOGPLOW":"-2.889947598","BCUT2D_MRHI":"-1.36e-16","BCUT2D_MRLOW":"-1.136362604","BCUT2D_MWHI":"9.96e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.804518817","BertzCT":"3897.125516","CHCl3_3DPSA":"123.0","Caco2":"","Chi0":"97.21266028","Chi0n":"91.9882332","Chi0v":"24.9882332","Chi1":"50.56073649","Chi1n":"46.02594951","Chi1v":"12.63152232","Chi2n":"8.578006969","Chi2v":"8.578006969","Chi3n":"5.069377565","Chi3v":"5.069377565","Chi4n":"3.16335681","Chi4v":"3.16335681","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"56.0","EState_VSA1":"276.9580907","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"65.7964107","ExactMolWt":"733.5101975","FpDensityMorgan1":"0.769230769","FpDensityMorgan2":"1.326923077","FpDensityMorgan3":"1.923076923","FractionCSP3":"0.842105263","H2O_3DPSA":"101.0","HELM":"PEPTIDE1043{L.[Me_dL].[meL].L.[dP].[Mono33]}$PEPTIDE1043,PEPTIDE1043,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1043{<a 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href=\"/monomers/Mono33/\">[Mono33]</a>}$PEPTIDE1043,PEPTIDE1043,1:R1-6:R2$$$","HallKierAlpha":"-3.26","HeavyAtomCount":"52","HeavyAtomMolWt":"666.46","ID":"1043","Ipc":"3.36e+38","Kappa1":"8.013131895","Kappa2":"19.71120784","Kappa3":"11.87636342","LabuteASA":"405.4553231","MDCK":"","MaxAbsEStateIndex":"16.90066657","MaxAbsPartialCharge":"0.37879037","MaxEStateIndex":"16.90066657","MaxPartialCharge":"0.246382661","MinAbsEStateIndex":"2.052442812","MinAbsPartialCharge":"0.246382661","MinEStateIndex":"-7.476410839","MinPartialCharge":"-0.37879037","MolLogP":"1.9173","MolMR":"198.5044","MolWt":"733.996","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"2","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"296","Original_Name_in_Source_Literature":"Cmpd.12","PAMPA":"","PC1":"2.304575954","PC2":"-2.031106521","PEOE_VSA1":"34.95612858","PEOE_VSA10":"36.58632203","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.66713284","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"61.81338015","PEOE_VSA8":"104.7216778","PEOE_VSA9":"37.55862618","PSA":"","Permeability":"-5.09","RRCK":"-5.09","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CN(CN2CCOCC2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"125.4270764","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"35.11917536","SMR_VSA4":"23.57583074","SMR_VSA5":"123.1421487","SMR_VSA6":"59.67785749","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'Mono33']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, -0.5931999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 32.78]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"149.7099469","SlogP_VSA3":"33.50408606","SlogP_VSA4":"23.57583074","SlogP_VSA5":"182.1519925","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1043","TPSA":"151.91","T_PAMPA":"","VSA_EState1":"591.6537069","VSA_EState10":"0.0","VSA_EState2":"86.44886031","VSA_EState3":"-5.802248305","VSA_EState4":"0.0","VSA_EState5":"-53.77132237","VSA_EState6":"-35.99504166","VSA_EState7":"-39.26125964","VSA_EState8":"-98.77269527","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"1","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.345928488"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
13
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.13e-16","BCUT2D_CHGLO":"-2.736169018","BCUT2D_LOGPHI":"-3.46e-16","BCUT2D_LOGPLOW":"-2.872350249","BCUT2D_MRHI":"-2.47e-16","BCUT2D_MRLOW":"-1.136362729","BCUT2D_MWHI":"5.45e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.940371399","BertzCT":"3952.485647","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"100.13531","Chi0n":"95.04101961","Chi0v":"25.04101961","Chi1":"51.69471109","Chi1n":"47.35512912","Chi1v":"12.46070193","Chi2n":"8.382855447","Chi2v":"8.382855447","Chi3n":"4.824250845","Chi3v":"4.824250845","Chi4n":"2.986540888","Chi4v":"2.986540888","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"53.0","EState_VSA1":"278.5382687","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"69.90868636","ExactMolWt":"734.5305986","FpDensityMorgan1":"0.788461538","FpDensityMorgan2":"1.365384615","FpDensityMorgan3":"1.961538462","FractionCSP3":"0.846153846","H2O_3DPSA":"115.0","HELM":"PEPTIDE1044{L.[Me_dL].[meL].L.[dP].[Mono34]}$PEPTIDE1044,PEPTIDE1044,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1044{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono34/\">[Mono34]</a>}$PEPTIDE1044,PEPTIDE1044,1:R1-6:R2$$$","HallKierAlpha":"-3.22","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"1044","Ipc":"4.7099999999999996e+39","Kappa1":"7.761853998","Kappa2":"20.871106","Kappa3":"13.32415605","LabuteASA":"411.2811742","MDCK":"","MaxAbsEStateIndex":"16.90299669","MaxAbsPartialCharge":"0.378727819","MaxEStateIndex":"16.90299669","MaxPartialCharge":"0.245346553","MinAbsEStateIndex":"2.592111419","MinAbsPartialCharge":"0.245346553","MinEStateIndex":"-7.511497623","MinPartialCharge":"-0.378727819","MolLogP":"3.4427","MolMR":"201.8174","MolWt":"735.024","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"7","NumHDonors":"2","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"298","Original_Name_in_Source_Literature":"Cmpd.13","PAMPA":"","PC1":"1.86258148","PC2":"-2.094347502","PEOE_VSA1":"34.95612858","PEOE_VSA10":"30.08946234","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"81.89008929","PEOE_VSA8":"113.0083547","PEOE_VSA9":"26.28446327","PSA":"","Permeability":"-5.04","RRCK":"-5.04","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)CN(CCCOC(C)C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"129.539352","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"149.2988759","SMR_VSA6":"40.0012181","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'Mono34']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 0.9322]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.54]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"131.2134158","SlogP_VSA3":"33.50408606","SlogP_VSA4":"23.57583074","SlogP_VSA5":"206.3409773","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Schwochert","Structurally_Unique_ID":"1044","TPSA":"148.67","T_PAMPA":"","VSA_EState1":"612.2382837","VSA_EState10":"0.0","VSA_EState2":"88.12755093","VSA_EState3":"-5.895330971","VSA_EState4":"0.0","VSA_EState5":"-54.2196054","VSA_EState6":"-36.23124887","VSA_EState7":"-51.14740819","VSA_EState8":"-94.12224118","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.275707494"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2015_Schwochert.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Wang.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Fouch_.csv.jsonl ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.49e-16","BCUT2D_CHGLO":"-2.728399786","BCUT2D_LOGPHI":"-3.82e-16","BCUT2D_LOGPLOW":"-2.879137292","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.136035012","BCUT2D_MWHI":"1.22e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"8.056896225","BertzCT":"5523.723165","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"141.5470054","Chi0n":"133.5546189","Chi0v":"35.55461886","Chi1":"72.9217906","Chi1n":"66.14387258","Chi1v":"17.35501819","Chi2n":"11.9972684","Chi2v":"11.9972684","Chi3n":"6.899751335","Chi3v":"6.899751335","Chi4n":"3.882629628","Chi4v":"3.882629628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.9759646","EState_VSA10":"35.80405655","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"98.69461604","ExactMolWt":"1046.746739","FpDensityMorgan1":"0.364864865","FpDensityMorgan2":"0.594594595","FpDensityMorgan3":"0.837837838","FractionCSP3":"0.814814815","H2O_3DPSA":"149.0","HELM":"PEPTIDE1107{L.[meL].L.[Me_dA].[meA].L.[meL].L.[Me_dA].[meA]}$PEPTIDE1107,PEPTIDE1107,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1107{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1107,PEPTIDE1107,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"948.654","ID":"1107","Ipc":"4.09e+62","Kappa1":"11.33086003","Kappa2":"29.70170603","Kappa3":"19.12350297","LabuteASA":"581.3683592","MDCK":"-4.61","MaxAbsEStateIndex":"17.17209346","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"17.17209346","MaxPartialCharge":"0.245081229","MinAbsEStateIndex":"3.053443206","MinAbsPartialCharge":"0.245081229","MinEStateIndex":"-7.888909966","MinPartialCharge":"-0.342505861","MolLogP":"3.2574","MolMR":"286.4968","MolWt":"1047.438","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"34","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"424","Original_Name_in_Source_Literature":"Compd.1","PAMPA":"","PC1":"-3.763004094","PC2":"-1.28729143","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"101.008864","PEOE_VSA8":"156.9986801","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"182.4440444","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"208.046748","SMR_VSA6":"41.8549614","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meL', 'L', 'Me_dA', 'meA', 'L', 'meL', 'L', 'Me_dA', 'meA']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"276.7191276","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1107","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"865.3474947","VSA_EState10":"0.0","VSA_EState2":"150.0330779","VSA_EState3":"-13.23042846","VSA_EState4":"0.0","VSA_EState5":"-91.98980182","VSA_EState6":"-76.1895328","VSA_EState7":"-43.55864202","VSA_EState8":"-138.7455008","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.222693994"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.92e-16","BCUT2D_CHGLO":"-2.709243512","BCUT2D_LOGPHI":"-2.76e-16","BCUT2D_LOGPLOW":"-2.873251441","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.134773862","BCUT2D_MWHI":"3.75e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"7.472075526","BertzCT":"4890.707656","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"126.5470054","Chi0n":"118.5546189","Chi0v":"32.55461886","Chi1":"65.4217906","Chi1n":"58.64387258","Chi1v":"15.85501819","Chi2n":"10.9972684","Chi2v":"10.9972684","Chi3n":"6.412947936","Chi3v":"6.412947936","Chi4n":"3.427090094","Chi4v":"3.427090094","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"356.7384152","EState_VSA10":"30.32102232","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"87.72854759","ExactMolWt":"962.652839","FpDensityMorgan1":"0.382352941","FpDensityMorgan2":"0.573529412","FpDensityMorgan3":"0.75","FractionCSP3":"0.791666667","H2O_3DPSA":"167.0","HELM":"PEPTIDE1108{L.[meA].L.[Me_dA].[meA].L.[meA].L.[Me_dA].[meA]}$PEPTIDE1108,PEPTIDE1108,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1108{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1108,PEPTIDE1108,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"68","HeavyAtomMolWt":"876.588","ID":"1108","Ipc":"4.39e+53","Kappa1":"10.7948331","Kappa2":"26.45471443","Kappa3":"16.44411546","LabuteASA":"526.3190606","MDCK":"-5.18","MaxAbsEStateIndex":"16.52978587","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"16.52978587","MaxPartialCharge":"0.245071284","MinAbsEStateIndex":"2.867612705","MinAbsPartialCharge":"0.245071284","MinEStateIndex":"-7.348603193","MinPartialCharge":"-0.342505863","MolLogP":"1.205","MolMR":"258.9348","MolWt":"963.276","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"388","Original_Name_in_Source_Literature":"Compd.2","PAMPA":"","PC1":"-1.680818375","PC2":"-1.327279835","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"90.17888305","PEOE_VSA8":"140.5495774","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"165.9949418","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"181.5971139","SMR_VSA6":"41.8549614","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7214]","Same_Peptides_Permeability":"[['-4.00']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'Me_dA', 'meA', 'L', 'meA', 'L', 'Me_dA', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"23.57583074","SlogP_VSA5":"233.8203909","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1108","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"746.4849842","VSA_EState10":"0.0","VSA_EState2":"146.0908258","VSA_EState3":"-12.16625514","VSA_EState4":"0.0","VSA_EState5":"-74.27655045","VSA_EState6":"-71.89254624","VSA_EState7":"-27.5813661","VSA_EState8":"-122.4924255","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.271384869"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.51e-16","BCUT2D_CHGLO":"-2.657364653","BCUT2D_LOGPHI":"-1.51e-16","BCUT2D_LOGPLOW":"-2.86046545","BCUT2D_MRHI":"-1.57e-17","BCUT2D_MRLOW":"-1.018343044","BCUT2D_MWHI":"1.06e-15","BCUT2D_MWLOW":"-0.246798979","BalabanJ":"6.354499019","BertzCT":"3635.996583","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"96.54700538","Chi0n":"88.55461886","Chi0v":"26.55461886","Chi1":"50.4217906","Chi1n":"43.64387258","Chi1v":"12.85501819","Chi2n":"8.997268397","Chi2v":"8.997268397","Chi3n":"5.439341138","Chi3v":"5.439341138","Chi4n":"2.627814426","Chi4v":"2.627814426","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"280.2633163","EState_VSA10":"0.0","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"85.15136457","ExactMolWt":"794.4650382","FpDensityMorgan1":"0.339285714","FpDensityMorgan2":"0.535714286","FpDensityMorgan3":"0.714285714","FractionCSP3":"0.722222222","H2O_3DPSA":"176.0","HELM":"PEPTIDE1109{A.[meA].A.[Me_dA].[meA].A.[meA].A.[Me_dA].[meA]}$PEPTIDE1109,PEPTIDE1109,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1109{<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1109,PEPTIDE1109,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"56","HeavyAtomMolWt":"732.456","ID":"1109","Ipc":"4.4e+36","Kappa1":"9.859908954","Kappa2":"20.03657947","Kappa3":"11.3744764","LabuteASA":"416.2204632","MDCK":"-6.12","MaxAbsEStateIndex":"15.42829442","MaxAbsPartialCharge":"0.34280165","MaxEStateIndex":"15.42829442","MaxPartialCharge":"0.244989426","MinAbsEStateIndex":"2.398406879","MinAbsPartialCharge":"0.244989426","MinEStateIndex":"-6.419738747","MinPartialCharge":"-0.34280165","MolLogP":"-2.8998","MolMR":"203.8108","MolWt":"794.952","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"Compd.3","PAMPA":"","PC1":"2.403231247","PC2":"-0.989821233","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"68.51892117","PEOE_VSA8":"107.6513721","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"133.0967364","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"0.0","SMR_VSA5":"128.6978459","SMR_VSA6":"41.8549614","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'meA', 'A', 'Me_dA', 'meA', 'A', 'meA', 'A', 'Me_dA', 'meA']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"0.0","SlogP_VSA5":"148.0229174","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1109","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"518.5873165","VSA_EState10":"0.0","VSA_EState2":"138.0836689","VSA_EState3":"-9.915255793","VSA_EState4":"0.0","VSA_EState5":"-42.45248567","VSA_EState6":"-63.29857311","VSA_EState7":"0.0","VSA_EState8":"-91.8380041","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.195236864"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.38e-16","BCUT2D_CHGLO":"-2.724853115","BCUT2D_LOGPHI":"-3.48e-16","BCUT2D_LOGPLOW":"-2.869913989","BCUT2D_MRHI":"-1.82e-16","BCUT2D_MRLOW":"-1.13603079","BCUT2D_MWHI":"4.08e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029187179","BertzCT":"5545.483817","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"137.5470054","Chi0n":"129.5546189","Chi0v":"35.55461886","Chi1":"71.4217906","Chi1n":"64.64387258","Chi1v":"17.85501819","Chi2n":"12.2472684","Chi2v":"12.2472684","Chi3n":"7.159492661","Chi3v":"7.159492661","Chi4n":"4.38747256","Chi4v":"4.38747256","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"393.0600957","EState_VSA10":"38.54557366","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"90.47006471","ExactMolWt":"1042.715439","FpDensityMorgan1":"0.472972973","FpDensityMorgan2":"0.77027027","FpDensityMorgan3":"1.067567568","FractionCSP3":"0.814814815","H2O_3DPSA":"179.0","HELM":"PEPTIDE1110{L.[meL].L.[Sar].P.L.[meL].L.[Sar].P}$PEPTIDE1110,PEPTIDE1110,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1110{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1110,PEPTIDE1110,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"948.654","ID":"1110","Ipc":"1.32e+62","Kappa1":"11.60771873","Kappa2":"28.55613651","Kappa3":"17.93508104","LabuteASA":"573.7368149","MDCK":"-4.73","MaxAbsEStateIndex":"17.12365493","MaxAbsPartialCharge":"0.342496432","MaxEStateIndex":"17.12365493","MaxPartialCharge":"0.24508123","MinAbsEStateIndex":"2.676445436","MinAbsPartialCharge":"0.24508123","MinEStateIndex":"-7.747735197","MinPartialCharge":"-0.342496432","MolLogP":"2.7686","MolMR":"282.3128","MolWt":"1043.406","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"Compd.4","PAMPA":"","PC1":"-2.408108703","PC2":"-1.201296266","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"99.09299513","PEOE_VSA8":"147.8161944","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-4.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"194.0950942","SMR_VSA6":"53.89074634","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meL', 'L', 'Sar', 'P', 'L', 'meL', 'L', 'Sar', 'P']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"269.3202245","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1110","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"834.4391121","VSA_EState10":"0.0","VSA_EState2":"150.115157","VSA_EState3":"-12.64520394","VSA_EState4":"0.0","VSA_EState5":"-89.22965148","VSA_EState6":"-59.62757256","VSA_EState7":"-67.48147679","VSA_EState8":"-123.9036977","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.223101115"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.69e-16","BCUT2D_CHGLO":"-2.701972724","BCUT2D_LOGPHI":"-2.5e-16","BCUT2D_LOGPLOW":"-2.862202735","BCUT2D_MRHI":"-1.15e-16","BCUT2D_MRLOW":"-1.134764706","BCUT2D_MWHI":"5.99e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.739717965","BertzCT":"4912.343487","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"122.5470054","Chi0n":"114.5546189","Chi0v":"32.55461886","Chi1":"63.9217906","Chi1n":"57.14387258","Chi1v":"16.35501819","Chi2n":"11.2472684","Chi2v":"11.2472684","Chi3n":"6.672689262","Chi3v":"6.672689262","Chi4n":"3.931933027","Chi4v":"3.931933027","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"354.8225463","EState_VSA10":"33.06253944","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.50399626","ExactMolWt":"958.6215388","FpDensityMorgan1":"0.529411765","FpDensityMorgan2":"0.852941176","FpDensityMorgan3":"1.147058824","FractionCSP3":"0.791666667","H2O_3DPSA":"168.0","HELM":"PEPTIDE1111{L.[meA].L.[Sar].P.L.[meA].L.[Sar].P}$PEPTIDE1111,PEPTIDE1111,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1111{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1111,PEPTIDE1111,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"68","HeavyAtomMolWt":"876.588","ID":"1111","Ipc":"2.1100000000000002e+52","Kappa1":"11.09117713","Kappa2":"25.34910254","Kappa3":"15.35450837","LabuteASA":"518.6875162","MDCK":"-6.22","MaxAbsEStateIndex":"16.46859462","MaxAbsPartialCharge":"0.342506018","MaxEStateIndex":"16.46859462","MaxPartialCharge":"0.245071165","MinAbsEStateIndex":"2.490614935","MinAbsPartialCharge":"0.245071165","MinEStateIndex":"-7.17297464","MinPartialCharge":"-0.342506018","MolLogP":"0.7162","MolMR":"254.7508","MolWt":"959.244","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"384","Original_Name_in_Source_Literature":"Compd.5","PAMPA":"","PC1":"-0.203807636","PC2":"-1.320517344","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"88.26301419","PEOE_VSA8":"131.3670917","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O","SMR_VSA1":"160.5119075","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"167.6454601","SMR_VSA6":"53.89074634","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7197]","Same_Peptides_Permeability":"[['-6.70']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'Sar', 'P', 'L', 'meA', 'L', 'Sar', 'P']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.4214878","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1111","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"716.1543699","VSA_EState10":"0.0","VSA_EState2":"146.1729049","VSA_EState3":"-11.58103062","VSA_EState4":"0.0","VSA_EState5":"-71.71378127","VSA_EState6":"-55.90678144","VSA_EState7":"-50.79475346","VSA_EState8":"-108.1642613","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.26605717"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.28e-16","BCUT2D_CHGLO":"-2.631622163","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.846853469","BCUT2D_MRHI":"1.23e-18","BCUT2D_MRLOW":"-1.013317097","BCUT2D_MWHI":"3.05e-15","BCUT2D_MWLOW":"-0.246795453","BalabanJ":"3.191412208","BertzCT":"3681.250089","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"92.54700538","Chi0n":"84.55461886","Chi0v":"26.55461886","Chi1":"48.9217906","Chi1n":"42.14387258","Chi1v":"13.35501819","Chi2n":"9.247268397","Chi2v":"9.247268397","Chi3n":"5.699082465","Chi3v":"5.699082465","Chi4n":"3.132657359","Chi4v":"3.132657359","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"278.3474475","EState_VSA10":"0.0","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.66833035","ExactMolWt":"790.4337381","FpDensityMorgan1":"0.517857143","FpDensityMorgan2":"0.875","FpDensityMorgan3":"1.196428571","FractionCSP3":"0.722222222","H2O_3DPSA":"191.0","HELM":"PEPTIDE1112{A.[meA].A.[Sar].P.A.[meA].A.[Sar].P}$PEPTIDE1112,PEPTIDE1112,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1112{<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1112,PEPTIDE1112,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"56","HeavyAtomMolWt":"732.456","ID":"1112","Ipc":"4.42e+35","Kappa1":"10.21940228","Kappa2":"19.03114186","Kappa3":"10.50569606","LabuteASA":"408.5889189","MDCK":"-6.17","MaxAbsEStateIndex":"15.21324896","MaxAbsPartialCharge":"0.342801805","MaxEStateIndex":"15.21324896","MaxPartialCharge":"0.24477381","MinAbsEStateIndex":"2.058250831","MinAbsPartialCharge":"0.24477381","MinEStateIndex":"-6.175437351","MinPartialCharge":"-0.342801805","MolLogP":"-3.3886","MolMR":"199.6268","MolWt":"790.92","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"312","Original_Name_in_Source_Literature":"Compd.6","PAMPA":"","PC1":"4.057737415","PC2":"-1.117371876","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"66.60305231","PEOE_VSA8":"98.46888633","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-6.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O","SMR_VSA1":"127.6137022","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"0.0","SMR_VSA5":"114.7461921","SMR_VSA6":"53.89074634","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'meA', 'A', 'Sar', 'P', 'A', 'meA', 'A', 'Sar', 'P']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, -0.2068000000000003, -0.2531000000000001, 0.2794999999999998, -0.2068000000000003, 0.1353999999999999, -0.2068000000000003, -0.2531000000000001, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"0.0","SlogP_VSA5":"140.6240143","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1112","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"489.6371656","VSA_EState10":"0.0","VSA_EState2":"138.1657479","VSA_EState3":"-9.330031269","VSA_EState4":"0.0","VSA_EState5":"-40.36403193","VSA_EState6":"-48.68852952","VSA_EState7":"-21.61599443","VSA_EState8":"-78.63765973","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.189935091"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.706384144","BCUT2D_LOGPHI":"-1.86e-16","BCUT2D_LOGPLOW":"-2.870299798","BCUT2D_MRHI":"-7.69e-17","BCUT2D_MRLOW":"-1.134761032","BCUT2D_MWHI":"9.74e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.854377628","BertzCT":"6338.388858","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"142.4752086","Chi0n":"133.5546189","Chi0v":"39.55461886","Chi1":"75.77264356","Chi1n":"67.14387258","Chi1v":"20.35501819","Chi2n":"13.97087519","Chi2v":"13.97087519","Chi3n":"8.596964931","Chi3v":"8.596964931","Chi4n":"5.225821205","Chi4v":"5.225821205","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"438.1615517","EState_VSA10":"52.25315922","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.76247915","ExactMolWt":"1138.715439","FpDensityMorgan1":"0.487804878","FpDensityMorgan2":"0.792682927","FpDensityMorgan3":"1.085365854","FractionCSP3":"0.64516129","H2O_3DPSA":"179.0","HELM":"PEPTIDE1113{L.[meA].L.[Me_dF].P.L.[meA].L.[Me_dF].P}$PEPTIDE1113,PEPTIDE1113,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1113{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1113,PEPTIDE1113,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"82","HeavyAtomMolWt":"1044.742","ID":"1113","Ipc":"1.95e+66","Kappa1":"13.77785239","Kappa2":"29.91644905","Kappa3":"17.11271645","LabuteASA":"618.3912349","MDCK":"-5.82","MaxAbsEStateIndex":"17.51693264","MaxAbsPartialCharge":"0.34250586","MaxEStateIndex":"17.51693264","MaxPartialCharge":"0.245890408","MinAbsEStateIndex":"2.111348334","MinAbsPartialCharge":"0.245890408","MinEStateIndex":"-7.574410015","MinPartialCharge":"-0.34250586","MolLogP":"3.9388","MolMR":"312.8848","MolWt":"1139.494","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"Compd.7","PAMPA":"","PC1":"-1.928981271","PC2":"1.576936616","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"149.5959757","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"40.89702697","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'L', 'Me_dF', 'P', 'L', 'meA', 'L', 'Me_dF', 'P']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"253.9974934","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1113","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"851.8722083","VSA_EState10":"0.0","VSA_EState2":"154.276768","VSA_EState3":"-12.35485622","VSA_EState4":"-6.363965543","VSA_EState5":"-75.89196771","VSA_EState6":"-98.75944313","VSA_EState7":"-66.65503958","VSA_EState8":"-99.45703752","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.238949867"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.705162969","BCUT2D_LOGPHI":"-1.8e-16","BCUT2D_LOGPLOW":"-2.871068303","BCUT2D_MRHI":"-9.11e-17","BCUT2D_MRLOW":"-1.13475013","BCUT2D_MWHI":"9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.854377628","BertzCT":"6338.388858","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"142.4752086","Chi0n":"133.5546189","Chi0v":"39.55461886","Chi1":"75.77264356","Chi1n":"67.14387258","Chi1v":"20.35501819","Chi2n":"13.97087519","Chi2v":"13.97087519","Chi3n":"8.596964931","Chi3v":"8.596964931","Chi4n":"5.225821205","Chi4v":"5.225821205","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"438.1615517","EState_VSA10":"52.25315922","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.76247915","ExactMolWt":"1138.715439","FpDensityMorgan1":"0.487804878","FpDensityMorgan2":"0.804878049","FpDensityMorgan3":"1.109756098","FractionCSP3":"0.64516129","H2O_3DPSA":"154.0","HELM":"PEPTIDE1114{L.[meA].L.[dP].[meF].L.[meA].L.[dP].[meF]}$PEPTIDE1114,PEPTIDE1114,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1114{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE1114,PEPTIDE1114,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"82","HeavyAtomMolWt":"1044.742","ID":"1114","Ipc":"4.23e+65","Kappa1":"13.77785239","Kappa2":"29.91644905","Kappa3":"17.11271645","LabuteASA":"618.3912349","MDCK":"-4.94","MaxAbsEStateIndex":"17.30328492","MaxAbsPartialCharge":"0.342505664","MaxEStateIndex":"17.30328492","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.10410423","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.558715313","MinPartialCharge":"-0.342505664","MolLogP":"3.9388","MolMR":"312.8848","MolWt":"1139.494","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"Compd.8","PAMPA":"","PC1":"-1.853333742","PC2":"1.56399123","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"149.5959757","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-4.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"40.89702697","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7196]","Same_Peptides_Permeability":"[['-5.30']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'dP', 'meF', 'L', 'meA', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"253.9974934","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1114","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"851.6878329","VSA_EState10":"0.0","VSA_EState2":"154.3221038","VSA_EState3":"-12.40019194","VSA_EState4":"-6.330900416","VSA_EState5":"-75.88316578","VSA_EState6":"-98.65722871","VSA_EState7":"-66.71295117","VSA_EState8":"-99.35883199","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.238949867"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.55e-16","BCUT2D_CHGLO":"-2.704413661","BCUT2D_LOGPHI":"-2.56e-16","BCUT2D_LOGPLOW":"-2.867173516","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.134756787","BCUT2D_MWHI":"6.32e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.875050346","BertzCT":"5130.848867","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"127.5470054","Chi0n":"119.5546189","Chi0v":"33.55461886","Chi1":"66.4217906","Chi1n":"59.64387258","Chi1v":"16.85501819","Chi2n":"11.72087519","Chi2v":"11.72087519","Chi3n":"7.110161532","Chi3v":"7.110161532","Chi4n":"4.145281671","Chi4v":"4.145281671","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.5683961","EState_VSA10":"30.32102232","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"87.72854759","ExactMolWt":"986.652839","FpDensityMorgan1":"0.471428571","FpDensityMorgan2":"0.728571429","FpDensityMorgan3":"0.971428571","FractionCSP3":"0.8","H2O_3DPSA":"182.0","HELM":"PEPTIDE1115{L.[meA].L.[dP].[meA].L.[meA].L.[dP].[meA]}$PEPTIDE1115,PEPTIDE1115,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1115{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1115,PEPTIDE1115,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"900.61","ID":"1115","Ipc":"2.49e+56","Kappa1":"11.25913616","Kappa2":"25.70633771","Kappa3":"14.86909852","LabuteASA":"537.0372825","MDCK":"-5.19","MaxAbsEStateIndex":"16.75449004","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"16.75449004","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.693306951","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.316758719","MinPartialCharge":"-0.342505863","MolLogP":"1.4932","MolMR":"263.9408","MolWt":"987.298","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"Compd.9","PAMPA":"","PC1":"-1.070698121","PC2":"-1.607988597","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"101.9667984","PEOE_VSA8":"139.591643","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"165.9949418","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"193.3850293","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7194]","Same_Peptides_Permeability":"[['-4.60']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'dP', 'meA', 'L', 'meA', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"47.94537184","SlogP_VSA4":"23.57583074","SlogP_VSA5":"245.6083062","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1115","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"756.7624861","VSA_EState10":"0.0","VSA_EState2":"148.2762966","VSA_EState3":"-12.00907835","VSA_EState4":"0.0","VSA_EState5":"-73.646909","VSA_EState6":"-71.30946002","VSA_EState7":"-52.0862834","VSA_EState8":"-109.3203852","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.27353762"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.29e-16","BCUT2D_CHGLO":"-2.716049884","BCUT2D_LOGPHI":"-3.32e-16","BCUT2D_LOGPLOW":"-2.876122563","BCUT2D_MRHI":"-2.11e-16","BCUT2D_MRLOW":"-1.134773561","BCUT2D_MWHI":"2.22e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.097033674","BertzCT":"5542.464267","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"137.5470054","Chi0n":"129.5546189","Chi0v":"35.55461886","Chi1":"71.4217906","Chi1n":"64.64387258","Chi1v":"17.85501819","Chi2n":"12.47087519","Chi2v":"12.47087519","Chi3n":"7.583768329","Chi3v":"7.583768329","Chi4n":"4.582753941","Chi4v":"4.582753941","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"393.0600957","EState_VSA10":"44.02860789","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"84.98703048","ExactMolWt":"1042.715439","FpDensityMorgan1":"0.472972973","FpDensityMorgan2":"0.783783784","FpDensityMorgan3":"1.067567568","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE1116{L.[meA].L.[dP].[meV].L.[meA].L.[dP].[meV]}$PEPTIDE1116,PEPTIDE1116,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1116{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meV/\">[meV]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meV/\">[meV]</a>}$PEPTIDE1116,PEPTIDE1116,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"948.654","ID":"1116","Ipc":"2.1599999999999997e+62","Kappa1":"11.60771873","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"573.7368149","MDCK":"-5.22","MaxAbsEStateIndex":"17.05868127","MaxAbsPartialCharge":"0.342505664","MaxEStateIndex":"17.05868127","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.86323042","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.625420942","MinPartialCharge":"-0.342505664","MolLogP":"2.7654","MolMR":"282.2688","MolWt":"1043.406","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"Compd.10","PAMPA":"","PC1":"-2.423184605","PC2":"-1.518033962","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"100.0509296","PEOE_VSA8":"150.5577115","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"207.0888135","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7211]","Same_Peptides_Permeability":"[['-4.40']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'dP', 'meV', 'L', 'meA', 'L', 'dP', 'meV']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.7715000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.7715000000000001]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"270.2781589","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1116","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"837.3260112","VSA_EState10":"0.0","VSA_EState2":"151.3179234","VSA_EState3":"-12.74860579","VSA_EState4":"0.0","VSA_EState5":"-90.79152645","VSA_EState6":"-74.609122","VSA_EState7":"-53.8555511","VSA_EState8":"-124.9724626","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.249738554"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.705776838","BCUT2D_LOGPHI":"-2.19e-16","BCUT2D_LOGPLOW":"-2.872406895","BCUT2D_MRHI":"-5.37e-17","BCUT2D_MRLOW":"-1.134735954","BCUT2D_MWHI":"1.26e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.854377628","BertzCT":"6338.388858","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"142.4752086","Chi0n":"133.5546189","Chi0v":"39.55461886","Chi1":"75.77264356","Chi1n":"67.14387258","Chi1v":"20.35501819","Chi2n":"13.97087519","Chi2v":"13.97087519","Chi3n":"8.596964931","Chi3v":"8.596964931","Chi4n":"5.225821205","Chi4v":"5.225821205","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"438.1615517","EState_VSA10":"52.25315922","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.76247915","ExactMolWt":"1138.715439","FpDensityMorgan1":"0.487804878","FpDensityMorgan2":"0.804878049","FpDensityMorgan3":"1.109756098","FractionCSP3":"0.64516129","H2O_3DPSA":"150.0","HELM":"PEPTIDE1117{L.[meF].L.[dP].[meA].L.[meF].L.[dP].[meA]}$PEPTIDE1117,PEPTIDE1117,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1117{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1117,PEPTIDE1117,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"82","HeavyAtomMolWt":"1044.742","ID":"1117","Ipc":"9.09e+65","Kappa1":"13.77785239","Kappa2":"29.91644905","Kappa3":"17.11271645","LabuteASA":"618.3912349","MDCK":"-5.65","MaxAbsEStateIndex":"17.39441927","MaxAbsPartialCharge":"0.34250586","MaxEStateIndex":"17.39441927","MaxPartialCharge":"0.245339748","MinAbsEStateIndex":"2.121343624","MinAbsPartialCharge":"0.245339748","MinEStateIndex":"-7.558715313","MinPartialCharge":"-0.34250586","MolLogP":"3.9388","MolMR":"312.8848","MolWt":"1139.494","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"Compd.11","PAMPA":"","PC1":"-1.902623744","PC2":"1.564152527","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"149.5959757","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"40.89702697","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meF', 'L', 'dP', 'meA', 'L', 'meF', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 1.3581999999999996, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"253.9974934","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1117","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"852.0678534","VSA_EState10":"0.0","VSA_EState2":"154.3419727","VSA_EState3":"-12.42006088","VSA_EState4":"-6.407313192","VSA_EState5":"-75.94836804","VSA_EState6":"-98.89475658","VSA_EState7":"-66.78743747","VSA_EState8":"-99.28522332","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.238949867"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.710206743","BCUT2D_LOGPHI":"-2.19e-16","BCUT2D_LOGPLOW":"-2.876650925","BCUT2D_MRHI":"-8.49e-17","BCUT2D_MRLOW":"-1.134767449","BCUT2D_MWHI":"5.76e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"4.144634099","BertzCT":"6091.976528","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"141.4752086","Chi0n":"132.5546189","Chi0v":"38.55461886","Chi1":"74.77264356","Chi1n":"66.14387258","Chi1v":"19.35501819","Chi2n":"13.2472684","Chi2v":"13.2472684","Chi3n":"7.899751335","Chi3v":"7.899751335","Chi4n":"4.507629628","Chi4v":"4.507629628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"427.3315708","EState_VSA10":"38.54557366","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"90.47006471","ExactMolWt":"1114.715439","FpDensityMorgan1":"0.4125","FpDensityMorgan2":"0.65","FpDensityMorgan3":"0.875","FractionCSP3":"0.633333333","H2O_3DPSA":"163.0","HELM":"PEPTIDE1118{L.[meA].L.[Me_dF].[meA].L.[meA].L.[Me_dF].[meA]}$PEPTIDE1118,PEPTIDE1118,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1118{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1118,PEPTIDE1118,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"80","HeavyAtomMolWt":"1020.72","ID":"1118","Ipc":"3.95e+63","Kappa1":"13.30499083","Kappa2":"30.65038689","Kappa3":"18.60874539","LabuteASA":"607.673013","MDCK":"-5.35","MaxAbsEStateIndex":"17.31741074","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"17.31741074","MaxPartialCharge":"0.245621951","MinAbsEStateIndex":"2.123116545","MinAbsPartialCharge":"0.245621951","MinEStateIndex":"-7.590559786","MinPartialCharge":"-0.342505863","MolLogP":"3.6506","MolMR":"307.8788","MolWt":"1115.472","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"Compd.12","PAMPA":"","PC1":"-2.253444405","PC2":"2.168084096","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"87.6020018","PEOE_VSA8":"150.5539101","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"180.6391795","SMR_VSA6":"41.8549614","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'L', 'Me_dF', 'meA', 'L', 'meA', 'L', 'Me_dF', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"242.2095781","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1118","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"841.4717812","VSA_EState10":"0.0","VSA_EState2":"152.1302591","VSA_EState3":"-12.55099479","VSA_EState4":"-6.418235526","VSA_EState5":"-76.51280722","VSA_EState6":"-99.50526334","VSA_EState7":"-41.56584585","VSA_EState8":"-112.8822269","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240803165"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
13
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.710040903","BCUT2D_LOGPHI":"-2.27e-16","BCUT2D_LOGPLOW":"-2.877032476","BCUT2D_MRHI":"-1.02e-16","BCUT2D_MRLOW":"-1.134768609","BCUT2D_MWHI":"9.19e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"4.144634099","BertzCT":"6091.976528","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"141.4752086","Chi0n":"132.5546189","Chi0v":"38.55461886","Chi1":"74.77264356","Chi1n":"66.14387258","Chi1v":"19.35501819","Chi2n":"13.2472684","Chi2v":"13.2472684","Chi3n":"7.899751335","Chi3v":"7.899751335","Chi4n":"4.507629628","Chi4v":"4.507629628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"427.3315708","EState_VSA10":"38.54557366","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"90.47006471","ExactMolWt":"1114.715439","FpDensityMorgan1":"0.4125","FpDensityMorgan2":"0.675","FpDensityMorgan3":"0.925","FractionCSP3":"0.633333333","H2O_3DPSA":"152.0","HELM":"PEPTIDE1119{L.[meA].L.[Me_dA].[meF].L.[meA].L.[Me_dA].[meF]}$PEPTIDE1119,PEPTIDE1119,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1119{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE1119,PEPTIDE1119,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"80","HeavyAtomMolWt":"1020.72","ID":"1119","Ipc":"2.6199999999999997e+63","Kappa1":"13.30499083","Kappa2":"30.65038689","Kappa3":"18.60874539","LabuteASA":"607.673013","MDCK":"-6.25","MaxAbsEStateIndex":"17.18345766","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"17.18345766","MaxPartialCharge":"0.245071284","MinAbsEStateIndex":"2.114002296","MinAbsPartialCharge":"0.245071284","MinEStateIndex":"-7.572461678","MinPartialCharge":"-0.342505863","MolLogP":"3.6506","MolMR":"307.8788","MolWt":"1115.472","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"Compd.13","PAMPA":"","PC1":"-2.186195162","PC2":"2.159242106","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"87.6020018","PEOE_VSA8":"150.5539101","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"180.6391795","SMR_VSA6":"41.8549614","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7198]","Same_Peptides_Permeability":"[['-5.90']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'Me_dA', 'meF', 'L', 'meA', 'L', 'Me_dA', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 1.3581999999999996, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"242.2095781","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1119","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"841.2232219","VSA_EState10":"0.0","VSA_EState2":"152.136633","VSA_EState3":"-12.55736873","VSA_EState4":"-6.372012213","VSA_EState5":"-76.51280722","VSA_EState6":"-99.37188278","VSA_EState7":"-41.47831458","VSA_EState8":"-112.9008028","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240803165"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
14
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.77e-16","BCUT2D_CHGLO":"-2.728118365","BCUT2D_LOGPHI":"-3.36e-16","BCUT2D_LOGPLOW":"-2.8813156","BCUT2D_MRHI":"-1.79e-16","BCUT2D_MRLOW":"-1.135788273","BCUT2D_MWHI":"4.21e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.440369567","BertzCT":"6743.754978","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"156.4752086","Chi0n":"147.5546189","Chi0v":"41.55461886","Chi1":"82.27264356","Chi1n":"73.64387258","Chi1v":"20.85501819","Chi2n":"14.2472684","Chi2v":"14.2472684","Chi3n":"8.386554734","Chi3v":"8.386554734","Chi4n":"4.963169161","Chi4v":"4.963169161","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"465.5691202","EState_VSA10":"49.51164211","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"95.95309893","ExactMolWt":"1198.80934","FpDensityMorgan1":"0.38372093","FpDensityMorgan2":"0.639534884","FpDensityMorgan3":"0.906976744","FractionCSP3":"0.666666667","H2O_3DPSA":"180.0","HELM":"PEPTIDE1120{L.[meA].L.[Me_dL].[meF].L.[meA].L.[Me_dL].[meF]}$PEPTIDE1120,PEPTIDE1120,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1120{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE1120,PEPTIDE1120,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"86","HeavyAtomMolWt":"1092.786","ID":"1120","Ipc":"5.680000000000001e+72","Kappa1":"13.7977925","Kappa2":"33.88615059","Kappa3":"21.22907845","LabuteASA":"662.7223117","MDCK":"-6.3","MaxAbsEStateIndex":"17.92744891","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"17.92744891","MaxPartialCharge":"0.245308006","MinAbsEStateIndex":"2.256331115","MinAbsPartialCharge":"0.245308006","MinEStateIndex":"-8.122328017","MinPartialCharge":"-0.342505861","MolLogP":"5.703","MolMR":"335.4408","MolWt":"1199.634","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"36","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"480","Original_Name_in_Source_Literature":"Compd.14","PAMPA":"","PC1":"-4.382029666","PC2":"2.340676062","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"142.6468925","PEOE_VSA7":"98.43198274","PEOE_VSA8":"167.0030128","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"193.4101129","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"207.0888135","SMR_VSA6":"41.8549614","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'L', 'Me_dL', 'meF', 'L', 'meA', 'L', 'Me_dL', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.1616, 1.3581999999999996, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.1616, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.5051418","SlogP_VSA3":"60.69122164","SlogP_VSA4":"35.36374611","SlogP_VSA5":"285.1083148","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1120","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"963.0690984","VSA_EState10":"0.0","VSA_EState2":"155.87944","VSA_EState3":"-13.42209694","VSA_EState4":"-6.816836974","VSA_EState5":"-94.43703916","VSA_EState6":"-105.3639582","VSA_EState7":"-58.33949625","VSA_EState8":"-128.9024443","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.159924056"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
15
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.83e-16","BCUT2D_CHGLO":"-2.694883841","BCUT2D_LOGPHI":"-1.46e-16","BCUT2D_LOGPLOW":"-2.884740073","BCUT2D_MRHI":"-1.14e-16","BCUT2D_MRLOW":"-1.13472557","BCUT2D_MWHI":"1.32e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.673844678","BertzCT":"5905.490025","CHCl3_3DPSA":"203.0","Caco2":"","Chi0":"132.4752086","Chi0n":"123.5546189","Chi0v":"37.55461886","Chi1":"70.9273441","Chi1n":"62.03829977","Chi1v":"19.460591","Chi2n":"13.076448","Chi2v":"13.076448","Chi3n":"7.743570351","Chi3v":"7.743570351","Chi4n":"4.766829014","Chi4v":"4.766829014","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"411.8978586","EState_VSA10":"52.41749331","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"65.7964107","ExactMolWt":"1082.652839","FpDensityMorgan1":"0.474358974","FpDensityMorgan2":"0.782051282","FpDensityMorgan3":"1.115384615","FractionCSP3":"0.620689655","H2O_3DPSA":"188.0","HELM":"PEPTIDE1121{L.A.L.[dP].F.L.A.L.[dP].F}$PEPTIDE1121,PEPTIDE1121,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1121{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE1121,PEPTIDE1121,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"78","HeavyAtomMolWt":"996.698","ID":"1121","Ipc":"4.47e+60","Kappa1":"13.47841007","Kappa2":"29.20930529","Kappa3":"18.10991986","LabuteASA":"581.084043","MDCK":"-6.2","MaxAbsEStateIndex":"16.85879486","MaxAbsPartialCharge":"0.342806523","MaxEStateIndex":"16.85879486","MaxPartialCharge":"0.245339623","MinAbsEStateIndex":"1.976065084","MinAbsPartialCharge":"0.245339623","MinEStateIndex":"-7.187692074","MinPartialCharge":"-0.342806523","MolLogP":"2.57","MolMR":"294.3756","MolWt":"1083.386","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"8","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"8","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"Compd.15","PAMPA":"","PC1":"-1.48029182","PC2":"1.147128595","PEOE_VSA1":"52.27832629","PEOE_VSA10":"60.17892468","PEOE_VSA11":"11.29473663","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"105.2435654","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"166.1592758","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"52.27832629","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"12.99371937","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'A', 'L', 'dP', 'F', 'L', 'A', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"42.47850683","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"142.0442608","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"237.5483907","SlogP_VSA6":"60.42418708","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1121","TPSA":"273.42","T_PAMPA":"","VSA_EState1":"768.7957574","VSA_EState10":"0.0","VSA_EState2":"160.8382035","VSA_EState3":"-22.6449006","VSA_EState4":"-5.885060356","VSA_EState5":"-71.93737939","VSA_EState6":"-93.16425172","VSA_EState7":"-63.8119775","VSA_EState8":"-70.52372463","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"8","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.153969169"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Fouché.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Frost.csv.jsonl ADDED
@@ -0,0 +1,12 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.85e-17","BCUT2D_CHGLO":"-2.677187934","BCUT2D_LOGPHI":"6.51e-17","BCUT2D_LOGPLOW":"-2.841019878","BCUT2D_MRHI":"3.28e-16","BCUT2D_MRLOW":"-1.133160237","BCUT2D_MWHI":"10.14528799","BCUT2D_MWLOW":"-0.249183158","BalabanJ":"2.500618717","BertzCT":"2805.340098","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"62.93627492","Chi0n":"58.17173662","Chi0v":"19.17173662","Chi1":"34.51333188","Chi1n":"29.37048762","Chi1v":"10.08163324","Chi2n":"6.645438639","Chi2v":"6.645438639","Chi3n":"4.069207717","Chi3v":"4.069207717","Chi4n":"2.555262868","Chi4v":"2.555262868","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"199.2012824","EState_VSA10":"23.2904244","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"53.92879305","ExactMolWt":"553.3012673","FpDensityMorgan1":"1.125","FpDensityMorgan2":"1.825","FpDensityMorgan3":"2.55","FractionCSP3":"0.571428571","H2O_3DPSA":"136.0","HELM":"PEPTIDE1122{[Mono35].G.L.G}$PEPTIDE1122,PEPTIDE1122,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1122{<a href=\"/monomers/Mono35/\">[Mono35]</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/G/\">G</a>}$PEPTIDE1122,PEPTIDE1122,1:R1-4:R2$$$","HallKierAlpha":"-3.8","HeavyAtomCount":"40","HeavyAtomMolWt":"514.352","ID":"1122","Ipc":"1740000000000000.0","Kappa1":"7.334666832","Kappa2":"13.51190926","Kappa3":"7.436049741","LabuteASA":"288.6092029","MDCK":"","MaxAbsEStateIndex":"14.79153854","MaxAbsPartialCharge":"0.421285783","MaxEStateIndex":"14.79153854","MaxPartialCharge":"0.242523001","MinAbsEStateIndex":"1.356992526","MinAbsPartialCharge":"0.242523001","MinEStateIndex":"-5.741424495","MinPartialCharge":"-0.421285783","MolLogP":"1.162","MolMR":"145.4928","MolWt":"553.664","Molecule_Shape":"Circle","Monomer_Length":"4","Monomer_Length_in_Main_Chain":"4","NHOHCount":"4","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"216","Original_Name_in_Source_Literature":"Compound.1","PAMPA":"-5.81","PC1":"8.710431363","PC2":"1.710622242","PEOE_VSA1":"25.65640435","PEOE_VSA10":"12.03578494","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.41016676","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"24.07805847","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"10.19736362","PEOE_VSA6":"50.76776989","PEOE_VSA7":"43.44596847","PEOE_VSA8":"36.52961314","PEOE_VSA9":"42.84936554","PSA":"","Permeability":"-5.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@@H]1c2nnc(o2)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN21","SMR_VSA1":"77.21921745","SMR_VSA10":"23.62871892","SMR_VSA2":"0.0","SMR_VSA3":"36.33652676","SMR_VSA4":"5.893957685","SMR_VSA5":"76.49187073","SMR_VSA6":"19.49057905","SMR_VSA7":"47.55699287","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7378]","Same_Peptides_Permeability":"[['-7.75']]","Same_Peptides_Source":"['2022_Saunders']","Sequence":"['Mono35', 'G', 'L', 'G']","Sequence_LogP":"[2.6872000000000007, -0.5953000000000002, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[71.26, 29.1, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"70.25235625","SlogP_VSA3":"25.55107364","SlogP_VSA4":"5.893957685","SlogP_VSA5":"123.4046097","SlogP_VSA6":"34.62924448","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1122","TPSA":"158.56","T_PAMPA":"","VSA_EState1":"336.8459783","VSA_EState10":"0.0","VSA_EState2":"56.85122032","VSA_EState3":"-0.991365978","VSA_EState4":"-1.934756238","VSA_EState5":"-23.90992495","VSA_EState6":"-29.28764397","VSA_EState7":"-25.20616571","VSA_EState8":"-29.86734182","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"4","fr_C_O_noCOO":"4","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"4","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.429453954"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-17","BCUT2D_CHGLO":"-2.680429979","BCUT2D_LOGPHI":"3.64e-17","BCUT2D_LOGPLOW":"-2.851477972","BCUT2D_MRHI":"1.74e-16","BCUT2D_MRLOW":"-1.133204695","BCUT2D_MWHI":"2.46e-15","BCUT2D_MWLOW":"-0.249183777","BalabanJ":"2.57304052","BertzCT":"2911.575891","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"65.43627492","Chi0n":"60.67173662","Chi0v":"19.67173662","Chi1":"35.76333188","Chi1n":"30.62048762","Chi1v":"10.33163324","Chi2n":"6.882242038","Chi2v":"6.882242038","Chi3n":"4.232042152","Chi3v":"4.232042152","Chi4n":"2.63398634","Chi4v":"2.63398634","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"205.5742073","EState_VSA10":"21.23740433","EState_VSA11":"4.794537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"53.92879305","ExactMolWt":"567.3169174","FpDensityMorgan1":"1.146341463","FpDensityMorgan2":"1.951219512","FpDensityMorgan3":"2.707317073","FractionCSP3":"0.586206897","H2O_3DPSA":"146.0","HELM":"PEPTIDE1123{[Mono35].G.L.A}$PEPTIDE1123,PEPTIDE1123,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1123{<a 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3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.15e-18","BCUT2D_CHGLO":"-2.680810483","BCUT2D_LOGPHI":"1.75e-17","BCUT2D_LOGPLOW":"-2.853595906","BCUT2D_MRHI":"1.79e-16","BCUT2D_MRLOW":"-1.133205023","BCUT2D_MWHI":"5.77e-15","BCUT2D_MWLOW":"-0.249183777","BalabanJ":"2.563461284","BertzCT":"2911.575891","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"65.43627492","Chi0n":"60.67173662","Chi0v":"19.67173662","Chi1":"35.76333188","Chi1n":"30.62048762","Chi1v":"10.33163324","Chi2n":"6.882242038","Chi2v":"6.882242038","Chi3n":"4.232042152","Chi3v":"4.232042152","Chi4n":"2.63398634","Chi4v":"2.63398634","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"205.5742073","EState_VSA10":"18.49588722","EState_VSA11":"4.794537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"56.67031016","ExactMolWt":"567.3169174","FpDensityMorgan1":"1.146341463","FpDensityMorgan2":"1.951219512","FpDensityMorgan3":"2.707317073","FractionCSP3":"0.586206897","H2O_3DPSA":"139.0","HELM":"PEPTIDE1124{[Mono35].A.L.G}$PEPTIDE1124,PEPTIDE1124,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1124{<a 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'A', 'L', 'G']","Sequence_LogP":"[2.6872000000000007, -0.2068000000000003, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[71.26, 29.1, 29.1, 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4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-6.1e-17","BCUT2D_CHGLO":"-2.683870246","BCUT2D_LOGPHI":"2.78e-19","BCUT2D_LOGPLOW":"-2.861382178","BCUT2D_MRHI":"1.1e-16","BCUT2D_MRLOW":"-1.133248681","BCUT2D_MWHI":"2.51e-15","BCUT2D_MWLOW":"-0.249184408","BalabanJ":"2.635003754","BertzCT":"3018.315364","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"67.93627492","Chi0n":"63.17173662","Chi0v":"20.17173662","Chi1":"37.01333188","Chi1n":"31.87048762","Chi1v":"10.58163324","Chi2n":"7.119045437","Chi2v":"7.119045437","Chi3n":"4.394876587","Chi3v":"4.394876587","Chi4n":"2.712709813","Chi4v":"2.712709813","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"211.9471322","EState_VSA10":"13.01908852","EState_VSA11":"14.38361155","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"55.2995516","ExactMolWt":"581.3325675","FpDensityMorgan1":"1.047619048","FpDensityMorgan2":"1.738095238","FpDensityMorgan3":"2.428571429","FractionCSP3":"0.6","H2O_3DPSA":"133.0","HELM":"PEPTIDE1125{[Mono35].A.L.A}$PEPTIDE1125,PEPTIDE1125,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1125{<a 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5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-6.75e-17","BCUT2D_CHGLO":"-2.702269999","BCUT2D_LOGPHI":"-1.63e-17","BCUT2D_LOGPLOW":"-2.873537276","BCUT2D_MRHI":"2.78e-16","BCUT2D_MRLOW":"-1.135352649","BCUT2D_MWHI":"2.75e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.463192553","BertzCT":"3923.012974","CHCl3_3DPSA":"140.0","Caco2":"","Chi0":"82.90037653","Chi0n":"77.67173662","Chi0v":"24.67173662","Chi1":"45.43875836","Chi1n":"39.37048762","Chi1v":"13.08163324","Chi2n":"8.744045437","Chi2v":"8.744045437","Chi3n":"5.381679986","Chi3v":"5.381679986","Chi4n":"3.424847647","Chi4v":"3.424847647","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"266.3624847","EState_VSA10":"24.8379881","EState_VSA11":"19.17814874","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"52.3937004","ExactMolWt":"699.4108178","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.901960784","FractionCSP3":"0.538461538","H2O_3DPSA":"156.0","HELM":"PEPTIDE1126{[Mono35].F.L.L}$PEPTIDE1126,PEPTIDE1126,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1126{<a 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'F', 'L', 'L']","Sequence_LogP":"[2.6872000000000007, 1.0159999999999998, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[71.26, 29.1, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"69.29442182","SlogP_VSA3":"31.92399854","SlogP_VSA4":"11.78791537","SlogP_VSA5":"168.2353901","SlogP_VSA6":"64.84133801","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1126","TPSA":"158.56","T_PAMPA":"","VSA_EState1":"473.2340637","VSA_EState10":"0.0","VSA_EState2":"62.65003226","VSA_EState3":"-2.976124854","VSA_EState4":"-4.72536341","VSA_EState5":"-33.48021315","VSA_EState6":"-55.27862679","VSA_EState7":"-39.26389311","VSA_EState8":"-31.40987463","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"4","fr_C_O_noCOO":"4","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"4","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.2590529"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.74e-17","BCUT2D_CHGLO":"-2.676994908","BCUT2D_LOGPHI":"1.14e-16","BCUT2D_LOGPLOW":"-2.841127731","BCUT2D_MRHI":"1.4e-15","BCUT2D_MRLOW":"-1.133154384","BCUT2D_MWHI":"10.31170547","BCUT2D_MWLOW":"-0.245508086","BalabanJ":"2.218516221","BertzCT":"3276.670417","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"67.90037653","Chi0n":"62.67173662","Chi0v":"21.67173662","Chi1":"37.93875836","Chi1n":"31.87048762","Chi1v":"11.58163324","Chi2n":"7.645438639","Chi2v":"7.645438639","Chi3n":"4.694207717","Chi3v":"4.694207717","Chi4n":"2.986164567","Chi4v":"2.986164567","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"228.1249353","EState_VSA10":"23.97892145","EState_VSA11":"4.794537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"51.18727594","ExactMolWt":"615.3169174","FpDensityMorgan1":"0.955555556","FpDensityMorgan2":"1.555555556","FpDensityMorgan3":"2.222222222","FractionCSP3":"0.454545455","H2O_3DPSA":"143.0","HELM":"PEPTIDE1127{[Mono36].G.L.G}$PEPTIDE1127,PEPTIDE1127,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1127{<a 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'G', 'L', 'G']","Sequence_LogP":"[3.5199000000000025, -0.5953000000000002, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[71.26, 29.1, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"70.25235625","SlogP_VSA3":"31.92399854","SlogP_VSA4":"5.893957685","SlogP_VSA5":"118.4847613","SlogP_VSA6":"64.84133801","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1127","TPSA":"158.56","T_PAMPA":"","VSA_EState1":"360.889772","VSA_EState10":"0.0","VSA_EState2":"57.78979654","VSA_EState3":"-0.80251974","VSA_EState4":"-3.993395594","VSA_EState5":"-24.06704723","VSA_EState6":"-37.86330852","VSA_EState7":"-25.30977829","VSA_EState8":"-25.39351915","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"4","fr_C_O_noCOO":"4","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"4","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.327893778"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.22e-17","BCUT2D_CHGLO":"-2.695217847","BCUT2D_LOGPHI":"-5.95e-17","BCUT2D_LOGPLOW":"-2.8412324","BCUT2D_MRHI":"1.17e-16","BCUT2D_MRLOW":"-1.136499468","BCUT2D_MWHI":"3.87e-15","BCUT2D_MWLOW":"-0.249287755","BalabanJ":"2.590906258","BertzCT":"3003.825139","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"67.93627492","Chi0n":"63.17173662","Chi0v":"20.17173662","Chi1":"37.01333188","Chi1n":"31.87048762","Chi1v":"10.58163324","Chi2n":"7.020438639","Chi2v":"7.020438639","Chi3n":"4.194207717","Chi3v":"4.194207717","Chi4n":"2.673664567","Chi4v":"2.673664567","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"211.9471322","EState_VSA10":"23.97892145","EState_VSA11":"4.794537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"53.92879305","ExactMolWt":"581.3325675","FpDensityMorgan1":"1.023809524","FpDensityMorgan2":"1.666666667","FpDensityMorgan3":"2.380952381","FractionCSP3":"0.6","H2O_3DPSA":"145.0","HELM":"PEPTIDE1128{[Mono37].G.L.G}$PEPTIDE1128,PEPTIDE1128,1:R1-4:R2$$$","HELM_URL":"PEPTIDE1128{<a 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8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-5.21e-17","BCUT2D_CHGLO":"-2.677055551","BCUT2D_LOGPHI":"-2.09e-17","BCUT2D_LOGPLOW":"-2.866339667","BCUT2D_MRHI":"5.15e-17","BCUT2D_MRLOW":"-1.133157931","BCUT2D_MWHI":"10.13172971","BCUT2D_MWLOW":"-0.247865746","BalabanJ":"2.931360151","BertzCT":"2631.703396","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"61.89230485","Chi0n":"56.63277132","Chi0v":"18.63277132","Chi1":"33.52905619","Chi1n":"28.36770122","Chi1v":"9.631633242","Chi2n":"6.330179965","Chi2v":"6.330179965","Chi3n":"3.718639533","Chi3v":"3.718639533","Chi4n":"2.228466513","Chi4v":"2.228466513","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"198.1710825","EState_VSA10":"28.7672231","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"52.29424275","ExactMolWt":"542.2852829","FpDensityMorgan1":"1.025641026","FpDensityMorgan2":"1.692307692","FpDensityMorgan3":"2.358974359","FractionCSP3":"0.555555556","H2O_3DPSA":"138.0","HELM":"PEPTIDE1129{P.G.L.G.F.A}$PEPTIDE1129,PEPTIDE1129,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1129{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/A/\">A</a>}$PEPTIDE1129,PEPTIDE1129,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"39","HeavyAtomMolWt":"504.333","ID":"1129","Ipc":"439000000000000.0","Kappa1":"7.210369975","Kappa2":"13.72129346","Kappa3":"8.520634176","LabuteASA":"281.2409646","MDCK":"","MaxAbsEStateIndex":"14.89564761","MaxAbsPartialCharge":"0.345252298","MaxEStateIndex":"14.89564761","MaxPartialCharge":"0.245042272","MinAbsEStateIndex":"1.448978389","MinAbsPartialCharge":"0.245042272","MinEStateIndex":"-5.782274324","MinPartialCharge":"-0.345252298","MolLogP":"-1.0135","MolMR":"141.8215","MolWt":"542.637","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"7","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"212","Original_Name_in_Source_Literature":"Compound.28","PAMPA":"-6.89","PC1":"7.830980629","PC2":"0.109115577","PEOE_VSA1":"31.4489765","PEOE_VSA10":"24.07156987","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"37.428076","PEOE_VSA8":"40.28495571","PEOE_VSA9":"30.8135806","PSA":"","Permeability":"-6.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O","SMR_VSA1":"81.06146585","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"5.893957685","SMR_VSA5":"70.11894583","SMR_VSA6":"19.49057905","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7377]","Same_Peptides_Permeability":"[['-8.00']]","Same_Peptides_Source":"['2022_Saunders']","Sequence":"['P', 'G', 'L', 'G', 'F', 'A']","Sequence_LogP":"[0.2794999999999998, -0.5953000000000002, 0.8193999999999995, -0.5953000000000002, 1.0159999999999998, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"83.90513703","SlogP_VSA3":"35.14014801","SlogP_VSA4":"5.893957685","SlogP_VSA5":"90.4729349","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1129","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"317.4005497","VSA_EState10":"0.0","VSA_EState2":"85.60244122","VSA_EState3":"-9.573532928","VSA_EState4":"-2.163614853","VSA_EState5":"-26.50336601","VSA_EState6":"-30.89869171","VSA_EState7":"-20.58627217","VSA_EState8":"-30.5275132","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.326908428"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.05e-16","BCUT2D_CHGLO":"-2.680512192","BCUT2D_LOGPHI":"-1.5e-17","BCUT2D_LOGPLOW":"-2.87644393","BCUT2D_MRHI":"2.48e-17","BCUT2D_MRLOW":"-1.133202482","BCUT2D_MWHI":"4.82e-15","BCUT2D_MWLOW":"-0.248213957","BalabanJ":"3.025131472","BertzCT":"2737.011219","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"64.39230485","Chi0n":"59.13277132","Chi0v":"19.13277132","Chi1":"34.77905619","Chi1n":"29.61770122","Chi1v":"9.881633242","Chi2n":"6.566983364","Chi2v":"6.566983364","Chi3n":"3.881473968","Chi3v":"3.881473968","Chi4n":"2.307189986","Chi4v":"2.307189986","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"204.5440074","EState_VSA10":"25.34344448","EState_VSA11":"4.794537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"53.6650013","ExactMolWt":"556.300933","FpDensityMorgan1":"1.0","FpDensityMorgan2":"1.7","FpDensityMorgan3":"2.4","FractionCSP3":"0.571428571","H2O_3DPSA":"140.0","HELM":"PEPTIDE1130{P.G.L.A.F.A}$PEPTIDE1130,PEPTIDE1130,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1130{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/A/\">A</a>}$PEPTIDE1130,PEPTIDE1130,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"40","HeavyAtomMolWt":"516.344","ID":"1130","Ipc":"1420000000000000.0","Kappa1":"7.265716628","Kappa2":"13.90312795","Kappa3":"8.268021884","LabuteASA":"290.4158477","MDCK":"","MaxAbsEStateIndex":"15.06592822","MaxAbsPartialCharge":"0.345245826","MaxEStateIndex":"15.06592822","MaxPartialCharge":"0.245042272","MinAbsEStateIndex":"1.494123017","MinAbsPartialCharge":"0.245042272","MinEStateIndex":"-5.944774324","MinPartialCharge":"-0.345245826","MolLogP":"-0.625","MolMR":"146.4165","MolWt":"556.664","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"218","Original_Name_in_Source_Literature":"Compound.29","PAMPA":"-8.06","PC1":"7.216938874","PC2":"-0.519003868","PEOE_VSA1":"31.4489765","PEOE_VSA10":"30.08946234","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"44.27996812","PEOE_VSA8":"44.39723138","PEOE_VSA9":"22.94596236","PSA":"","Permeability":"-8.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"83.80298296","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"5.893957685","SMR_VSA5":"82.98873042","SMR_VSA6":"12.99371937","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'G', 'L', 'A', 'F', 'A']","Sequence_LogP":"[0.2794999999999998, -0.5953000000000002, 0.8193999999999995, -0.2068000000000003, 1.0159999999999998, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"83.42616982","SlogP_VSA3":"35.14014801","SlogP_VSA4":"5.893957685","SlogP_VSA5":"100.0663441","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1130","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"335.6834483","VSA_EState10":"0.0","VSA_EState2":"86.81929634","VSA_EState3":"-10.03229616","VSA_EState4":"-2.243334241","VSA_EState5":"-27.25505767","VSA_EState6":"-37.33635463","VSA_EState7":"-20.91817527","VSA_EState8":"-30.71752664","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.331409597"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.07e-16","BCUT2D_CHGLO":"-2.68037631","BCUT2D_LOGPHI":"-4.09e-17","BCUT2D_LOGPLOW":"-2.872621718","BCUT2D_MRHI":"4.32e-17","BCUT2D_MRLOW":"-1.133202658","BCUT2D_MWHI":"3.53e-15","BCUT2D_MWLOW":"-0.248213961","BalabanJ":"3.008373675","BertzCT":"2737.011219","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"64.39230485","Chi0n":"59.13277132","Chi0v":"19.13277132","Chi1":"34.77905619","Chi1n":"29.61770122","Chi1v":"9.881633242","Chi2n":"6.566983364","Chi2v":"6.566983364","Chi3n":"3.881473968","Chi3v":"3.881473968","Chi4n":"2.307189986","Chi4v":"2.307189986","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"204.5440074","EState_VSA10":"30.13798166","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"53.6650013","ExactMolWt":"556.300933","FpDensityMorgan1":"1.0","FpDensityMorgan2":"1.725","FpDensityMorgan3":"2.425","FractionCSP3":"0.571428571","H2O_3DPSA":"168.0","HELM":"PEPTIDE1131{P.A.L.G.F.A}$PEPTIDE1131,PEPTIDE1131,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1131{<a 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href=\"/monomers/A/\">A</a>}$PEPTIDE1131,PEPTIDE1131,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"40","HeavyAtomMolWt":"516.344","ID":"1131","Ipc":"1420000000000000.0","Kappa1":"7.265716628","Kappa2":"13.90312795","Kappa3":"8.268021884","LabuteASA":"290.4158477","MDCK":"","MaxAbsEStateIndex":"14.97125191","MaxAbsPartialCharge":"0.345252297","MaxEStateIndex":"14.97125191","MaxPartialCharge":"0.245042273","MinAbsEStateIndex":"1.468932028","MinAbsPartialCharge":"0.245042273","MinEStateIndex":"-5.944774324","MinPartialCharge":"-0.345252297","MolLogP":"-0.625","MolMR":"146.4165","MolWt":"556.664","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"8","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"218","Original_Name_in_Source_Literature":"Compound.30","PAMPA":"-7.13","PC1":"7.243038488","PC2":"-0.477128265","PEOE_VSA1":"31.4489765","PEOE_VSA10":"30.08946234","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"44.27996812","PEOE_VSA8":"44.39723138","PEOE_VSA9":"22.94596236","PSA":"","Permeability":"-7.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O","SMR_VSA1":"83.80298296","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"5.893957685","SMR_VSA5":"82.98873042","SMR_VSA6":"12.99371937","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'A', 'L', 'G', 'F', 'A']","Sequence_LogP":"[0.2794999999999998, -0.2068000000000003, 0.8193999999999995, -0.5953000000000002, 1.0159999999999998, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"83.42616982","SlogP_VSA3":"35.14014801","SlogP_VSA4":"5.893957685","SlogP_VSA5":"100.0663441","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1131","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"335.5219576","VSA_EState10":"0.0","VSA_EState2":"86.7766697","VSA_EState3":"-9.989669518","VSA_EState4":"-2.192445912","VSA_EState5":"-27.25505767","VSA_EState6":"-37.10098366","VSA_EState7":"-20.97689953","VSA_EState8":"-30.78357103","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.331409597"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-6.58e-17","BCUT2D_CHGLO":"-2.683686606","BCUT2D_LOGPHI":"-7.63e-17","BCUT2D_LOGPLOW":"-2.881464242","BCUT2D_MRHI":"-9.18e-18","BCUT2D_MRLOW":"-1.133246409","BCUT2D_MWHI":"2.12e-15","BCUT2D_MWLOW":"-0.248413497","BalabanJ":"3.100910032","BertzCT":"2842.85092","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"66.89230485","Chi0n":"61.63277132","Chi0v":"19.63277132","Chi1":"36.02905619","Chi1n":"30.86770122","Chi1v":"10.13163324","Chi2n":"6.803786763","Chi2v":"6.803786763","Chi3n":"4.044308403","Chi3v":"4.044308403","Chi4n":"2.385913459","Chi4v":"2.385913459","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"210.9169323","EState_VSA10":"15.75437011","EState_VSA11":"14.38361155","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"56.40651841","ExactMolWt":"570.3165831","FpDensityMorgan1":"0.902439024","FpDensityMorgan2":"1.487804878","FpDensityMorgan3":"2.12195122","FractionCSP3":"0.586206897","H2O_3DPSA":"166.0","HELM":"PEPTIDE1132{P.A.L.A.F.A}$PEPTIDE1132,PEPTIDE1132,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1132{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/A/\">A</a>}$PEPTIDE1132,PEPTIDE1132,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"41","HeavyAtomMolWt":"528.355","ID":"1132","Ipc":"4590000000000000.0","Kappa1":"7.325574306","Kappa2":"14.09018593","Kappa3":"8.512783929","LabuteASA":"299.5907308","MDCK":"","MaxAbsEStateIndex":"15.13858662","MaxAbsPartialCharge":"0.342806521","MaxEStateIndex":"15.13858662","MaxPartialCharge":"0.245042273","MinAbsEStateIndex":"1.514076656","MinAbsPartialCharge":"0.245042273","MinEStateIndex":"-6.107274324","MinPartialCharge":"-0.342806521","MolLogP":"-0.2365","MolMR":"151.0115","MolWt":"570.691","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"9","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"224","Original_Name_in_Source_Literature":"Compound.31","PAMPA":"-7.33","PC1":"6.737629023","PC2":"-0.671136969","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"51.13186023","PEOE_VSA8":"48.50950705","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-7.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"86.54450007","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"5.893957685","SMR_VSA5":"95.858515","SMR_VSA6":"6.496859684","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'A', 'L', 'A', 'F', 'A']","Sequence_LogP":"[0.2794999999999998, -0.2068000000000003, 0.8193999999999995, -0.2068000000000003, 1.0159999999999998, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"5.893957685","SlogP_VSA5":"109.6597534","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Frost","Structurally_Unique_ID":"1132","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"353.9372636","VSA_EState10":"0.0","VSA_EState2":"87.99352482","VSA_EState3":"-10.44843275","VSA_EState4":"-2.2721653","VSA_EState5":"-28.00674932","VSA_EState6":"-43.69923686","VSA_EState7":"-21.30880263","VSA_EState8":"-30.9454016","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.335274255"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Frost.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.66e-16","BCUT2D_CHGLO":"-2.702999293","BCUT2D_LOGPHI":"-2.38e-17","BCUT2D_LOGPLOW":"-2.891135716","BCUT2D_MRHI":"3.98e-17","BCUT2D_MRLOW":"-1.135350536","BCUT2D_MWHI":"1.39e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.810592807","BertzCT":"3740.765633","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"81.85640646","Chi0n":"76.13277132","Chi0v":"24.13277132","Chi1":"44.45448267","Chi1n":"38.36770122","Chi1v":"12.63163324","Chi2n":"8.428786763","Chi2v":"8.428786763","Chi3n":"5.031111802","Chi3v":"5.031111802","Chi4n":"3.098051293","Chi4v":"3.098051293","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"265.3322848","EState_VSA10":"19.35495388","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"52.12990866","ExactMolWt":"688.3948334","FpDensityMorgan1":"0.74","FpDensityMorgan2":"1.18","FpDensityMorgan3":"1.66","FractionCSP3":"0.526315789","H2O_3DPSA":"150.0","HELM":"PEPTIDE1133{P.F.L.L.F.A}$PEPTIDE1133,PEPTIDE1133,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1133{<a 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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Furukawa.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Hickey.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Schwochert.csv.jsonl ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
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2
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.16e-16","BCUT2D_CHGLO":"-2.711552506","BCUT2D_LOGPHI":"-1.86e-16","BCUT2D_LOGPLOW":"-2.894083817","BCUT2D_MRHI":"-1.32e-16","BCUT2D_MRLOW":"-1.135601099","BCUT2D_MWHI":"1.21e-15","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.935854608","BertzCT":"4060.068063","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"89.35640646","Chi0n":"83.63277132","Chi0v":"25.63277132","Chi1":"48.20448267","Chi1n":"42.11770122","Chi1v":"13.38163324","Chi2n":"8.928786763","Chi2v":"8.928786763","Chi3n":"5.274513502","Chi3v":"5.274513502","Chi4n":"3.29787021","Chi4v":"3.29787021","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"284.4510595","EState_VSA10":"28.99134729","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"50.71806658","ExactMolWt":"730.4417836","FpDensityMorgan1":"0.660377358","FpDensityMorgan2":"1.037735849","FpDensityMorgan3":"1.471698113","FractionCSP3":"0.56097561","H2O_3DPSA":"136.0","HELM":"PEPTIDE1841{L.[dF].P.F.[dL].L}$PEPTIDE1841,PEPTIDE1841,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1841{<a 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3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.59e-16","BCUT2D_CHGLO":"-2.720373544","BCUT2D_LOGPHI":"-2.24e-16","BCUT2D_LOGPLOW":"-2.900537063","BCUT2D_MRHI":"-2.5e-16","BCUT2D_MRLOW":"-1.135386854","BCUT2D_MWHI":"6.18e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.613698822","BertzCT":"3794.141133","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.27905619","Chi1n":"42.11770122","Chi1v":"12.38163324","Chi2n":"8.303786763","Chi2v":"8.303786763","Chi3n":"4.892915201","Chi3v":"4.892915201","Chi4n":"3.007586578","Chi4v":"3.007586578","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2732564","EState_VSA10":"22.13755451","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.78","FpDensityMorgan2":"1.3","FpDensityMorgan3":"1.84","FractionCSP3":"0.684210526","H2O_3DPSA":"142.0","HELM":"PEPTIDE1842{L.F.P.L.L.I}$PEPTIDE1842,PEPTIDE1842,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1842{<a 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4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.49e-16","BCUT2D_CHGLO":"-2.716437532","BCUT2D_LOGPHI":"-1.46e-16","BCUT2D_LOGPLOW":"-2.900049586","BCUT2D_MRHI":"-8.54e-17","BCUT2D_MRLOW":"-1.134647472","BCUT2D_MWHI":"8.59e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.951402952","BertzCT":"4076.068063","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"89.35640646","Chi0n":"83.63277132","Chi0v":"25.63277132","Chi1":"48.20448267","Chi1n":"42.11770122","Chi1v":"13.38163324","Chi2n":"8.928786763","Chi2v":"8.928786763","Chi3n":"5.392915201","Chi3v":"5.392915201","Chi4n":"3.320086578","Chi4v":"3.320086578","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"284.4510595","EState_VSA10":"27.62058873","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"52.08882513","ExactMolWt":"730.4417836","FpDensityMorgan1":"0.735849057","FpDensityMorgan2":"1.245283019","FpDensityMorgan3":"1.811320755","FractionCSP3":"0.56097561","H2O_3DPSA":"138.0","HELM":"PEPTIDE1843{L.[dF].P.F.[dL].I}$PEPTIDE1843,PEPTIDE1843,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1843{<a 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5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.63e-16","BCUT2D_CHGLO":"-2.71633506","BCUT2D_LOGPHI":"-1.92e-16","BCUT2D_LOGPLOW":"-2.89470207","BCUT2D_MRHI":"-2.18e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"-9.34e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.594374539","BertzCT":"3778.141133","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.27905619","Chi1n":"42.11770122","Chi1v":"12.38163324","Chi2n":"8.303786763","Chi2v":"8.303786763","Chi3n":"4.774513502","Chi3v":"4.774513502","Chi4n":"2.98537021","Chi4v":"2.98537021","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2732564","EState_VSA10":"17.9431118","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"64.50781918","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.08","FpDensityMorgan3":"1.48","FractionCSP3":"0.684210526","H2O_3DPSA":"126.0","HELM":"PEPTIDE1844{L.[dF].[dP].L.[dL].L}$PEPTIDE1844,PEPTIDE1844,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1844{<a 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6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.16e-16","BCUT2D_CHGLO":"-2.711552506","BCUT2D_LOGPHI":"-1.86e-16","BCUT2D_LOGPLOW":"-2.894083817","BCUT2D_MRHI":"-1.32e-16","BCUT2D_MRLOW":"-1.135601099","BCUT2D_MWHI":"1.21e-15","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.935854608","BertzCT":"4060.068063","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"89.35640646","Chi0n":"83.63277132","Chi0v":"25.63277132","Chi1":"48.20448267","Chi1n":"42.11770122","Chi1v":"13.38163324","Chi2n":"8.928786763","Chi2v":"8.928786763","Chi3n":"5.274513502","Chi3v":"5.274513502","Chi4n":"3.29787021","Chi4v":"3.29787021","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"284.4510595","EState_VSA10":"28.99134729","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"50.71806658","ExactMolWt":"730.4417836","FpDensityMorgan1":"0.660377358","FpDensityMorgan2":"1.037735849","FpDensityMorgan3":"1.471698113","FractionCSP3":"0.56097561","H2O_3DPSA":"137.0","HELM":"PEPTIDE1845{L.[dF].[dP].F.[dL].L}$PEPTIDE1845,PEPTIDE1845,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1845{<a 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href=\"/monomers/L/\">L</a>}$PEPTIDE1845,PEPTIDE1845,1:R1-6:R2$$$","HallKierAlpha":"-4.74","HeavyAtomCount":"53","HeavyAtomMolWt":"672.487","ID":"1845","Ipc":"1.41e+34","Kappa1":"9.029264178","Kappa2":"19.36908298","Kappa3":"12.15091692","LabuteASA":"395.3170057","MDCK":"-4.96","MaxAbsEStateIndex":"16.42303987","MaxAbsPartialCharge":"0.342510744","MaxEStateIndex":"16.42303987","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"1.713983877","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.86146274","MinPartialCharge":"-0.342510744","MolLogP":"3.0387","MolMR":"203.0455","MolWt":"730.951","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"288","Original_Name_in_Source_Literature":"E[-pip]hepropeptins 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'L']","Sequence_LogP":"[0.8193999999999995, 1.0159999999999998, 0.2794999999999998, 1.0159999999999998, 0.8193999999999995, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"41.51307291","SlogP_VSA4":"17.68187306","SlogP_VSA5":"156.7530837","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Schwochert","Structurally_Unique_ID":"1845","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"509.0249199","VSA_EState10":"0.0","VSA_EState2":"95.1249137","VSA_EState3":"-12.66731522","VSA_EState4":"-5.18591971","VSA_EState5":"-43.71196855","VSA_EState6":"-59.8047413","VSA_EState7":"-41.88093911","VSA_EState8":"-38.14894975","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.252294155"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Schwochert.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.59e-16","BCUT2D_CHGLO":"-2.720373544","BCUT2D_LOGPHI":"-2.24e-16","BCUT2D_LOGPLOW":"-2.900537063","BCUT2D_MRHI":"-2.5e-16","BCUT2D_MRLOW":"-1.135386854","BCUT2D_MWHI":"6.18e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.613698822","BertzCT":"3794.141133","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.27905619","Chi1n":"42.11770122","Chi1v":"12.38163324","Chi2n":"8.303786763","Chi2v":"8.303786763","Chi3n":"4.892915201","Chi3v":"4.892915201","Chi4n":"3.007586578","Chi4v":"3.007586578","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2732564","EState_VSA10":"22.13755451","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.78","FpDensityMorgan2":"1.3","FpDensityMorgan3":"1.84","FractionCSP3":"0.684210526","H2O_3DPSA":"142.0","HELM":"PEPTIDE1846{L.F.[dP].L.L.I}$PEPTIDE1846,PEPTIDE1846,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1846{<a 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href=\"/monomers/I/\">I</a>}$PEPTIDE1846,PEPTIDE1846,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"50","HeavyAtomMolWt":"636.454","ID":"1846","Ipc":"1.44e+34","Kappa1":"8.001343729","Kappa2":"18.8696738","Kappa3":"11.55100437","LabuteASA":"382.1646788","MDCK":"-4.82","MaxAbsEStateIndex":"16.36894331","MaxAbsPartialCharge":"0.342510743","MaxEStateIndex":"16.36894331","MaxPartialCharge":"0.245675543","MinAbsEStateIndex":"1.757755104","MinAbsPartialCharge":"0.245675543","MinEStateIndex":"-6.996232395","MinPartialCharge":"-0.342510743","MolLogP":"2.8421","MolMR":"192.3545","MolWt":"696.934","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"E[-pip]hepropeptins 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'I']","Sequence_LogP":"[0.8193999999999995, 1.0159999999999998, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999999]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"174.0078584","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Schwochert","Structurally_Unique_ID":"1846","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"521.8940198","VSA_EState10":"0.0","VSA_EState2":"94.76128168","VSA_EState3":"-13.34200924","VSA_EState4":"-2.656290328","VSA_EState5":"-51.16986464","VSA_EState6":"-50.79907856","VSA_EState7":"-42.50838138","VSA_EState8":"-49.67967735","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.252518118"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Schwochert.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.49e-16","BCUT2D_CHGLO":"-2.716437532","BCUT2D_LOGPHI":"-1.46e-16","BCUT2D_LOGPLOW":"-2.900049586","BCUT2D_MRHI":"-8.54e-17","BCUT2D_MRLOW":"-1.134647472","BCUT2D_MWHI":"8.59e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.951402952","BertzCT":"4076.068063","CHCl3_3DPSA":"140.0","Caco2":"","Chi0":"89.35640646","Chi0n":"83.63277132","Chi0v":"25.63277132","Chi1":"48.20448267","Chi1n":"42.11770122","Chi1v":"13.38163324","Chi2n":"8.928786763","Chi2v":"8.928786763","Chi3n":"5.392915201","Chi3v":"5.392915201","Chi4n":"3.320086578","Chi4v":"3.320086578","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"284.4510595","EState_VSA10":"27.62058873","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"52.08882513","ExactMolWt":"730.4417836","FpDensityMorgan1":"0.735849057","FpDensityMorgan2":"1.245283019","FpDensityMorgan3":"1.811320755","FractionCSP3":"0.56097561","H2O_3DPSA":"134.0","HELM":"PEPTIDE1847{L.[dF].[dP].F.[dL].I}$PEPTIDE1847,PEPTIDE1847,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1847{<a 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'I']","Sequence_LogP":"[0.8193999999999995, 1.0159999999999998, 0.2794999999999998, 1.0159999999999998, 0.8193999999999995, 0.8193999999999999]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"41.51307291","SlogP_VSA4":"17.68187306","SlogP_VSA5":"156.7530837","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Schwochert","Structurally_Unique_ID":"1847","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"509.6657679","VSA_EState10":"0.0","VSA_EState2":"95.33244212","VSA_EState3":"-12.739196","VSA_EState4":"-5.196565266","VSA_EState5":"-44.3749287","VSA_EState6":"-59.99180294","VSA_EState7":"-41.41317966","VSA_EState8":"-38.5325375","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.252294155"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Schwochert.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Boehm.csv.jsonl ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"5.62e-17","BCUT2D_CHGLO":"-2.662633849","BCUT2D_LOGPHI":"3.09e-16","BCUT2D_LOGPLOW":"-2.882885786","BCUT2D_MRHI":"1.419232444","BCUT2D_MRLOW":"-1.036192658","BCUT2D_MWHI":"10.56134319","BCUT2D_MWLOW":"-0.186098794","BalabanJ":"1.797281921","BertzCT":"5773.087841","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"101.1105186","Chi0n":"93.52719851","Chi0v":"33.52719851","Chi1":"57.42525023","Chi1n":"47.98573521","Chi1v":"18.24966723","Chi2n":"12.06001735","Chi2v":"12.06001735","Chi3n":"7.670151503","Chi3v":"7.670151503","Chi4n":"4.810443459","Chi4v":"4.810443459","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"104.0","EState_VSA1":"368.8981058","EState_VSA10":"45.39936644","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"37.05156454","ExactMolWt":"928.4635816","FpDensityMorgan1":"0.637681159","FpDensityMorgan2":"1.217391304","FpDensityMorgan3":"1.927536232","FractionCSP3":"0.327272727","H2O_3DPSA":"136.0","HELM":"PEPTIDE1848{W.[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1848,PEPTIDE1848,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1848{<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/3Pal/\">[3Pal]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a 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'3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[1.4972999999999994, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[44.89, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"104.783921","SlogP_VSA3":"60.63184761","SlogP_VSA4":"0.0","SlogP_VSA5":"135.0736026","SlogP_VSA6":"145.4094785","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1848","TPSA":"185.7","T_PAMPA":"","VSA_EState1":"548.6666248","VSA_EState10":"0.0","VSA_EState2":"98.52731922","VSA_EState3":"-11.21632682","VSA_EState4":"-13.77268143","VSA_EState5":"-25.28953937","VSA_EState6":"-71.82987916","VSA_EState7":"-63.35412067","VSA_EState8":"-18.56472996","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.101612361"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-4.57e-17","BCUT2D_CHGLO":"-2.669145356","BCUT2D_LOGPHI":"1.06e-16","BCUT2D_LOGPLOW":"-2.882219166","BCUT2D_MRHI":"5.48e-16","BCUT2D_MRLOW":"-1.036232214","BCUT2D_MWHI":"10.2097085","BCUT2D_MWLOW":"-0.186136657","BalabanJ":"1.977439945","BertzCT":"5590.19129","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"103.3784678","Chi0n":"96.07998491","Chi0v":"33.07998491","Chi1":"58.01456662","Chi1n":"49.09130802","Chi1v":"17.80245364","Chi2n":"11.48780376","Chi2v":"11.48780376","Chi3n":"7.097937908","Chi3v":"7.097937908","Chi4n":"4.328680713","Chi4v":"4.328680713","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"90.0","EState_VSA1":"365.6335509","EState_VSA10":"45.39936644","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"41.12275669","ExactMolWt":"917.4839827","FpDensityMorgan1":"0.573529412","FpDensityMorgan2":"1.044117647","FpDensityMorgan3":"1.632352941","FractionCSP3":"0.363636364","H2O_3DPSA":"138.0","HELM":"PEPTIDE1849{[Nva(Ph)].[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1849,PEPTIDE1849,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1849{<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a href=\"/monomers/3Pal/\">[3Pal]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a 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'3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[1.7961999999999996, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 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3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.17e-17","BCUT2D_CHGLO":"-2.665052001","BCUT2D_LOGPHI":"1.61e-16","BCUT2D_LOGPLOW":"-2.882421318","BCUT2D_MRHI":"1.37e-15","BCUT2D_MRLOW":"-1.036193181","BCUT2D_MWHI":"10.28932983","BCUT2D_MWLOW":"-0.186098887","BalabanJ":"1.972158053","BertzCT":"5472.758872","CHCl3_3DPSA":"132.0","Caco2":"","Chi0":"100.8784678","Chi0n":"93.57998491","Chi0v":"32.57998491","Chi1":"56.76456662","Chi1n":"47.84130802","Chi1v":"17.55245364","Chi2n":"11.36280376","Chi2v":"11.36280376","Chi3n":"7.035437908","Chi3v":"7.035437908","Chi4n":"4.297430713","Chi4v":"4.297430713","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"89.0","EState_VSA1":"359.260626","EState_VSA10":"42.65784933","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"41.12275669","ExactMolWt":"903.4683327","FpDensityMorgan1":"0.582089552","FpDensityMorgan2":"1.089552239","FpDensityMorgan3":"1.731343284","FractionCSP3":"0.351851852","H2O_3DPSA":"129.0","HELM":"PEPTIDE1850{[Hph].[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1850,PEPTIDE1850,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1850{<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/3Pal/\">[3Pal]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1850,PEPTIDE1850,1:R1-6:R2$$$","HallKierAlpha":"-7.15","HeavyAtomCount":"67","HeavyAtomMolWt":"842.637","ID":"1850","Ipc":"7.89e+42","Kappa1":"12.88178795","Kappa2":"24.39591047","Kappa3":"14.17148394","LabuteASA":"478.6149942","MDCK":"","MaxAbsEStateIndex":"16.87387364","MaxAbsPartialCharge":"0.342766384","MaxEStateIndex":"16.87387364","MaxPartialCharge":"0.245676689","MinAbsEStateIndex":"1.580821024","MinAbsPartialCharge":"0.245676689","MinEStateIndex":"-6.681730624","MinPartialCharge":"-0.342766384","MolLogP":"4.9277","MolMR":"256.0308","MolWt":"904.125","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"1","NumAromaticRings":"5","NumHAcceptors":"7","NumHDonors":"4","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"Compd.16","PAMPA":"","PC1":"4.274854133","PC2":"7.428264421","PEOE_VSA1":"31.03907287","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.75120163","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"126.8907929","PEOE_VSA7":"91.21600028","PEOE_VSA8":"73.72508205","PEOE_VSA9":"48.99037493","PSA":"","Permeability":"-5.74","RRCK":"-5.74","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1","SMR_VSA1":"112.5478291","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"0.0","SMR_VSA5":"100.1916363","SMR_VSA6":"19.49057905","SMR_VSA7":"173.0962594","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Hph', '3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[1.4060999999999997, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"99.80691775","SlogP_VSA3":"60.63184761","SlogP_VSA4":"0.0","SlogP_VSA5":"144.1880446","SlogP_VSA6":"145.279002","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1850","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"554.5452165","VSA_EState10":"0.0","VSA_EState2":"98.52883683","VSA_EState3":"-9.662569929","VSA_EState4":"-12.2442215","VSA_EState5":"-25.65814763","VSA_EState6":"-75.51241306","VSA_EState7":"-67.28801766","VSA_EState8":"-18.6253502","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.115603462"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.69e-17","BCUT2D_CHGLO":"-2.662438002","BCUT2D_LOGPHI":"3.7e-16","BCUT2D_LOGPLOW":"-2.883008391","BCUT2D_MRHI":"1.376233383","BCUT2D_MRLOW":"-1.036192351","BCUT2D_MWHI":"10.57672595","BCUT2D_MWLOW":"-0.186098542","BalabanJ":"1.92941831","BertzCT":"5170.367966","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"95.06063057","Chi0n":"87.4354468","Chi0v":"32.25194338","Chi1":"53.74884231","Chi1n":"44.6967699","Chi1v":"17.7244121","Chi2n":"10.99362519","Chi2v":"11.58444767","Chi3n":"6.817135718","Chi3v":"7.295121142","Chi4n":"4.191294089","Chi4v":"4.56721744","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"89.0","EState_VSA1":"344.9855753","EState_VSA10":"39.91633222","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.967957042","EState_VSA9":"37.01048102","ExactMolWt":"896.4043525","FpDensityMorgan1":"0.692307692","FpDensityMorgan2":"1.276923077","FpDensityMorgan3":"1.938461538","FractionCSP3":"0.36","H2O_3DPSA":"156.0","HELM":"PEPTIDE1851{[Tza].[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1851,PEPTIDE1851,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1851{<a 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href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1851,PEPTIDE1851,1:R1-6:R2$$$","HallKierAlpha":"-6.74","HeavyAtomCount":"65","HeavyAtomMolWt":"840.667","ID":"1851","Ipc":"1.5499999999999998e+39","Kappa1":"13.20780866","Kappa2":"23.26606586","Kappa3":"13.3932096","LabuteASA":"462.0852108","MDCK":"","MaxAbsEStateIndex":"16.75545536","MaxAbsPartialCharge":"0.342766384","MaxEStateIndex":"16.75545536","MaxPartialCharge":"0.24567669","MinAbsEStateIndex":"0.428228193","MinAbsPartialCharge":"0.24567669","MinEStateIndex":"-6.563938265","MinPartialCharge":"-0.342766384","MolLogP":"3.9941","MolMR":"247.0858","MolWt":"897.115","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"2","NumAromaticRings":"5","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"Compd.17","PAMPA":"","PC1":"5.542713523","PC2":"8.596018571","PEOE_VSA1":"31.03907287","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.75120163","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"96.67869932","PEOE_VSA7":"72.90669898","PEOE_VSA8":"82.71260425","PEOE_VSA9":"56.05861816","PSA":"","Permeability":"-6.15","RRCK":"-6.15","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1","SMR_VSA1":"105.6940363","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"41.00702992","SMR_VSA4":"0.0","SMR_VSA5":"93.81871136","SMR_VSA6":"19.49057905","SMR_VSA7":"153.8573477","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Tza', '3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[0.4724999999999997, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[41.99, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"104.7908963","SlogP_VSA3":"60.63184761","SlogP_VSA4":"0.0","SlogP_VSA5":"131.0918034","SlogP_VSA6":"125.9096138","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1851","TPSA":"182.8","T_PAMPA":"","VSA_EState1":"507.7028974","VSA_EState10":"-0.428228193","VSA_EState2":"100.8650254","VSA_EState3":"-10.75053806","VSA_EState4":"-13.12384269","VSA_EState5":"-24.70916049","VSA_EState6":"-63.61251299","VSA_EState7":"-59.92025137","VSA_EState8":"-18.35672228","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.129145756"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.08e-16","BCUT2D_CHGLO":"-2.737880491","BCUT2D_LOGPHI":"4.38e-17","BCUT2D_LOGPLOW":"-2.886702286","BCUT2D_MRHI":"3.97e-16","BCUT2D_MRLOW":"-1.141610305","BCUT2D_MWHI":"9.99059153","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.233966713","BertzCT":"5152.411478","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"100.9143662","Chi0n":"94.07998491","Chi0v":"31.07998491","Chi1":"55.83914014","Chi1n":"47.84130802","Chi1v":"16.55245364","Chi2n":"10.98780376","Chi2v":"10.98780376","Chi3n":"6.535437908","Chi3v":"6.535437908","Chi4n":"4.040832413","Chi4v":"4.040832413","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"79.0","EState_VSA1":"343.0828229","EState_VSA10":"39.91633222","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"46.60579091","ExactMolWt":"869.4839827","FpDensityMorgan1":"0.703125","FpDensityMorgan2":"1.265625","FpDensityMorgan3":"1.9375","FractionCSP3":"0.431372549","H2O_3DPSA":"143.0","HELM":"PEPTIDE1852{[Ala(tBu)].[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1852,PEPTIDE1852,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1852{<a 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href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1852,PEPTIDE1852,1:R1-6:R2$$$","HallKierAlpha":"-6.37","HeavyAtomCount":"64","HeavyAtomMolWt":"806.604","ID":"1852","Ipc":"3.5999999999999995e+41","Kappa1":"11.70994953","Kappa2":"22.82228151","Kappa3":"14.06928094","LabuteASA":"465.4626673","MDCK":"","MaxAbsEStateIndex":"16.84708234","MaxAbsPartialCharge":"0.342766384","MaxEStateIndex":"16.84708234","MaxPartialCharge":"0.245676689","MinAbsEStateIndex":"1.59869874","MinAbsPartialCharge":"0.245676689","MinEStateIndex":"-6.961234624","MinPartialCharge":"-0.342766384","MolLogP":"4.7311","MolMR":"245.3398","MolWt":"870.108","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"7","NumHDonors":"4","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"Compd.18","PAMPA":"","PC1":"3.44978308","PC2":"5.33985244","PEOE_VSA1":"31.03907287","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.75120163","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"117.2343757","PEOE_VSA7":"84.69461435","PEOE_VSA8":"83.32039195","PEOE_VSA9":"42.13658214","PSA":"","Permeability":"-5.32","RRCK":"-5.32","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC1=O","SMR_VSA1":"115.2893462","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"5.414990469","SMR_VSA5":"114.3743877","SMR_VSA6":"19.49057905","SMR_VSA7":"137.3207144","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', '3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"99.80691775","SlogP_VSA3":"54.25892271","SlogP_VSA4":"5.414990469","SlogP_VSA5":"161.9217865","SlogP_VSA6":"115.0669085","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1852","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"568.4871978","VSA_EState10":"0.0","VSA_EState2":"98.24479254","VSA_EState3":"-10.1911926","VSA_EState4":"-16.27037604","VSA_EState5":"-26.34938598","VSA_EState6":"-67.23498097","VSA_EState7":"-62.98767934","VSA_EState8":"-35.86504204","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.150685651"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.07e-16","BCUT2D_CHGLO":"-2.73770697","BCUT2D_LOGPHI":"1.41e-16","BCUT2D_LOGPLOW":"-2.886664703","BCUT2D_MRHI":"4.93e-16","BCUT2D_MRLOW":"-1.141604404","BCUT2D_MWHI":"10.12297642","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.206200337","BertzCT":"4993.803766","CHCl3_3DPSA":"140.0","Caco2":"","Chi0":"98.46677245","Chi0n":"91.4882332","Chi0v":"31.30472978","Chi1":"54.50093619","Chi1n":"46.49955631","Chi1v":"17.02719851","Chi2n":"10.783215","Chi2v":"11.37403747","Chi3n":"6.412627221","Chi3v":"6.890612645","Chi4n":"3.96108899","Chi4v":"4.337012342","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"80.0","EState_VSA1":"340.9621628","EState_VSA10":"39.91633222","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"43.8642738","ExactMolWt":"875.4404037","FpDensityMorgan1":"0.761904762","FpDensityMorgan2":"1.349206349","FpDensityMorgan3":"1.984126984","FractionCSP3":"0.448979592","H2O_3DPSA":"138.0","HELM":"PEPTIDE1853{[Ala(tBu)].[Tza].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1853,PEPTIDE1853,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1853{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1853,PEPTIDE1853,1:R1-6:R2$$$","HallKierAlpha":"-5.89","HeavyAtomCount":"63","HeavyAtomMolWt":"814.649","ID":"1853","Ipc":"6.01e+40","Kappa1":"11.86331426","Kappa2":"22.457689","Kappa3":"14.05605999","LabuteASA":"460.2930896","MDCK":"","MaxAbsEStateIndex":"16.75345577","MaxAbsPartialCharge":"0.342766384","MaxEStateIndex":"16.75345577","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.530302119","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-6.868978558","MinPartialCharge":"-0.342766384","MolLogP":"4.7926","MolMR":"243.2168","MolWt":"876.137","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"Compd.19","PAMPA":"","PC1":"3.893901568","PC2":"5.108241111","PEOE_VSA1":"31.03907287","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"111.191957","PEOE_VSA7":"73.08874416","PEOE_VSA8":"76.33071593","PEOE_VSA9":"50.57558394","PSA":"","Permeability":"-5.4","RRCK":"-5.4","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O","SMR_VSA1":"112.5478291","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"5.414990469","SMR_VSA5":"114.3743877","SMR_VSA6":"19.49057905","SMR_VSA7":"123.8632684","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"99.80691775","SlogP_VSA3":"54.25892271","SlogP_VSA4":"5.414990469","SlogP_VSA5":"159.3107459","SlogP_VSA6":"101.4789859","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1853","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"549.8548273","VSA_EState10":"-0.530302119","VSA_EState2":"97.97951342","VSA_EState3":"-11.8414447","VSA_EState4":"-17.38737561","VSA_EState5":"-25.94630605","VSA_EState6":"-62.11729192","VSA_EState7":"-58.16741671","VSA_EState8":"-35.51087026","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.149795528"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.67e-17","BCUT2D_CHGLO":"-2.737533689","BCUT2D_LOGPHI":"1.92e-16","BCUT2D_LOGPLOW":"-2.88720675","BCUT2D_MRHI":"8.56e-16","BCUT2D_MRLOW":"-1.141592923","BCUT2D_MWHI":"10.17937112","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.191348021","BertzCT":"4762.489232","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"93.46677245","Chi0n":"86.4882332","Chi0v":"30.30472978","Chi1":"52.00093619","Chi1n":"43.99955631","Chi1v":"16.52719851","Chi2n":"10.533215","Chi2v":"11.12403747","Chi3n":"6.287627221","Chi3v":"6.765612645","Chi4n":"3.92653984","Chi4v":"4.302463191","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"79.0","EState_VSA1":"328.216313","EState_VSA10":"37.17481511","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"41.12275669","ExactMolWt":"847.4091035","FpDensityMorgan1":"0.770491803","FpDensityMorgan2":"1.327868852","FpDensityMorgan3":"1.918032787","FractionCSP3":"0.425531915","H2O_3DPSA":"140.0","HELM":"PEPTIDE1854{[Ala(tBu)].[Tza].[dP].[PhPr_Gly].F.[dF]}$PEPTIDE1854,PEPTIDE1854,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1854{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1854,PEPTIDE1854,1:R1-6:R2$$$","HallKierAlpha":"-5.89","HeavyAtomCount":"61","HeavyAtomMolWt":"790.627","ID":"1854","Ipc":"5.52e+37","Kappa1":"11.76515131","Kappa2":"21.07021445","Kappa3":"13.04989602","LabuteASA":"441.9433234","MDCK":"","MaxAbsEStateIndex":"16.66083766","MaxAbsPartialCharge":"0.342489422","MaxEStateIndex":"16.66083766","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.500761859","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-6.775911127","MinPartialCharge":"-0.342489422","MolLogP":"4.0124","MolMR":"233.9828","MolWt":"848.083","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"Compd.20","PAMPA":"","PC1":"4.480100212","PC2":"5.113445357","PEOE_VSA1":"31.03907287","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"111.191957","PEOE_VSA7":"53.96996945","PEOE_VSA8":"77.22060661","PEOE_VSA9":"50.57558394","PSA":"","Permeability":"-5.18","RRCK":"-5.18","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O","SMR_VSA1":"107.0647949","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"5.414990469","SMR_VSA5":"101.6285379","SMR_VSA6":"19.49057905","SMR_VSA7":"123.8632684","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'PhPr_Gly', 'F', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 1.7498999999999998, 1.0159999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"99.80691775","SlogP_VSA3":"54.25892271","SlogP_VSA4":"5.414990469","SlogP_VSA5":"141.0818619","SlogP_VSA6":"101.4789859","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1854","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"512.7139196","VSA_EState10":"-0.500761859","VSA_EState2":"97.50572846","VSA_EState3":"-11.28039652","VSA_EState4":"-17.31537512","VSA_EState5":"-25.16529322","VSA_EState6":"-61.42625474","VSA_EState7":"-45.71405158","VSA_EState8":"-34.98418166","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.176922795"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.24e-17","BCUT2D_CHGLO":"-2.737532523","BCUT2D_LOGPHI":"3.26e-16","BCUT2D_LOGPLOW":"-2.887208488","BCUT2D_MRHI":"0.685695327","BCUT2D_MRLOW":"-1.141590504","BCUT2D_MWHI":"10.5383486","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.191348021","BertzCT":"4774.989178","CHCl3_3DPSA":"146.0","Caco2":"","Chi0":"93.46677245","Chi0n":"85.24416215","Chi0v":"31.06065873","Chi1":"52.00093619","Chi1n":"43.37752078","Chi1v":"16.90516298","Chi2n":"10.91117947","Chi2v":"11.50200194","Chi3n":"6.523855017","Chi3v":"7.001840441","Chi4n":"4.062510881","Chi4v":"4.438434232","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"74.0","EState_VSA1":"327.7659172","EState_VSA10":"28.95026377","EState_VSA11":"37.5480532","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"46.60579091","ExactMolWt":"883.3902599","FpDensityMorgan1":"0.841269841","FpDensityMorgan2":"1.46031746","FpDensityMorgan3":"2.095238095","FractionCSP3":"0.425531915","H2O_3DPSA":"147.0","HELM":"PEPTIDE1855{[Ala(tBu)].[Tza].[dP].[Mono48].F.[dF]}$PEPTIDE1855,PEPTIDE1855,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1855{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono48/\">[Mono48]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1855,PEPTIDE1855,1:R1-6:R2$$$","HallKierAlpha":"-6.03","HeavyAtomCount":"63","HeavyAtomMolWt":"828.623","ID":"1855","Ipc":"7.72e+37","Kappa1":"13.0439118","Kappa2":"21.36582169","Kappa3":"13.23881066","LabuteASA":"447.4644532","MDCK":"","MaxAbsEStateIndex":"16.59900723","MaxAbsPartialCharge":"0.342489422","MaxEStateIndex":"16.59900723","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.521739868","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-6.799625083","MinPartialCharge":"-0.342489422","MolLogP":"4.2906","MolMR":"233.8988","MolWt":"884.063","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"Compd.21","PAMPA":"","PC1":"3.728071341","PC2":"4.443509926","PEOE_VSA1":"31.03907287","PEOE_VSA10":"41.72390402","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"13.76480862","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"87.02228214","PEOE_VSA7":"60.01238816","PEOE_VSA8":"83.26302532","PEOE_VSA9":"47.83406683","PSA":"","Permeability":"-5.28","RRCK":"-5.28","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O","SMR_VSA1":"113.1041079","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"5.414990469","SMR_VSA5":"101.6285379","SMR_VSA6":"19.49057905","SMR_VSA7":"123.4128727","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'Mono48', 'F', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 2.0281, 1.0159999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"99.80691775","SlogP_VSA3":"54.25892271","SlogP_VSA4":"17.04943215","SlogP_VSA5":"138.3403448","SlogP_VSA6":"89.39414852","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1855","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"524.8571805","VSA_EState10":"-0.521739868","VSA_EState2":"97.10833966","VSA_EState3":"-11.43809144","VSA_EState4":"-17.88746503","VSA_EState5":"-30.85167617","VSA_EState6":"-59.77772285","VSA_EState7":"-46.37140383","VSA_EState8":"-35.28408763","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.174340909"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"3.29e-17","BCUT2D_CHGLO":"-2.737531949","BCUT2D_LOGPHI":"3.07e-16","BCUT2D_LOGPLOW":"-2.887210431","BCUT2D_MRHI":"0.901457427","BCUT2D_MRLOW":"-1.141589407","BCUT2D_MWHI":"10.65298149","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.191348021","BertzCT":"4779.44515","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"93.46677245","Chi0n":"84.62212662","Chi0v":"31.4386232","Chi1":"52.00093619","Chi1n":"43.06650302","Chi1v":"17.09414522","Chi2n":"11.1001617","Chi2v":"11.69098418","Chi3n":"6.618346135","Chi3v":"7.096331559","Chi4n":"4.10975644","Chi4v":"4.485679791","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"74.0","EState_VSA1":"327.5407194","EState_VSA10":"28.95026377","EState_VSA11":"41.93846825","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"45.23503235","ExactMolWt":"901.3808381","FpDensityMorgan1":"0.828125","FpDensityMorgan2":"1.46875","FpDensityMorgan3":"2.15625","FractionCSP3":"0.425531915","H2O_3DPSA":"142.0","HELM":"PEPTIDE1856{[Ala(tBu)].[Tza].[dP].[Mono48].[Phe(4-F)].[dF]}$PEPTIDE1856,PEPTIDE1856,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1856{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono48/\">[Mono48]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1856,PEPTIDE1856,1:R1-6:R2$$$","HallKierAlpha":"-6.1","HeavyAtomCount":"64","HeavyAtomMolWt":"847.621","ID":"1856","Ipc":"1.01e+38","Kappa1":"13.71747174","Kappa2":"21.51830782","Kappa3":"13.21808721","LabuteASA":"450.2250181","MDCK":"","MaxAbsEStateIndex":"16.58125575","MaxAbsPartialCharge":"0.342489422","MaxEStateIndex":"16.58125575","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.529239868","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-6.817376562","MinPartialCharge":"-0.342489422","MolLogP":"4.4297","MolMR":"233.8568","MolWt":"902.053","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"340","Original_Name_in_Source_Literature":"Compd.22","PAMPA":"","PC1":"3.18833437","PC2":"4.014369865","PEOE_VSA1":"31.03907287","PEOE_VSA10":"47.54112486","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"18.15522366","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"68.89502601","PEOE_VSA7":"72.09722557","PEOE_VSA8":"83.26302532","PEOE_VSA9":"46.46330827","PSA":"","Permeability":"-5.12","RRCK":"-5.12","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O","SMR_VSA1":"116.1237644","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"5.414990469","SMR_VSA5":"101.6285379","SMR_VSA6":"19.49057905","SMR_VSA7":"123.1876748","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'Mono48', 'Phe(4-F)', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 2.0281, 1.1550999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"99.80691775","SlogP_VSA3":"54.25892271","SlogP_VSA4":"22.86665299","SlogP_VSA5":"136.9695862","SlogP_VSA6":"83.35172981","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1856","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"530.8704435","VSA_EState10":"-0.529239868","VSA_EState2":"96.92925596","VSA_EState3":"-11.56448039","VSA_EState4":"-18.07172429","VSA_EState5":"-33.50032728","VSA_EState6":"-59.35026936","VSA_EState7":"-46.56691436","VSA_EState8":"-35.38341055","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"3","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172783082"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.04e-16","BCUT2D_CHGLO":"-2.822466601","BCUT2D_LOGPHI":"3.57e-17","BCUT2D_LOGPLOW":"-2.889948561","BCUT2D_MRHI":"4.45e-16","BCUT2D_MRLOW":"-1.173903241","BCUT2D_MWHI":"10.00146963","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.233092648","BertzCT":"4825.23618","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"99.00267083","Chi0n":"91.24416215","Chi0v":"31.06065873","Chi1":"54.07550971","Chi1n":"46.37752078","Chi1v":"16.90516298","Chi2n":"10.91117947","Chi2v":"11.50200194","Chi3n":"6.523855017","Chi3v":"7.001840441","Chi4n":"4.062510881","Chi4v":"4.438434232","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"74.0","EState_VSA1":"329.7489544","EState_VSA10":"33.06253944","EState_VSA11":"37.5480532","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"50.71806658","ExactMolWt":"889.4372101","FpDensityMorgan1":"0.873015873","FpDensityMorgan2":"1.587301587","FpDensityMorgan3":"2.317460317","FractionCSP3":"0.553191489","H2O_3DPSA":"133.0","HELM":"PEPTIDE1857{[Ala(tBu)].[Tza].[dP].[Mono48].[Cha].[dF]}$PEPTIDE1857,PEPTIDE1857,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1857{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono48/\">[Mono48]</a>.<a href=\"/monomers/Cha/\">[Cha]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1857,PEPTIDE1857,1:R1-6:R2$$$","HallKierAlpha":"-5.25","HeavyAtomCount":"63","HeavyAtomMolWt":"828.623","ID":"1857","Ipc":"5.39e+41","Kappa1":"12.14488215","Kappa2":"21.89710469","Kappa3":"13.62194271","LabuteASA":"458.0210035","MDCK":"","MaxAbsEStateIndex":"16.71493512","MaxAbsPartialCharge":"0.342755604","MaxEStateIndex":"16.71493512","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.569467716","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-7.015080247","MinPartialCharge":"-0.342755604","MolLogP":"5.0183","MolMR":"234.9448","MolWt":"890.111","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"1","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"340","Original_Name_in_Source_Literature":"Compd.23","PAMPA":"","PC1":"2.367220491","PC2":"2.818047166","PEOE_VSA1":"31.03907287","PEOE_VSA10":"41.72390402","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"13.76480862","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"88.6748131","PEOE_VSA7":"66.71581925","PEOE_VSA8":"91.96844454","PEOE_VSA9":"40.98027405","PSA":"","Permeability":"-5.42","RRCK":"-5.42","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O","SMR_VSA1":"121.3286592","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"11.30894815","SMR_VSA5":"133.4931624","SMR_VSA6":"19.49057905","SMR_VSA7":"87.63732764","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'Mono48', 'Cha', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 2.0281, 1.7436999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"99.80691775","SlogP_VSA3":"47.88599781","SlogP_VSA4":"22.94338984","SlogP_VSA5":"179.238994","SlogP_VSA6":"59.18205498","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1857","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"580.7771467","VSA_EState10":"-0.569467716","VSA_EState2":"97.72855113","VSA_EState3":"-12.3557912","VSA_EState4":"-15.78860443","VSA_EState5":"-38.60835956","VSA_EState6":"-51.73840915","VSA_EState7":"-75.97724363","VSA_EState8":"-36.13448881","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.209769959"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.88e-17","BCUT2D_CHGLO":"-2.742082093","BCUT2D_LOGPHI":"7.08e-17","BCUT2D_LOGPLOW":"-2.889457759","BCUT2D_MRHI":"4.2e-16","BCUT2D_MRLOW":"-1.14471268","BCUT2D_MWHI":"9.997855785","BCUT2D_MWLOW":"-0.249289309","BalabanJ":"2.545139672","BertzCT":"4574.435393","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"96.00267083","Chi0n":"88.24416215","Chi0v":"30.06065873","Chi1":"52.32550971","Chi1n":"44.62752078","Chi1v":"16.15516298","Chi2n":"10.66117947","Chi2v":"11.25200194","Chi3n":"6.086355017","Chi3v":"6.564340441","Chi4n":"3.80921173","Chi4v":"4.185135082","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"70.0","EState_VSA1":"317.961039","EState_VSA10":"28.95026377","EState_VSA11":"37.5480532","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"52.08882513","ExactMolWt":"863.42156","FpDensityMorgan1":"0.868852459","FpDensityMorgan2":"1.508196721","FpDensityMorgan3":"2.163934426","FractionCSP3":"0.533333333","H2O_3DPSA":"140.0","HELM":"PEPTIDE1858{[Ala(tBu)].[Tza].[dP].[Mono48].[Ala(tBu)].[dF]}$PEPTIDE1858,PEPTIDE1858,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1858{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono48/\">[Mono48]</a>.<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1858,PEPTIDE1858,1:R1-6:R2$$$","HallKierAlpha":"-5.25","HeavyAtomCount":"61","HeavyAtomMolWt":"804.601","ID":"1858","Ipc":"5.58e+38","Kappa1":"11.85075125","Kappa2":"20.54219325","Kappa3":"13.88420407","LabuteASA":"443.4870094","MDCK":"","MaxAbsEStateIndex":"16.62088367","MaxAbsPartialCharge":"0.34274511","MaxEStateIndex":"16.62088367","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.559655902","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-6.960977356","MinPartialCharge":"-0.34274511","MolLogP":"4.4841","MolMR":"227.8248","MolWt":"864.073","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"1","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"330","Original_Name_in_Source_Literature":"Compd.24","PAMPA":"","PC1":"3.091667331","PC2":"3.002034147","PEOE_VSA1":"31.03907287","PEOE_VSA10":"41.72390402","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"13.76480862","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"77.36586495","PEOE_VSA7":"66.23685204","PEOE_VSA8":"89.22692742","PEOE_VSA9":"40.98027405","PSA":"","Permeability":"-5.08","RRCK":"-5.08","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)(C)C[C@@H]1NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O","SMR_VSA1":"118.5871421","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"10.82998094","SMR_VSA5":"122.1842143","SMR_VSA6":"19.49057905","SMR_VSA7":"87.63732764","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'Mono48', 'Ala(tBu)', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 2.0281, 1.2094999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"99.80691775","SlogP_VSA3":"47.88599781","SlogP_VSA4":"22.46442262","SlogP_VSA5":"165.1885288","SlogP_VSA6":"59.18205498","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1858","TPSA":"169.91","T_PAMPA":"","VSA_EState1":"557.1906594","VSA_EState10":"-0.559655902","VSA_EState2":"97.0729567","VSA_EState3":"-12.28265579","VSA_EState4":"-21.93265865","VSA_EState5":"-32.09850544","VSA_EState6":"-51.40791133","VSA_EState7":"-48.08874165","VSA_EState8":"-53.06015396","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233086178"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.49e-17","BCUT2D_CHGLO":"-2.737511899","BCUT2D_LOGPHI":"1.5e-16","BCUT2D_LOGPLOW":"-2.891263613","BCUT2D_MRHI":"0.654745285","BCUT2D_MRLOW":"-1.141607584","BCUT2D_MWHI":"10.51705857","BCUT2D_MWLOW":"-0.244322203","BalabanJ":"2.174097507","BertzCT":"4914.192635","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"96.67387923","Chi0n":"88.15241044","Chi0v":"31.96890702","Chi1":"53.70804297","Chi1n":"44.78576907","Chi1v":"17.31341127","Chi2n":"11.09236569","Chi2v":"11.68318816","Chi3n":"6.581252045","Chi3v":"7.059237469","Chi4n":"4.042583726","Chi4v":"4.418507077","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"77.0","EState_VSA1":"334.5109628","EState_VSA10":"31.69178088","EState_VSA11":"37.5480532","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.720841475","EState_VSA9":"46.60579091","ExactMolWt":"913.4008246","FpDensityMorgan1":"0.876923077","FpDensityMorgan2":"1.553846154","FpDensityMorgan3":"2.261538462","FractionCSP3":"0.4375","H2O_3DPSA":"155.0","HELM":"PEPTIDE1859{[Ala(tBu)].[Tza].[dP].[Mono48].[Ser(Bn)].[dF]}$PEPTIDE1859,PEPTIDE1859,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1859{<a href=\"/monomers/Ala(tBu)/\">[Ala(tBu)]</a>.<a href=\"/monomers/Tza/\">[Tza]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono48/\">[Mono48]</a>.<a href=\"/monomers/Ser(Bn)/\">[Ser(Bn)]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1859,PEPTIDE1859,1:R1-6:R2$$$","HallKierAlpha":"-6.07","HeavyAtomCount":"65","HeavyAtomMolWt":"856.633","ID":"1859","Ipc":"9.12e+38","Kappa1":"13.523073","Kappa2":"22.70761456","Kappa3":"14.20935979","LabuteASA":"461.7528815","MDCK":"","MaxAbsEStateIndex":"16.62384757","MaxAbsPartialCharge":"0.374080901","MaxEStateIndex":"16.62384757","MaxPartialCharge":"0.245737276","MinAbsEStateIndex":"0.538154542","MinAbsPartialCharge":"0.245737276","MinEStateIndex":"-6.845470292","MinPartialCharge":"-0.374080901","MolLogP":"4.2647","MolMR":"239.8508","MolWt":"914.089","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"Compd.25","PAMPA":"","PC1":"3.156785576","PC2":"4.278879403","PEOE_VSA1":"35.77593583","PEOE_VSA10":"41.72390402","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"13.76480862","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"87.02228214","PEOE_VSA7":"60.01238816","PEOE_VSA8":"74.14858331","PEOE_VSA9":"66.43507154","PSA":"","Permeability":"-5.21","RRCK":"-5.21","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O","SMR_VSA1":"120.5824879","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"5.414990469","SMR_VSA5":"101.8145982","SMR_VSA6":"26.0495643","SMR_VSA7":"123.4128727","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ala(tBu)', 'Tza', 'dP', 'Mono48', 'Ser(Bn)', 'dF']","Sequence_LogP":"[1.2094999999999996, 0.4724999999999997, 0.2794999999999998, 2.0281, 0.9900999999999996, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.99, 20.31, 20.31, 38.33, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"106.365903","SlogP_VSA3":"59.18184601","SlogP_VSA4":"17.04943215","SlogP_VSA5":"141.0818619","SlogP_VSA6":"89.39414852","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1859","TPSA":"179.14","T_PAMPA":"","VSA_EState1":"545.559569","VSA_EState10":"-0.538154542","VSA_EState2":"97.07944105","VSA_EState3":"-11.74506684","VSA_EState4":"-17.64466115","VSA_EState5":"-31.29430368","VSA_EState6":"-59.16748075","VSA_EState7":"-40.94601813","VSA_EState8":"-46.7199916","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.153786809"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
13
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.56e-17","BCUT2D_CHGLO":"-2.666548636","BCUT2D_LOGPHI":"2.72e-16","BCUT2D_LOGPLOW":"-2.874393034","BCUT2D_MRHI":"0.950505434","BCUT2D_MRLOW":"-1.036197173","BCUT2D_MWHI":"10.55044782","BCUT2D_MWLOW":"-0.243922004","BalabanJ":"1.972242829","BertzCT":"5281.471996","CHCl3_3DPSA":"139.0","Caco2":"","Chi0":"97.56063057","Chi0n":"89.9354468","Chi0v":"32.75194338","Chi1":"54.96016718","Chi1n":"45.97316311","Chi1v":"17.9480189","Chi2n":"11.21723199","Chi2v":"11.80805447","Chi3n":"7.030484363","Chi3v":"7.508469787","Chi4n":"4.320017561","Chi4v":"4.695940913","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"86.0","EState_VSA1":"351.5514986","EState_VSA10":"38.50449014","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.967957042","EState_VSA9":"41.12275669","ExactMolWt":"910.4200026","FpDensityMorgan1":"0.757575758","FpDensityMorgan2":"1.393939394","FpDensityMorgan3":"2.075757576","FractionCSP3":"0.37254902","H2O_3DPSA":"140.0","HELM":"PEPTIDE1860{[Me_Tza].[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[dF]}$PEPTIDE1860,PEPTIDE1860,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1860{<a href=\"/monomers/Me_Tza/\">[Me_Tza]</a>.<a href=\"/monomers/3Pal/\">[3Pal]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a href=\"/monomers/dF/\">[dF]</a>}$PEPTIDE1860,PEPTIDE1860,1:R1-6:R2$$$","HallKierAlpha":"-6.74","HeavyAtomCount":"66","HeavyAtomMolWt":"852.678","ID":"1860","Ipc":"1.7899999999999998e+41","Kappa1":"13.23909446","Kappa2":"23.44674225","Kappa3":"12.95910623","LabuteASA":"471.4120088","MDCK":"","MaxAbsEStateIndex":"16.90728662","MaxAbsPartialCharge":"0.342766384","MaxEStateIndex":"16.90728662","MaxPartialCharge":"0.245676691","MinAbsEStateIndex":"0.500135081","MinAbsPartialCharge":"0.245676691","MinEStateIndex":"-6.663188903","MinPartialCharge":"-0.342766384","MolLogP":"4.3363","MolMR":"251.7131","MolWt":"911.142","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"2","NumAromaticRings":"5","NumHAcceptors":"9","NumHDonors":"3","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"344","Original_Name_in_Source_Literature":"Compd.26","PAMPA":"","PC1":"5.164551879","PC2":"7.560260146","PEOE_VSA1":"30.62916925","PEOE_VSA10":"30.08946234","PEOE_VSA11":"4.235526235","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.75120163","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"96.67869932","PEOE_VSA7":"72.90669898","PEOE_VSA8":"93.80070682","PEOE_VSA9":"56.05861816","PSA":"","Permeability":"-5.57","RRCK":"-5.57","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1","SMR_VSA1":"108.3944699","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"40.59712629","SMR_VSA4":"0.0","SMR_VSA5":"93.81871136","SMR_VSA6":"26.46640595","SMR_VSA7":"153.8573477","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Tza', '3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'dF']","Sequence_LogP":"[0.8146999999999995, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.0159999999999998]","Sequence_TPSA":"[33.2, 41.99, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"116.6666329","SlogP_VSA3":"60.63184761","SlogP_VSA4":"0.0","SlogP_VSA5":"135.2040791","SlogP_VSA6":"125.9096138","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1860","TPSA":"174.01","T_PAMPA":"","VSA_EState1":"527.7437393","VSA_EState10":"-0.500135081","VSA_EState2":"99.80537349","VSA_EState3":"-8.966477958","VSA_EState4":"-13.5569664","VSA_EState5":"-25.36160151","VSA_EState6":"-65.08823737","VSA_EState7":"-60.86878384","VSA_EState8":"-24.29024397","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147741028"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
14
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.63e-17","BCUT2D_CHGLO":"-2.678218492","BCUT2D_LOGPHI":"9.2e-17","BCUT2D_LOGPLOW":"-2.866669051","BCUT2D_MRHI":"0.900396625","BCUT2D_MRLOW":"-1.036386173","BCUT2D_MWHI":"10.34479476","BCUT2D_MWLOW":"-0.245720314","BalabanJ":"2.019746573","BertzCT":"5392.875426","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"100.0606306","Chi0n":"92.4354468","Chi0v":"33.25194338","Chi1":"56.17149204","Chi1n":"47.24955631","Chi1v":"18.1716257","Chi2n":"11.44083879","Chi2v":"12.03166126","Chi3n":"7.243833008","Chi3v":"7.721818432","Chi4n":"4.448741034","Chi4v":"4.824664385","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"83.0","EState_VSA1":"358.1174218","EState_VSA10":"42.57568229","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.967957042","EState_VSA9":"39.75199813","ExactMolWt":"924.4356526","FpDensityMorgan1":"0.746268657","FpDensityMorgan2":"1.402985075","FpDensityMorgan3":"2.074626866","FractionCSP3":"0.384615385","H2O_3DPSA":"112.0","HELM":"PEPTIDE1861{[Me_Tza].[3Pal].[dP].[PhPr_Gly].[Nva(Ph)].[Me_dF]}$PEPTIDE1861,PEPTIDE1861,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1861{<a href=\"/monomers/Me_Tza/\">[Me_Tza]</a>.<a href=\"/monomers/3Pal/\">[3Pal]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/PhPr_Gly/\">[PhPr_Gly]</a>.<a href=\"/monomers/Nva(Ph)/\">[Nva(Ph)]</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>}$PEPTIDE1861,PEPTIDE1861,1:R1-6:R2$$$","HallKierAlpha":"-6.74","HeavyAtomCount":"67","HeavyAtomMolWt":"864.689","ID":"1861","Ipc":"3.6099999999999994e+41","Kappa1":"13.27458191","Kappa2":"23.63065214","Kappa3":"12.99856923","LabuteASA":"480.7388068","MDCK":"","MaxAbsEStateIndex":"17.22395328","MaxAbsPartialCharge":"0.342758342","MaxEStateIndex":"17.22395328","MaxPartialCharge":"0.245676691","MinAbsEStateIndex":"0.541147478","MinAbsPartialCharge":"0.245676691","MinEStateIndex":"-6.878813903","MinPartialCharge":"-0.342758342","MolLogP":"4.6785","MolMR":"256.3404","MolWt":"925.169","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"2","NumAromaticRings":"5","NumHAcceptors":"9","NumHDonors":"2","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"350","Original_Name_in_Source_Literature":"Compd.27","PAMPA":"","PC1":"4.900277069","PC2":"7.659932492","PEOE_VSA1":"30.21926563","PEOE_VSA10":"30.08946234","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.75120163","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"96.67869932","PEOE_VSA7":"72.90669898","PEOE_VSA8":"104.8888094","PEOE_VSA9":"56.05861816","PSA":"","Permeability":"-5.4","RRCK":"-5.4","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1","SMR_VSA1":"111.0949035","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"40.18722267","SMR_VSA4":"0.0","SMR_VSA5":"93.81871136","SMR_VSA6":"33.44223285","SMR_VSA7":"153.8573477","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Tza', '3Pal', 'dP', 'PhPr_Gly', 'Nva(Ph)', 'Me_dF']","Sequence_LogP":"[0.8146999999999995, 0.4109999999999996, 0.2794999999999998, 1.7498999999999998, 1.7961999999999996, 1.3581999999999996]","Sequence_TPSA":"[33.2, 41.99, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"128.5423695","SlogP_VSA3":"60.63184761","SlogP_VSA4":"0.0","SlogP_VSA5":"139.3163547","SlogP_VSA6":"125.9096138","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Boehm","Structurally_Unique_ID":"1861","TPSA":"165.22","T_PAMPA":"","VSA_EState1":"548.2673226","VSA_EState10":"-0.541147478","VSA_EState2":"98.39782077","VSA_EState3":"-6.780063251","VSA_EState4":"-13.93119752","VSA_EState5":"-26.01404253","VSA_EState6":"-66.69034842","VSA_EState7":"-61.87502033","VSA_EState8":"-30.66665713","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.162281167"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Boehm.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Price.csv.jsonl ADDED
@@ -0,0 +1,2 @@
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"69.0","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"165.0","HELM":"PEPTIDE1862{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE1862,PEPTIDE1862,1:R1-11:R2$$$","HELM_URL":"PEPTIDE1862{<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/V/\">V</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meV/\">[meV]</a>.<a href=\"/monomers/Me_Bmt(E)/\">[Me_Bmt(E)]</a>}$PEPTIDE1862,PEPTIDE1862,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"1862","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"Cyclosporine A","PAMPA":"","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.25","RRCK":"-5.25","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA'], ['RRCK'], ['PAMPA'], ['PAMPA', 'RRCK'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1, 22, 932, 981, 1822, 2356, 7188, 7353]","Same_Peptides_Permeability":"[['-6.60'], ['-5.96'], ['-5.01'], ['-5.96'], ['-6.20'], ['-6.15', '-5.87'], ['-5.71', '-5.58'], ['-5.72']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Ahlbach', '2015_Bockus_1', '2016_Hickey', '2018_Naylor', '2021_Lee', '2022_Lee']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Price","Structurally_Unique_ID":"1","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"119.0","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147924715"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Price.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.34e-16","BCUT2D_CHGLO":"-2.736058299","BCUT2D_LOGPHI":"-3.31e-16","BCUT2D_LOGPLOW":"-2.881208872","BCUT2D_MRHI":"-2.15e-16","BCUT2D_MRLOW":"-1.136046948","BCUT2D_MWHI":"1.8e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"7.901845071","BertzCT":"5643.369611","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.5470054","Chi0n":"128.5546189","Chi0v":"34.55461886","Chi1":"70.4217906","Chi1n":"63.64387258","Chi1v":"16.85501819","Chi2n":"11.635465","Chi2v":"11.635465","Chi3n":"6.786220299","Chi3v":"6.786220299","Chi4n":"3.895206958","Chi4v":"3.895206958","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"61.0","EState_VSA1":"382.2301148","EState_VSA10":"34.39221447","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"94.6234239","ExactMolWt":"1018.715439","FpDensityMorgan1":"0.513888889","FpDensityMorgan2":"0.986111111","FpDensityMorgan3":"1.472222222","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE1863{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV]}$PEPTIDE1863,PEPTIDE1863,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1863{<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/V/\">V</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meV/\">[meV]</a>}$PEPTIDE1863,PEPTIDE1863,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"924.632","ID":"1863","Ipc":"1.1799999999999999e+60","Kappa1":"11.14871515","Kappa2":"28.81275613","Kappa3":"18.02057337","LabuteASA":"563.018593","MDCK":"","MaxAbsEStateIndex":"17.36291944","MaxAbsPartialCharge":"0.342808068","MaxEStateIndex":"17.36291944","MaxPartialCharge":"0.245337648","MinAbsEStateIndex":"2.963289728","MinAbsPartialCharge":"0.245337648","MinEStateIndex":"-7.99229709","MinPartialCharge":"-0.342808068","MolLogP":"2.4788","MolMR":"277.2848","MolWt":"1019.384","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"412","Original_Name_in_Source_Literature":"Compound.2","PAMPA":"","PC1":"-2.889230581","PC2":"-1.242333407","PEOE_VSA1":"50.6387118","PEOE_VSA10":"54.16103222","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"89.07459752","PEOE_VSA7":"80.93215485","PEOE_VSA8":"150.1448873","PEOE_VSA9":"21.5752038","PSA":"","Permeability":"-5.27","RRCK":"-5.27","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"188.8040385","SMR_VSA6":"48.35182109","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.984109","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"258.0112763","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Price","Structurally_Unique_ID":"1863","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"827.4864172","VSA_EState10":"0.0","VSA_EState2":"148.4309398","VSA_EState3":"-12.46641685","VSA_EState4":"0.0","VSA_EState5":"-91.67868285","VSA_EState6":"-67.90590946","VSA_EState7":"-35.58742353","VSA_EState8":"-139.1122576","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"77.0","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"10","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.236011908"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2017_Price.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Pye.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Buckton.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_CHUGAI.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Garc_a-Pindado.csv.jsonl ADDED
@@ -0,0 +1,4 @@
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.77e-17","BCUT2D_CHGLO":"-2.677669111","BCUT2D_LOGPHI":"6.21e-17","BCUT2D_LOGPLOW":"-2.870066627","BCUT2D_MRHI":"3.28e-16","BCUT2D_MRLOW":"-1.08698572","BCUT2D_MWHI":"10.099531","BCUT2D_MWLOW":"-0.189731558","BalabanJ":"2.117192376","BertzCT":"4307.297757","CHCl3_3DPSA":"220.0","Caco2":"","Chi0":"82.32050808","Chi0n":"76.56616381","Chi0v":"25.56616381","Chi1":"45.84721708","Chi1n":"38.79407224","Chi1v":"13.82193629","Chi2n":"9.281257991","Chi2v":"9.281257991","Chi3n":"6.121417465","Chi3v":"6.121417465","Chi4n":"3.928357216","Chi4v":"3.928357216","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"283.9956856","EState_VSA10":"23.46722954","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"46.85229204","ExactMolWt":"725.4013157","FpDensityMorgan1":"0.716981132","FpDensityMorgan2":"1.20754717","FpDensityMorgan3":"1.79245283","FractionCSP3":"0.461538462","H2O_3DPSA":"212.0","HELM":"PEPTIDE2278{K.W.K.W.[dP]}$PEPTIDE2278,PEPTIDE2278,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2278{<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2278,PEPTIDE2278,1:R1-5:R2$$$","HallKierAlpha":"-5.21","HeavyAtomCount":"53","HeavyAtomMolWt":"674.487","ID":"2278","Ipc":"5.79e+30","Kappa1":"9.712523822","Kappa2":"17.53909845","Kappa3":"8.884099992","LabuteASA":"380.3328897","MDCK":"","MaxAbsEStateIndex":"16.36992249","MaxAbsPartialCharge":"0.360888473","MaxEStateIndex":"16.36992249","MaxPartialCharge":"0.245676964","MinAbsEStateIndex":"0.554977446","MinAbsPartialCharge":"0.245676964","MinEStateIndex":"-6.455615917","MinPartialCharge":"-0.360888473","MolLogP":"1.6362","MolMR":"202.274","MolWt":"725.895","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"2","NumAromaticRings":"4","NumHAcceptors":"7","NumHDonors":"8","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"282","Original_Name_in_Source_Literature":"cyclo(KWKWp)","PAMPA":"-5.57","PC1":"5.00028179","PC2":"8.147528543","PEOE_VSA1":"47.53260364","PEOE_VSA10":"35.73683066","PEOE_VSA11":"8.47105247","PEOE_VSA12":"29.53589865","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"23.97268592","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"36.25451225","PEOE_VSA7":"87.18885898","PEOE_VSA8":"89.03407223","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O","SMR_VSA1":"94.29220751","SMR_VSA10":"51.34174851","SMR_VSA2":"0.0","SMR_VSA3":"36.09316968","SMR_VSA4":"11.43943395","SMR_VSA5":"93.81871136","SMR_VSA6":"19.49057905","SMR_VSA7":"71.81204307","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['K', 'W', 'K', 'W', 'dP']","Sequence_LogP":"[0.1629999999999996, 1.4972999999999994, 0.1629999999999996, 1.4972999999999994, 0.2794999999999998]","Sequence_TPSA":"[41.13, 44.89, 41.13, 44.89, 20.31]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"93.96985631","SlogP_VSA3":"36.71853572","SlogP_VSA4":"0.0","SlogP_VSA5":"118.311403","SlogP_VSA6":"60.68514008","SlogP_VSA7":"14.11842078","SlogP_VSA8":"21.80584986","SlogP_VSA9":"0","Source":"2018_García-Pindado","Structurally_Unique_ID":"2278","TPSA":"220.33","T_PAMPA":"5.3","VSA_EState1":"451.1288248","VSA_EState10":"0.0","VSA_EState2":"77.73837942","VSA_EState3":"-12.56159604","VSA_EState4":"-10.67150113","VSA_EState5":"-20.12926199","VSA_EState6":"-44.0316977","VSA_EState7":"-60.72817737","VSA_EState8":"-15.24496998","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"2","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"5","fr_C_O_noCOO":"5","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"6","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"2","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"2","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.10086835"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_García-Pindado.csv"}
2
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.15e-16","BCUT2D_CHGLO":"-2.677664825","BCUT2D_LOGPHI":"1e-16","BCUT2D_LOGPLOW":"-2.870065544","BCUT2D_MRHI":"0.922473451","BCUT2D_MRLOW":"-1.086985676","BCUT2D_MWHI":"10.40107636","BCUT2D_MWLOW":"-0.189731558","BalabanJ":"2.117192376","BertzCT":"4319.470667","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"82.32050808","Chi0n":"75.32209276","Chi0v":"29.49408584","Chi1":"45.84721708","Chi1n":"38.17203672","Chi1v":"15.7858973","Chi2n":"9.659222464","Chi2v":"11.245219","Chi3n":"6.310399702","Chi3v":"7.103397971","Chi4n":"4.070093893","Chi4v":"4.664842596","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"280.8562872","EState_VSA10":"23.46722954","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"31.8598878","EState_VSA9":"44.11077493","ExactMolWt":"881.2223399","FpDensityMorgan1":"0.745454545","FpDensityMorgan2":"1.236363636","FpDensityMorgan3":"1.8","FractionCSP3":"0.461538462","H2O_3DPSA":"207.0","HELM":"PEPTIDE2279{K.[Trp(5-Br)].K.[Trp(5-Br)].[dP]}$PEPTIDE2279,PEPTIDE2279,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2279{<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/Trp(5-Br)/\">[Trp(5-Br)]</a>.<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/Trp(5-Br)/\">[Trp(5-Br)]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2279,PEPTIDE2279,1:R1-5:R2$$$","HallKierAlpha":"-4.25","HeavyAtomCount":"55","HeavyAtomMolWt":"834.295","ID":"2279","Ipc":"5.489999999999999e+30","Kappa1":"11.44759229","Kappa2":"18.59006643","Kappa3":"9.770241062","LabuteASA":"405.2580439","MDCK":"","MaxAbsEStateIndex":"16.40770027","MaxAbsPartialCharge":"0.360887412","MaxEStateIndex":"16.40770027","MaxPartialCharge":"0.245676964","MinAbsEStateIndex":"0.484691979","MinAbsPartialCharge":"0.245676964","MinEStateIndex":"-6.410615917","MinPartialCharge":"-0.360887412","MolLogP":"3.1612","MolMR":"217.674","MolWt":"883.687","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"2","NumAromaticRings":"4","NumHAcceptors":"7","NumHDonors":"8","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"294","Original_Name_in_Source_Literature":"Monocyclic 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'Trp(5-Br)', 'dP']","Sequence_LogP":"[0.1629999999999996, 2.2598, 0.1629999999999996, 2.2598, 0.2794999999999998]","Sequence_TPSA":"[41.13, 44.89, 41.13, 44.89, 20.31]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"31.8598878","SlogP_VSA2":"93.96985631","SlogP_VSA3":"36.71853572","SlogP_VSA4":"0.0","SlogP_VSA5":"115.5698859","SlogP_VSA6":"57.5457417","SlogP_VSA7":"14.11842078","SlogP_VSA8":"21.80584986","SlogP_VSA9":"0","Source":"2018_García-Pindado","Structurally_Unique_ID":"2279","TPSA":"220.33","T_PAMPA":"8.9","VSA_EState1":"434.4538904","VSA_EState10":"5.304086536","VSA_EState2":"78.0966405","VSA_EState3":"-12.08475796","VSA_EState4":"-10.23898575","VSA_EState5":"-19.91199467","VSA_EState6":"-39.24253257","VSA_EState7":"-60.20610078","VSA_EState8":"-15.17024573","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"2","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"5","fr_C_O_noCOO":"5","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"6","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"2","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.099354167"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_García-Pindado.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.1e-16","BCUT2D_CHGLO":"-2.677667814","BCUT2D_LOGPHI":"1.95e-16","BCUT2D_LOGPLOW":"-2.870066343","BCUT2D_MRHI":"0.922473788","BCUT2D_MRLOW":"-1.086985682","BCUT2D_MWHI":"10.4004741","BCUT2D_MWLOW":"-0.189731558","BalabanJ":"2.117192376","BertzCT":"4319.470667","CHCl3_3DPSA":"211.0","Caco2":"","Chi0":"82.32050808","Chi0n":"75.32209276","Chi0v":"29.49408584","Chi1":"45.84721708","Chi1n":"38.17203672","Chi1v":"15.7858973","Chi2n":"9.659222464","Chi2v":"11.245219","Chi3n":"6.310399702","Chi3v":"7.103397971","Chi4n":"4.065106047","Chi4v":"4.638924985","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"280.8562872","EState_VSA10":"23.46722954","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"31.8598878","EState_VSA9":"44.11077493","ExactMolWt":"881.2223399","FpDensityMorgan1":"0.745454545","FpDensityMorgan2":"1.236363636","FpDensityMorgan3":"1.8","FractionCSP3":"0.461538462","H2O_3DPSA":"204.0","HELM":"PEPTIDE2280{K.[Trp(6-Br)].K.[Trp(6-Br)].[dP]}$PEPTIDE2280,PEPTIDE2280,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2280{<a 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'Trp(6-Br)', 'dP']","Sequence_LogP":"[0.1629999999999996, 2.2598, 0.1629999999999996, 2.2598, 0.2794999999999998]","Sequence_TPSA":"[41.13, 44.89, 41.13, 44.89, 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4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.19e-16","BCUT2D_CHGLO":"-2.677666806","BCUT2D_LOGPHI":"1.37e-16","BCUT2D_LOGPLOW":"-2.870066223","BCUT2D_MRHI":"0.922473642","BCUT2D_MRLOW":"-1.086985675","BCUT2D_MWHI":"10.39862708","BCUT2D_MWLOW":"-0.189731558","BalabanJ":"2.117192376","BertzCT":"4319.470667","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"82.32050808","Chi0n":"75.32209276","Chi0v":"29.49408584","Chi1":"45.84721708","Chi1n":"38.17203672","Chi1v":"15.7858973","Chi2n":"9.659222464","Chi2v":"11.245219","Chi3n":"6.394915127","Chi3v":"7.542553004","Chi4n":"4.112351606","Chi4v":"4.884420112","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"280.8562872","EState_VSA10":"23.46722954","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"31.8598878","EState_VSA9":"44.11077493","ExactMolWt":"881.2223399","FpDensityMorgan1":"0.745454545","FpDensityMorgan2":"1.236363636","FpDensityMorgan3":"1.8","FractionCSP3":"0.461538462","H2O_3DPSA":"211.0","HELM":"PEPTIDE2281{K.[Trp(7-Br)].K.[Trp(7-Br)].[dP]}$PEPTIDE2281,PEPTIDE2281,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2281{<a 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'Trp(7-Br)', 'dP']","Sequence_LogP":"[0.1629999999999996, 2.2598, 0.1629999999999996, 2.2598, 0.2794999999999998]","Sequence_TPSA":"[41.13, 44.89, 41.13, 44.89, 20.31]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"31.8598878","SlogP_VSA2":"93.96985631","SlogP_VSA3":"36.71853572","SlogP_VSA4":"0.0","SlogP_VSA5":"115.5698859","SlogP_VSA6":"57.5457417","SlogP_VSA7":"14.11842078","SlogP_VSA8":"21.80584986","SlogP_VSA9":"0","Source":"2018_García-Pindado","Structurally_Unique_ID":"2281","TPSA":"220.33","T_PAMPA":"2.6","VSA_EState1":"434.2428558","VSA_EState10":"5.41757482","VSA_EState2":"78.2528905","VSA_EState3":"-12.08475796","VSA_EState4":"-9.918985753","VSA_EState5":"-19.91199467","VSA_EState6":"-39.67623627","VSA_EState7":"-60.15110078","VSA_EState8":"-15.17024573","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"2","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"5","fr_C_O_noCOO":"5","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"6","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"2","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"2","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.099354167"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_García-Pindado.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Kaneda.csv.jsonl ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.763591859","BCUT2D_LOGPHI":"-1.97e-16","BCUT2D_LOGPLOW":"-2.85359853","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.14840288","BCUT2D_MWHI":"2.32e-16","BCUT2D_MWLOW":"-0.249287485","BalabanJ":"4.885779859","BertzCT":"4714.853408","CHCl3_3DPSA":"140.0","Caco2":"","Chi0":"109.1683257","Chi0n":"102.3185509","Chi0v":"29.31855088","Chi1":"57.48532819","Chi1n":"50.90905359","Chi1v":"14.60637811","Chi2n":"9.778242338","Chi2v":"9.778242338","Chi3n":"5.906578388","Chi3v":"5.906578388","Chi4n":"3.216340757","Chi4v":"3.216340757","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"314.2628521","EState_VSA10":"21.97322042","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.5825341","EState_VSA9":"78.23476232","ExactMolWt":"855.5357435","FpDensityMorgan1":"0.93442623","FpDensityMorgan2":"1.704918033","FpDensityMorgan3":"2.327868852","FractionCSP3":"0.673913043","H2O_3DPSA":"140.0","HELM":"PEPTIDE2282{[meA].[Mono67].[d(N->O)aIle].A.[Me_dF].[Sar].I}$PEPTIDE2282,PEPTIDE2282,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2282{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Mono67/\">[Mono67]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2282,PEPTIDE2282,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"61","HeavyAtomMolWt":"782.531","ID":"2282","Ipc":"2.93e+44","Kappa1":"10.10556039","Kappa2":"24.60127075","Kappa3":"14.67441202","LabuteASA":"465.6304878","MDCK":"","MaxAbsEStateIndex":"16.40448728","MaxAbsPartialCharge":"0.460180898","MaxEStateIndex":"16.40448728","MaxPartialCharge":"0.333684054","MinAbsEStateIndex":"1.870073473","MinAbsPartialCharge":"0.333684054","MinEStateIndex":"-7.401487828","MinPartialCharge":"-0.460180898","MolLogP":"4.0499","MolMR":"232.3952","MolWt":"856.115","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"3","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"342","Original_Name_in_Source_Literature":"compound.1a","PAMPA":"-4.47","PC1":"-0.030513737","PC2":"-4.380338897","PEOE_VSA1":"39.90189","PEOE_VSA10":"30.1515879","PEOE_VSA11":"8.903702184","PEOE_VSA12":"25.05991857","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"57.02581792","PEOE_VSA8":"120.0531461","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-4.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C","SMR_VSA1":"146.9210775","SMR_VSA10":"41.47450922","SMR_VSA2":"1.431199657","SMR_VSA3":"25.3193559","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"27.42434039","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'Mono67', 'd(N->O)aIle', 'A', 'Me_dF', 'Sar', 'I']","Sequence_LogP":"[0.1353999999999999, 2.9699000000000018, 1.2464, -0.2068000000000003, 1.3581999999999996, -0.2531000000000001, 0.8193999999999999]","Sequence_TPSA":"[20.31, 46.53, 26.3, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"132.4502106","SlogP_VSA3":"49.4084111","SlogP_VSA4":"23.57583074","SlogP_VSA5":"201.9000961","SlogP_VSA6":"41.83726981","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2282","TPSA":"191.96","T_PAMPA":"","VSA_EState1":"644.4367262","VSA_EState10":"0.0","VSA_EState2":"104.3093349","VSA_EState3":"-1.630818882","VSA_EState4":"-6.615637161","VSA_EState5":"-58.89343427","VSA_EState6":"-42.40665676","VSA_EState7":"-57.81995547","VSA_EState8":"-83.12955859","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.305680563"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.763591859","BCUT2D_LOGPHI":"-1.97e-16","BCUT2D_LOGPLOW":"-2.85359853","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.14840288","BCUT2D_MWHI":"2.32e-16","BCUT2D_MWLOW":"-0.249287485","BalabanJ":"4.885779859","BertzCT":"4714.853408","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"109.1683257","Chi0n":"102.3185509","Chi0v":"29.31855088","Chi1":"57.48532819","Chi1n":"50.90905359","Chi1v":"14.60637811","Chi2n":"9.778242338","Chi2v":"9.778242338","Chi3n":"5.906578388","Chi3v":"5.906578388","Chi4n":"3.216340757","Chi4v":"3.216340757","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"314.2628521","EState_VSA10":"21.97322042","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.5825341","EState_VSA9":"78.23476232","ExactMolWt":"855.5357435","FpDensityMorgan1":"0.93442623","FpDensityMorgan2":"1.704918033","FpDensityMorgan3":"2.327868852","FractionCSP3":"0.673913043","H2O_3DPSA":"137.0","HELM":"PEPTIDE2283{[meA].[Mono67].[d(N->O)aIle].[dA].[Me_dF].[Sar].I}$PEPTIDE2283,PEPTIDE2283,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2283{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Mono67/\">[Mono67]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2283,PEPTIDE2283,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"61","HeavyAtomMolWt":"782.531","ID":"2283","Ipc":"2.93e+44","Kappa1":"10.10556039","Kappa2":"24.60127075","Kappa3":"14.67441202","LabuteASA":"465.6304878","MDCK":"","MaxAbsEStateIndex":"16.40448728","MaxAbsPartialCharge":"0.460180898","MaxEStateIndex":"16.40448728","MaxPartialCharge":"0.333684054","MinAbsEStateIndex":"1.870073473","MinAbsPartialCharge":"0.333684054","MinEStateIndex":"-7.401487828","MinPartialCharge":"-0.460180898","MolLogP":"4.0499","MolMR":"232.3952","MolWt":"856.115","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"3","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"342","Original_Name_in_Source_Literature":"compound.1b","PAMPA":"-5.39","PC1":"-0.030513737","PC2":"-4.380338897","PEOE_VSA1":"39.90189","PEOE_VSA10":"30.1515879","PEOE_VSA11":"8.903702184","PEOE_VSA12":"25.05991857","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"57.02581792","PEOE_VSA8":"120.0531461","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C","SMR_VSA1":"146.9210775","SMR_VSA10":"41.47450922","SMR_VSA2":"1.431199657","SMR_VSA3":"25.3193559","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"27.42434039","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'Mono67', 'd(N->O)aIle', 'dA', 'Me_dF', 'Sar', 'I']","Sequence_LogP":"[0.1353999999999999, 2.9699000000000018, 1.2464, -0.2068000000000003, 1.3581999999999996, -0.2531000000000001, 0.8193999999999999]","Sequence_TPSA":"[20.31, 46.53, 26.3, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"132.4502106","SlogP_VSA3":"49.4084111","SlogP_VSA4":"23.57583074","SlogP_VSA5":"201.9000961","SlogP_VSA6":"41.83726981","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2283","TPSA":"191.96","T_PAMPA":"","VSA_EState1":"644.4367262","VSA_EState10":"0.0","VSA_EState2":"104.3093349","VSA_EState3":"-1.630818882","VSA_EState4":"-6.615637161","VSA_EState5":"-58.89343427","VSA_EState6":"-42.40665676","VSA_EState7":"-57.81995547","VSA_EState8":"-83.12955859","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.305680563"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.763591859","BCUT2D_LOGPHI":"-1.97e-16","BCUT2D_LOGPLOW":"-2.85359853","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.14840288","BCUT2D_MWHI":"2.32e-16","BCUT2D_MWLOW":"-0.249287485","BalabanJ":"4.885779859","BertzCT":"4714.853408","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"109.1683257","Chi0n":"102.3185509","Chi0v":"29.31855088","Chi1":"57.48532819","Chi1n":"50.90905359","Chi1v":"14.60637811","Chi2n":"9.778242338","Chi2v":"9.778242338","Chi3n":"5.906578388","Chi3v":"5.906578388","Chi4n":"3.216340757","Chi4v":"3.216340757","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"314.2628521","EState_VSA10":"21.97322042","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.5825341","EState_VSA9":"78.23476232","ExactMolWt":"855.5357435","FpDensityMorgan1":"0.93442623","FpDensityMorgan2":"1.704918033","FpDensityMorgan3":"2.327868852","FractionCSP3":"0.673913043","H2O_3DPSA":"147.0","HELM":"PEPTIDE2284{[Me_dA].[Mono67].[d(N->O)aIle].A.[Me_dF].[Sar].I}$PEPTIDE2284,PEPTIDE2284,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2284{<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/Mono67/\">[Mono67]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2284,PEPTIDE2284,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"61","HeavyAtomMolWt":"782.531","ID":"2284","Ipc":"2.93e+44","Kappa1":"10.10556039","Kappa2":"24.60127075","Kappa3":"14.67441202","LabuteASA":"465.6304878","MDCK":"","MaxAbsEStateIndex":"16.40448728","MaxAbsPartialCharge":"0.460180898","MaxEStateIndex":"16.40448728","MaxPartialCharge":"0.333684054","MinAbsEStateIndex":"1.870073473","MinAbsPartialCharge":"0.333684054","MinEStateIndex":"-7.401487828","MinPartialCharge":"-0.460180898","MolLogP":"4.0499","MolMR":"232.3952","MolWt":"856.115","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"3","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"342","Original_Name_in_Source_Literature":"compound.1e","PAMPA":"-4.87","PC1":"-0.030513737","PC2":"-4.380338897","PEOE_VSA1":"39.90189","PEOE_VSA10":"30.1515879","PEOE_VSA11":"8.903702184","PEOE_VSA12":"25.05991857","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"57.02581792","PEOE_VSA8":"120.0531461","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-4.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C","SMR_VSA1":"146.9210775","SMR_VSA10":"41.47450922","SMR_VSA2":"1.431199657","SMR_VSA3":"25.3193559","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"27.42434039","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'Mono67', 'd(N->O)aIle', 'A', 'Me_dF', 'Sar', 'I']","Sequence_LogP":"[0.1353999999999999, 2.9699000000000018, 1.2464, -0.2068000000000003, 1.3581999999999996, -0.2531000000000001, 0.8193999999999999]","Sequence_TPSA":"[20.31, 46.53, 26.3, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"132.4502106","SlogP_VSA3":"49.4084111","SlogP_VSA4":"23.57583074","SlogP_VSA5":"201.9000961","SlogP_VSA6":"41.83726981","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2284","TPSA":"191.96","T_PAMPA":"","VSA_EState1":"644.4367262","VSA_EState10":"0.0","VSA_EState2":"104.3093349","VSA_EState3":"-1.630818882","VSA_EState4":"-6.615637161","VSA_EState5":"-58.89343427","VSA_EState6":"-42.40665676","VSA_EState7":"-57.81995547","VSA_EState8":"-83.12955859","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.305680563"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.26e-16","BCUT2D_CHGLO":"-2.767440569","BCUT2D_LOGPHI":"-2.16e-16","BCUT2D_LOGPLOW":"-2.853632637","BCUT2D_MRHI":"-1.05e-16","BCUT2D_MRLOW":"-1.146876433","BCUT2D_MWHI":"4e-16","BCUT2D_MWLOW":"-0.249287488","BalabanJ":"4.967373614","BertzCT":"4824.325422","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"111.6683257","Chi0n":"104.8185509","Chi0v":"29.81855088","Chi1":"58.6317748","Chi1n":"52.20492945","Chi1v":"14.81050226","Chi2n":"9.88030441","Chi2v":"9.88030441","Chi3n":"6.008640461","Chi3v":"6.008640461","Chi4n":"3.292887311","Chi4v":"3.292887311","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"321.3008045","EState_VSA10":"26.08549609","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.21058886","EState_VSA9":"76.80356267","ExactMolWt":"869.5513936","FpDensityMorgan1":"0.919354839","FpDensityMorgan2":"1.693548387","FpDensityMorgan3":"2.322580645","FractionCSP3":"0.680851064","H2O_3DPSA":"143.0","HELM":"PEPTIDE2285{[meA].[Mono68].[d(N->O)aIle].A.[Me_dF].[Sar].I}$PEPTIDE2285,PEPTIDE2285,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2285{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Mono68/\">[Mono68]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2285,PEPTIDE2285,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"62","HeavyAtomMolWt":"794.542","ID":"2285","Ipc":"1.58e+45","Kappa1":"10.18651108","Kappa2":"25.35127365","Kappa3":"14.65758835","LabuteASA":"475.0380122","MDCK":"","MaxAbsEStateIndex":"16.47714568","MaxAbsPartialCharge":"0.460180728","MaxEStateIndex":"16.47714568","MaxPartialCharge":"0.333684055","MinAbsEStateIndex":"1.88337421","MinAbsPartialCharge":"0.333684055","MinEStateIndex":"-7.563987828","MinPartialCharge":"-0.460180728","MolLogP":"4.704","MolMR":"237.1854","MolWt":"870.142","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"2","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"compound.12","PAMPA":"-5.68","PC1":"-0.009981022","PC2":"-5.279736486","PEOE_VSA1":"39.52994476","PEOE_VSA10":"30.1515879","PEOE_VSA11":"8.903702184","PEOE_VSA12":"23.62871892","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"57.02581792","PEOE_VSA8":"127.0910986","PEOE_VSA9":"37.25053172","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](OC)[C@@H]1C","SMR_VSA1":"150.6614079","SMR_VSA10":"41.47450922","SMR_VSA2":"0.0","SMR_VSA3":"25.3193559","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"34.46229284","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'Mono68', 'd(N->O)aIle', 'A', 'Me_dF', 'Sar', 'I']","Sequence_LogP":"[0.1353999999999999, 3.6240000000000014, 1.2464, -0.2068000000000003, 1.3581999999999996, -0.2531000000000001, 0.8193999999999999]","Sequence_TPSA":"[20.31, 35.53, 26.3, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"132.9481552","SlogP_VSA3":"54.14527405","SlogP_VSA4":"23.57583074","SlogP_VSA5":"206.0123718","SlogP_VSA6":"41.83726981","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2285","TPSA":"180.96","T_PAMPA":"","VSA_EState1":"667.8953187","VSA_EState10":"0.0","VSA_EState2":"104.7600196","VSA_EState3":"-5.502448152","VSA_EState4":"-6.733440546","VSA_EState5":"-59.65782981","VSA_EState6":"-42.80444659","VSA_EState7":"-58.83690906","VSA_EState8":"-83.94981158","VSA_EState9":"-5.670452589","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"3","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.313146512"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.36e-16","BCUT2D_CHGLO":"-2.771711153","BCUT2D_LOGPHI":"-2.31e-16","BCUT2D_LOGPLOW":"-2.853140771","BCUT2D_MRHI":"-3.9e-17","BCUT2D_MRLOW":"-1.149964541","BCUT2D_MWHI":"7.27e-16","BCUT2D_MWLOW":"-0.249287486","BalabanJ":"4.957292791","BertzCT":"4824.325422","CHCl3_3DPSA":"132.0","Caco2":"","Chi0":"111.6683257","Chi0n":"104.8185509","Chi0v":"29.81855088","Chi1":"58.6317748","Chi1n":"52.20492945","Chi1v":"14.81050226","Chi2n":"9.88030441","Chi2v":"9.88030441","Chi3n":"6.008640461","Chi3v":"6.008640461","Chi4n":"3.292887311","Chi4v":"3.292887311","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"321.3008045","EState_VSA10":"23.34397898","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.21058886","EState_VSA9":"79.54507978","ExactMolWt":"869.5513936","FpDensityMorgan1":"0.935483871","FpDensityMorgan2":"1.725806452","FpDensityMorgan3":"2.35483871","FractionCSP3":"0.680851064","H2O_3DPSA":"129.0","HELM":"PEPTIDE2286{[meA].[Mono69].[d(N->O)aIle].A.[Me_dF].[Sar].I}$PEPTIDE2286,PEPTIDE2286,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2286{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Mono69/\">[Mono69]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2286,PEPTIDE2286,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"62","HeavyAtomMolWt":"794.542","ID":"2286","Ipc":"1.54e+46","Kappa1":"10.18651108","Kappa2":"25.35127365","Kappa3":"14.65758835","LabuteASA":"475.0380122","MDCK":"","MaxAbsEStateIndex":"16.49207693","MaxAbsPartialCharge":"0.460134391","MaxEStateIndex":"16.49207693","MaxPartialCharge":"0.333684788","MinAbsEStateIndex":"1.865459705","MinAbsPartialCharge":"0.333684788","MinEStateIndex":"-7.528727961","MinPartialCharge":"-0.460134391","MolLogP":"4.704","MolMR":"237.1854","MolWt":"870.142","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"2","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"compound.13","PAMPA":"-6.09","PC1":"-0.051600505","PC2":"-5.285817114","PEOE_VSA1":"39.52994476","PEOE_VSA10":"30.1515879","PEOE_VSA11":"8.903702184","PEOE_VSA12":"23.62871892","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"50.65289302","PEOE_VSA8":"133.4640235","PEOE_VSA9":"37.25053172","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@@H]1C/C=C(\\C)C(=O)O[C@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1","SMR_VSA1":"150.6614079","SMR_VSA10":"41.47450922","SMR_VSA2":"0.0","SMR_VSA3":"25.3193559","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"34.46229284","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'Mono69', 'd(N->O)aIle', 'A', 'Me_dF', 'Sar', 'I']","Sequence_LogP":"[0.1353999999999999, 3.6240000000000014, 1.2464, -0.2068000000000003, 1.3581999999999996, -0.2531000000000001, 0.8193999999999999]","Sequence_TPSA":"[20.31, 35.53, 26.3, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"132.9481552","SlogP_VSA3":"54.14527405","SlogP_VSA4":"23.57583074","SlogP_VSA5":"206.0123718","SlogP_VSA6":"41.83726981","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2286","TPSA":"180.96","T_PAMPA":"","VSA_EState1":"666.9600309","VSA_EState10":"0.0","VSA_EState2":"104.9624069","VSA_EState3":"-5.489987413","VSA_EState4":"-6.83481672","VSA_EState5":"-59.39373987","VSA_EState6":"-42.78933217","VSA_EState7":"-58.67058984","VSA_EState8":"-83.61527637","VSA_EState9":"-5.628695468","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"3","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.279745211"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.87e-16","BCUT2D_CHGLO":"-2.763579862","BCUT2D_LOGPHI":"-1.93e-16","BCUT2D_LOGPLOW":"-2.859465708","BCUT2D_MRHI":"-5.69e-17","BCUT2D_MRLOW":"-1.148396093","BCUT2D_MWHI":"4.01e-16","BCUT2D_MWLOW":"-0.249287481","BalabanJ":"4.787378863","BertzCT":"4605.725161","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"106.6683257","Chi0n":"99.81855088","Chi0v":"28.81855088","Chi1":"56.27400333","Chi1n":"49.63266039","Chi1v":"14.38277132","Chi2n":"9.55463554","Chi2v":"9.55463554","Chi3n":"5.749131443","Chi3v":"5.749131443","Chi4n":"3.115568134","Chi4v":"3.115568134","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"307.6969288","EState_VSA10":"20.56137834","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.5825341","EState_VSA9":"76.94617081","ExactMolWt":"841.5200935","FpDensityMorgan1":"0.95","FpDensityMorgan2":"1.716666667","FpDensityMorgan3":"2.35","FractionCSP3":"0.666666667","H2O_3DPSA":"159.0","HELM":"PEPTIDE2287{[meA].[Mono67].[d(N->O)aIle].A.[Me_dF].G.I}$PEPTIDE2287,PEPTIDE2287,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2287{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Mono67/\">[Mono67]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2287,PEPTIDE2287,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"60","HeavyAtomMolWt":"770.52","ID":"2287","Ipc":"1.02e+43","Kappa1":"10.02614674","Kappa2":"24.46278501","Kappa3":"14.44370205","LabuteASA":"456.3036899","MDCK":"","MaxAbsEStateIndex":"16.27181945","MaxAbsPartialCharge":"0.460180898","MaxEStateIndex":"16.27181945","MaxPartialCharge":"0.333684054","MinAbsEStateIndex":"1.81636977","MinAbsPartialCharge":"0.333684054","MinEStateIndex":"-7.360961447","MinPartialCharge":"-0.460180898","MolLogP":"3.7077","MolMR":"227.7679","MolWt":"842.088","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"336","Original_Name_in_Source_Literature":"compound.15","PAMPA":"-4.91","PC1":"0.032296857","PC2":"-4.498361643","PEOE_VSA1":"40.31179362","PEOE_VSA10":"30.1515879","PEOE_VSA11":"10.31554426","PEOE_VSA12":"25.05991857","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"57.02581792","PEOE_VSA8":"108.9650435","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-4.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C","SMR_VSA1":"144.2206439","SMR_VSA10":"41.47450922","SMR_VSA2":"1.431199657","SMR_VSA3":"25.72925952","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"20.44851348","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'Mono67', 'd(N->O)aIle', 'A', 'Me_dF', 'G', 'I']","Sequence_LogP":"[0.1353999999999999, 2.9699000000000018, 1.2464, -0.2068000000000003, 1.3581999999999996, -0.5953000000000002, 0.8193999999999999]","Sequence_TPSA":"[20.31, 46.53, 26.3, 29.1, 20.31, 29.1, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"120.574474","SlogP_VSA3":"49.4084111","SlogP_VSA4":"23.57583074","SlogP_VSA5":"197.7878204","SlogP_VSA6":"41.83726981","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2287","TPSA":"200.75","T_PAMPA":"","VSA_EState1":"624.8095814","VSA_EState10":"0.0","VSA_EState2":"105.7207188","VSA_EState3":"-3.980293458","VSA_EState4":"-6.486891136","VSA_EState5":"-57.9910622","VSA_EState6":"-41.5319719","VSA_EState7":"-57.32434038","VSA_EState8":"-76.21574106","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.265973309"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.88e-16","BCUT2D_CHGLO":"-2.763590675","BCUT2D_LOGPHI":"-1.57e-16","BCUT2D_LOGPLOW":"-2.859110172","BCUT2D_MRHI":"-9.11e-17","BCUT2D_MRLOW":"-1.148397541","BCUT2D_MWHI":"5.75e-16","BCUT2D_MWLOW":"-0.249287482","BalabanJ":"4.791365348","BertzCT":"4605.725161","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"106.6683257","Chi0n":"99.81855088","Chi0v":"28.81855088","Chi1":"56.27400333","Chi1n":"49.63266039","Chi1v":"14.38277132","Chi2n":"9.55463554","Chi2v":"9.55463554","Chi3n":"5.693229743","Chi3v":"5.693229743","Chi4n":"3.087617284","Chi4v":"3.087617284","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"307.6969288","EState_VSA10":"19.19061979","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"14.5825341","EState_VSA9":"78.31692937","ExactMolWt":"841.5200935","FpDensityMorgan1":"0.95","FpDensityMorgan2":"1.733333333","FpDensityMorgan3":"2.366666667","FractionCSP3":"0.666666667","H2O_3DPSA":"162.0","HELM":"PEPTIDE2288{[meA].[Mono67].[d(N->O)aIle].A.[dF].[Sar].I}$PEPTIDE2288,PEPTIDE2288,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2288{<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Mono67/\">[Mono67]</a>.<a href=\"/monomers/d(N->O)aIle/\">[d(N->O)aIle]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/I/\">I</a>}$PEPTIDE2288,PEPTIDE2288,1:R1-7:R2$$$","HallKierAlpha":"-4.79","HeavyAtomCount":"60","HeavyAtomMolWt":"770.52","ID":"2288","Ipc":"3.61e+43","Kappa1":"10.02614674","Kappa2":"24.46278501","Kappa3":"14.73634383","LabuteASA":"456.3036899","MDCK":"","MaxAbsEStateIndex":"16.33182887","MaxAbsPartialCharge":"0.460180898","MaxEStateIndex":"16.33182887","MaxPartialCharge":"0.333684054","MinAbsEStateIndex":"1.805210433","MinAbsPartialCharge":"0.333684054","MinEStateIndex":"-7.374209182","MinPartialCharge":"-0.460180898","MolLogP":"3.7077","MolMR":"227.7679","MolWt":"842.088","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"336","Original_Name_in_Source_Literature":"compound.16","PAMPA":"-5.42","PC1":"0.028941185","PC2":"-4.507909887","PEOE_VSA1":"40.31179362","PEOE_VSA10":"30.1515879","PEOE_VSA11":"10.31554426","PEOE_VSA12":"25.05991857","PEOE_VSA13":"5.907179729","PEOE_VSA14":"11.93861058","PEOE_VSA2":"23.97268592","PEOE_VSA3":"9.589074368","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.97325991","PEOE_VSA7":"57.02581792","PEOE_VSA8":"108.9650435","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C","SMR_VSA1":"144.2206439","SMR_VSA10":"41.47450922","SMR_VSA2":"1.431199657","SMR_VSA3":"25.72925952","SMR_VSA4":"23.57583074","SMR_VSA5":"149.0680945","SMR_VSA6":"20.44851348","SMR_VSA7":"47.40072131","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'Mono67', 'd(N->O)aIle', 'A', 'dF', 'Sar', 'I']","Sequence_LogP":"[0.1353999999999999, 2.9699000000000018, 1.2464, -0.2068000000000003, 1.0159999999999998, -0.2531000000000001, 0.8193999999999999]","Sequence_TPSA":"[20.31, 46.53, 26.3, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"120.574474","SlogP_VSA3":"49.4084111","SlogP_VSA4":"23.57583074","SlogP_VSA5":"197.7878204","SlogP_VSA6":"41.83726981","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Kaneda","Structurally_Unique_ID":"2288","TPSA":"200.75","T_PAMPA":"","VSA_EState1":"624.6227113","VSA_EState10":"0.0","VSA_EState2":"105.6811915","VSA_EState3":"-3.95481714","VSA_EState4":"-6.442714755","VSA_EState5":"-58.0212456","VSA_EState6":"-41.33525888","VSA_EState7":"-57.24739342","VSA_EState8":"-76.30247305","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"2","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"2","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.265973309"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Kaneda.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Lee.csv.jsonl ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"4.12e-17","BCUT2D_CHGLO":"-2.672530922","BCUT2D_LOGPHI":"1.71e-16","BCUT2D_LOGPLOW":"-2.879500941","BCUT2D_MRHI":"4.21e-16","BCUT2D_MRLOW":"-1.086949095","BCUT2D_MWHI":"10.40529954","BCUT2D_MWLOW":"-0.18972768","BalabanJ":"3.207556987","BertzCT":"3118.332352","CHCl3_3DPSA":"261.0","Caco2":"","Chi0":"69.34797029","Chi0n":"62.89648149","Chi0v":"21.89648149","Chi1":"38.57387359","Chi1n":"31.15769368","Chi1v":"11.31627473","Chi2n":"7.300955986","Chi2v":"7.300955986","Chi3n":"4.289802523","Chi3v":"4.289802523","Chi4n":"2.53625937","Chi4v":"2.53625937","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"226.072619","EState_VSA10":"19.18438426","EState_VSA11":"19.17814874","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"47.09642481","ExactMolWt":"639.3016613","FpDensityMorgan1":"0.782608696","FpDensityMorgan2":"1.326086957","FpDensityMorgan3":"1.934782609","FractionCSP3":"0.419354839","H2O_3DPSA":"263.0","HELM":"PEPTIDE2289{K.N.S.Y.F}$PEPTIDE2289,PEPTIDE2289,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2289{<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/N/\">N</a>.<a href=\"/monomers/S/\">S</a>.<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE2289,PEPTIDE2289,1:R1-5:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"46","HeavyAtomMolWt":"598.382","ID":"2289","Ipc":"1.93e+18","Kappa1":"9.287648976","Kappa2":"17.46292235","Kappa3":"10.85245693","LabuteASA":"323.7028995","MDCK":"","MaxAbsEStateIndex":"15.61625986","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"15.61625986","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.413880455","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.224295312","MinPartialCharge":"-0.507966645","MolLogP":"-2.3883","MolMR":"165.4129","MolWt":"639.71","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"11","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"248","Original_Name_in_Source_Literature":"LB51","PAMPA":"-5.52","PC1":"4.739009334","PC2":"3.730096843","PEOE_VSA1":"48.2061171","PEOE_VSA10":"38.66265833","PEOE_VSA11":"9.882894548","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"48.82737479","PEOE_VSA8":"31.93646959","PEOE_VSA9":"34.86404704","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O","SMR_VSA1":"92.81417488","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"26.54906677","SMR_VSA4":"11.43943395","SMR_VSA5":"68.32701175","SMR_VSA6":"13.05584493","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'Caco2']]","Same_Peptides_ID":"[1891]","Same_Peptides_Permeability":"[['-5.53', '-5.49']]","Same_Peptides_Source":"['2018_Buckton']","Sequence":"['K', 'N', 'S', 'Y', 'F']","Sequence_LogP":"[0.1629999999999996, -1.3512999999999995, -1.2344000000000002, 0.7215999999999996, 1.0159999999999998]","Sequence_TPSA":"[41.13, 72.19, 49.33, 49.33, 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2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.23e-17","BCUT2D_CHGLO":"-2.681057122","BCUT2D_LOGPHI":"1.76e-16","BCUT2D_LOGPLOW":"-2.876145583","BCUT2D_MRHI":"3.18e-16","BCUT2D_MRLOW":"-1.086997666","BCUT2D_MWHI":"10.28862083","BCUT2D_MWLOW":"-0.243766674","BalabanJ":"3.301342635","BertzCT":"3222.138953","CHCl3_3DPSA":"240.0","Caco2":"","Chi0":"71.84797029","Chi0n":"65.39648149","Chi0v":"22.39648149","Chi1":"39.78519845","Chi1n":"32.43408688","Chi1v":"11.53988153","Chi2n":"7.524562784","Chi2v":"7.524562784","Chi3n":"4.503151168","Chi3v":"4.503151168","Chi4n":"2.664982843","Chi4v":"2.664982843","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"232.6385422","EState_VSA10":"15.76060563","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"48.42609985","ExactMolWt":"653.3173113","FpDensityMorgan1":"0.914893617","FpDensityMorgan2":"1.531914894","FpDensityMorgan3":"2.127659574","FractionCSP3":"0.4375","H2O_3DPSA":"243.0","HELM":"PEPTIDE2290{K.[meN].S.Y.F}$PEPTIDE2290,PEPTIDE2290,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2290{<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/meN/\">[meN]</a>.<a href=\"/monomers/S/\">S</a>.<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE2290,PEPTIDE2290,1:R1-5:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"47","HeavyAtomMolWt":"610.393","ID":"2290","Ipc":"1.32e+22","Kappa1":"9.318532747","Kappa2":"17.61500187","Kappa3":"10.78591629","LabuteASA":"333.0296974","MDCK":"","MaxAbsEStateIndex":"15.78654047","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"15.78654047","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.457584158","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.439920312","MinPartialCharge":"-0.507966645","MolLogP":"-2.0461","MolMR":"170.0402","MolWt":"653.737","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"254","Original_Name_in_Source_Literature":"Compound.9","PAMPA":"-5.27","PC1":"4.542040794","PC2":"2.909457634","PEOE_VSA1":"47.79621348","PEOE_VSA10":"38.66265833","PEOE_VSA11":"8.47105247","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"48.82737479","PEOE_VSA8":"43.02457216","PEOE_VSA9":"34.86404704","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O","SMR_VSA1":"95.51460847","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"26.13916314","SMR_VSA4":"11.43943395","SMR_VSA5":"68.32701175","SMR_VSA6":"20.03167183","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['K', 'meN', 'S', 'Y', 'F']","Sequence_LogP":"[0.1629999999999996, -1.0090999999999994, -1.2344000000000002, 0.7215999999999996, 1.0159999999999998]","Sequence_TPSA":"[41.13, 63.4, 49.33, 49.33, 29.1]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"103.544138","SlogP_VSA3":"41.51307291","SlogP_VSA4":"0.0","SlogP_VSA5":"81.85363494","SlogP_VSA6":"54.38176837","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Lee","Structurally_Unique_ID":"2290","TPSA":"246.28","T_PAMPA":"","VSA_EState1":"367.1375082","VSA_EState10":"0.0","VSA_EState2":"89.07060434","VSA_EState3":"-1.01309774","VSA_EState4":"-7.826546768","VSA_EState5":"-24.6048467","VSA_EState6":"-47.73855953","VSA_EState7":"-33.74217072","VSA_EState8":"-15.78289105","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.124274655"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Lee.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.28e-17","BCUT2D_CHGLO":"-2.689995987","BCUT2D_LOGPHI":"1.97e-16","BCUT2D_LOGPLOW":"-2.879279991","BCUT2D_MRHI":"2.32e-16","BCUT2D_MRLOW":"-1.088096151","BCUT2D_MWHI":"10.28119874","BCUT2D_MWLOW":"-0.243765543","BalabanJ":"3.319104721","BertzCT":"3222.138953","CHCl3_3DPSA":"244.0","Caco2":"","Chi0":"71.84797029","Chi0n":"65.39648149","Chi0v":"22.39648149","Chi1":"39.78519845","Chi1n":"32.43408688","Chi1v":"11.53988153","Chi2n":"7.524562784","Chi2v":"7.524562784","Chi3n":"4.503151168","Chi3v":"4.503151168","Chi4n":"2.664982843","Chi4v":"2.664982843","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"232.6385422","EState_VSA10":"15.80168916","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"48.38501632","ExactMolWt":"653.3173113","FpDensityMorgan1":"0.914893617","FpDensityMorgan2":"1.553191489","FpDensityMorgan3":"2.234042553","FractionCSP3":"0.4375","H2O_3DPSA":"245.0","HELM":"PEPTIDE2291{[meK].N.S.Y.F}$PEPTIDE2291,PEPTIDE2291,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2291{<a href=\"/monomers/meK/\">[meK]</a>.<a href=\"/monomers/N/\">N</a>.<a href=\"/monomers/S/\">S</a>.<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE2291,PEPTIDE2291,1:R1-5:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"47","HeavyAtomMolWt":"610.393","ID":"2291","Ipc":"1.4e+22","Kappa1":"9.318532747","Kappa2":"17.61500187","Kappa3":"10.78591629","LabuteASA":"333.0296974","MDCK":"","MaxAbsEStateIndex":"16.09063486","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.09063486","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.466397816","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.510753646","MinPartialCharge":"-0.507966645","MolLogP":"-2.0461","MolMR":"170.0402","MolWt":"653.737","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"254","Original_Name_in_Source_Literature":"Compound.10","PAMPA":"-5.22","PC1":"4.408872154","PC2":"2.898851775","PEOE_VSA1":"47.79621348","PEOE_VSA10":"38.66265833","PEOE_VSA11":"8.47105247","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"48.82737479","PEOE_VSA8":"43.02457216","PEOE_VSA9":"34.86404704","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCN","SMR_VSA1":"95.51460847","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"26.13916314","SMR_VSA4":"11.43943395","SMR_VSA5":"68.32701175","SMR_VSA6":"20.03167183","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meK', 'N', 'S', 'Y', 'F']","Sequence_LogP":"[0.2444999999999998, -1.3512999999999995, -1.2344000000000002, 0.7215999999999996, 1.0159999999999998]","Sequence_TPSA":"[46.33, 72.19, 49.33, 49.33, 29.1]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"103.544138","SlogP_VSA3":"41.51307291","SlogP_VSA4":"0.0","SlogP_VSA5":"81.85363494","SlogP_VSA6":"54.38176837","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Lee","Structurally_Unique_ID":"2291","TPSA":"246.28","T_PAMPA":"","VSA_EState1":"367.5995339","VSA_EState10":"0.0","VSA_EState2":"88.9268646","VSA_EState3":"-0.99283219","VSA_EState4":"-7.861019584","VSA_EState5":"-24.5497501","VSA_EState6":"-47.92437618","VSA_EState7":"-33.84919552","VSA_EState8":"-15.84922491","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.124274655"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Lee.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.3e-18","BCUT2D_CHGLO":"-2.676507275","BCUT2D_LOGPHI":"1.56e-16","BCUT2D_LOGPLOW":"-2.878737959","BCUT2D_MRHI":"3.42e-16","BCUT2D_MRLOW":"-1.086950142","BCUT2D_MWHI":"10.28889006","BCUT2D_MWLOW":"-0.243766554","BalabanJ":"3.320156646","BertzCT":"3222.138953","CHCl3_3DPSA":"248.0","Caco2":"","Chi0":"71.84797029","Chi0n":"65.39648149","Chi0v":"22.39648149","Chi1":"39.78519845","Chi1n":"32.43408688","Chi1v":"11.53988153","Chi2n":"7.524562784","Chi2v":"7.524562784","Chi3n":"4.503151168","Chi3v":"4.503151168","Chi4n":"2.664982843","Chi4v":"2.664982843","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"232.6385422","EState_VSA10":"14.38984708","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"49.7968584","ExactMolWt":"653.3173113","FpDensityMorgan1":"0.914893617","FpDensityMorgan2":"1.574468085","FpDensityMorgan3":"2.255319149","FractionCSP3":"0.4375","H2O_3DPSA":"248.0","HELM":"PEPTIDE2292{K.N.S.Y.[meF]}$PEPTIDE2292,PEPTIDE2292,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2292{<a 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href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE2292,PEPTIDE2292,1:R1-5:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"47","HeavyAtomMolWt":"610.393","ID":"2292","Ipc":"8.94e+21","Kappa1":"9.318532747","Kappa2":"17.61500187","Kappa3":"10.78591629","LabuteASA":"333.0296974","MDCK":"","MaxAbsEStateIndex":"16.0476285","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.0476285","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.445388719","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.349720482","MinPartialCharge":"-0.507966645","MolLogP":"-2.0461","MolMR":"170.0402","MolWt":"653.737","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"254","Original_Name_in_Source_Literature":"Compound.11","PAMPA":"-5.29","PC1":"4.547906483","PC2":"2.895591607","PEOE_VSA1":"47.79621348","PEOE_VSA10":"38.66265833","PEOE_VSA11":"8.47105247","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"48.82737479","PEOE_VSA8":"43.02457216","PEOE_VSA9":"34.86404704","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc1ccccc1","SMR_VSA1":"95.51460847","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"26.13916314","SMR_VSA4":"11.43943395","SMR_VSA5":"68.32701175","SMR_VSA6":"20.03167183","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['K', 'N', 'S', 'Y', 'meF']","Sequence_LogP":"[0.1629999999999996, -1.3512999999999995, -1.2344000000000002, 0.7215999999999996, 1.3581999999999996]","Sequence_TPSA":"[41.13, 72.19, 49.33, 49.33, 20.31]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"103.544138","SlogP_VSA3":"41.51307291","SlogP_VSA4":"0.0","SlogP_VSA5":"81.85363494","SlogP_VSA6":"54.38176837","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Lee","Structurally_Unique_ID":"2292","TPSA":"246.28","T_PAMPA":"","VSA_EState1":"367.5733273","VSA_EState10":"0.0","VSA_EState2":"89.05144684","VSA_EState3":"-1.15953179","VSA_EState4":"-7.897593629","VSA_EState5":"-24.54391355","VSA_EState6":"-48.12760955","VSA_EState7":"-33.68294926","VSA_EState8":"-15.71317639","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.124274655"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Lee.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.47e-17","BCUT2D_CHGLO":"-2.672709693","BCUT2D_LOGPHI":"1.63e-16","BCUT2D_LOGPLOW":"-2.874617618","BCUT2D_MRHI":"4.69e-16","BCUT2D_MRLOW":"-1.086949319","BCUT2D_MWHI":"10.2870044","BCUT2D_MWLOW":"-0.243766576","BalabanJ":"3.305024756","BertzCT":"3222.138953","CHCl3_3DPSA":"235.0","Caco2":"","Chi0":"71.84797029","Chi0n":"65.39648149","Chi0v":"22.39648149","Chi1":"39.78519845","Chi1n":"32.43408688","Chi1v":"11.53988153","Chi2n":"7.524562784","Chi2v":"7.524562784","Chi3n":"4.503151168","Chi3v":"4.503151168","Chi4n":"2.664982843","Chi4v":"2.664982843","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"232.6385422","EState_VSA10":"15.80168916","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"48.38501632","ExactMolWt":"653.3173113","FpDensityMorgan1":"0.914893617","FpDensityMorgan2":"1.574468085","FpDensityMorgan3":"2.255319149","FractionCSP3":"0.4375","H2O_3DPSA":"228.0","HELM":"PEPTIDE2293{K.N.S.[meY].F}$PEPTIDE2293,PEPTIDE2293,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2293{<a 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href=\"/monomers/F/\">F</a>}$PEPTIDE2293,PEPTIDE2293,1:R1-5:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"47","HeavyAtomMolWt":"610.393","ID":"2293","Ipc":"7.56e+21","Kappa1":"9.318532747","Kappa2":"17.61500187","Kappa3":"10.78591629","LabuteASA":"333.0296974","MDCK":"","MaxAbsEStateIndex":"15.88992017","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"15.88992017","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.434747801","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.290499016","MinPartialCharge":"-0.507966645","MolLogP":"-2.0461","MolMR":"170.0402","MolWt":"653.737","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"254","Original_Name_in_Source_Literature":"Compound.12","PAMPA":"-5.28","PC1":"4.666038719","PC2":"2.918146652","PEOE_VSA1":"47.79621348","PEOE_VSA10":"38.66265833","PEOE_VSA11":"8.47105247","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"48.82737479","PEOE_VSA8":"43.02457216","PEOE_VSA9":"34.86404704","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1","SMR_VSA1":"95.51460847","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"26.13916314","SMR_VSA4":"11.43943395","SMR_VSA5":"68.32701175","SMR_VSA6":"20.03167183","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['K', 'N', 'S', 'meY', 'F']","Sequence_LogP":"[0.1629999999999996, -1.3512999999999995, -1.2344000000000002, 1.0637999999999996, 1.0159999999999998]","Sequence_TPSA":"[41.13, 72.19, 49.33, 40.540000000000006, 29.1]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"103.544138","SlogP_VSA3":"41.51307291","SlogP_VSA4":"0.0","SlogP_VSA5":"81.85363494","SlogP_VSA6":"54.38176837","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Lee","Structurally_Unique_ID":"2293","TPSA":"246.28","T_PAMPA":"","VSA_EState1":"367.2266788","VSA_EState10":"0.0","VSA_EState2":"89.13029858","VSA_EState3":"-1.200821362","VSA_EState4":"-7.861568179","VSA_EState5":"-24.57032388","VSA_EState6":"-48.00973102","VSA_EState7":"-33.5419052","VSA_EState8":"-15.67262773","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.124274655"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Lee.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.29e-17","BCUT2D_CHGLO":"-2.673493799","BCUT2D_LOGPHI":"9.83e-17","BCUT2D_LOGPLOW":"-2.870558226","BCUT2D_MRHI":"4.96e-16","BCUT2D_MRLOW":"-1.086949891","BCUT2D_MWHI":"10.2756563","BCUT2D_MWLOW":"-0.243766261","BalabanJ":"3.294164606","BertzCT":"3222.138953","CHCl3_3DPSA":"243.0","Caco2":"","Chi0":"71.84797029","Chi0n":"65.39648149","Chi0v":"22.39648149","Chi1":"39.78519845","Chi1n":"32.43408688","Chi1v":"11.53988153","Chi2n":"7.524562784","Chi2v":"7.524562784","Chi3n":"4.503151168","Chi3v":"4.503151168","Chi4n":"2.659853766","Chi4v":"2.659853766","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"232.6385422","EState_VSA10":"17.13136419","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"47.05534129","ExactMolWt":"653.3173113","FpDensityMorgan1":"0.914893617","FpDensityMorgan2":"1.531914894","FpDensityMorgan3":"2.14893617","FractionCSP3":"0.4375","H2O_3DPSA":"244.0","HELM":"PEPTIDE2294{K.N.[meS].Y.F}$PEPTIDE2294,PEPTIDE2294,1:R1-5:R2$$$","HELM_URL":"PEPTIDE2294{<a href=\"/monomers/K/\">K</a>.<a href=\"/monomers/N/\">N</a>.<a href=\"/monomers/meS/\">[meS]</a>.<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE2294,PEPTIDE2294,1:R1-5:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"47","HeavyAtomMolWt":"610.393","ID":"2294","Ipc":"8.03e+21","Kappa1":"9.318532747","Kappa2":"17.61500187","Kappa3":"10.78591629","LabuteASA":"333.0296974","MDCK":"","MaxAbsEStateIndex":"15.70592133","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"15.70592133","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.441093226","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.32354595","MinPartialCharge":"-0.507966645","MolLogP":"-2.0461","MolMR":"170.0402","MolWt":"653.737","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"10","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"254","Original_Name_in_Source_Literature":"Compound.13","PAMPA":"-5.32","PC1":"4.693928788","PC2":"2.940657566","PEOE_VSA1":"47.79621348","PEOE_VSA10":"38.66265833","PEOE_VSA11":"8.47105247","PEOE_VSA12":"36.87427803","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"48.82737479","PEOE_VSA8":"43.02457216","PEOE_VSA9":"34.86404704","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO","SMR_VSA1":"95.51460847","SMR_VSA10":"35.44307838","SMR_VSA2":"2.862399314","SMR_VSA3":"26.13916314","SMR_VSA4":"11.43943395","SMR_VSA5":"68.32701175","SMR_VSA6":"20.03167183","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['K', 'N', 'meS', 'Y', 'F']","Sequence_LogP":"[0.1629999999999996, -1.3512999999999995, -0.8922000000000003, 0.7215999999999996, 1.0159999999999998]","Sequence_TPSA":"[41.13, 72.19, 40.540000000000006, 49.33, 29.1]","SlogP_VSA1":"32.67868736","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"103.544138","SlogP_VSA3":"41.51307291","SlogP_VSA4":"0.0","SlogP_VSA5":"81.85363494","SlogP_VSA6":"54.38176837","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Lee","Structurally_Unique_ID":"2294","TPSA":"246.28","T_PAMPA":"","VSA_EState1":"366.8738905","VSA_EState10":"0.0","VSA_EState2":"89.14450528","VSA_EState3":"-1.121046009","VSA_EState4":"-7.805802757","VSA_EState5":"-24.59012481","VSA_EState6":"-47.76124338","VSA_EState7":"-33.52279946","VSA_EState8":"-15.7173794","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.124274655"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Lee.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Naylor.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Ramalho.csv.jsonl ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.86e-16","BCUT2D_CHGLO":"-2.718895914","BCUT2D_LOGPHI":"-1.9e-16","BCUT2D_LOGPLOW":"-2.907320188","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.134756367","BCUT2D_MWHI":"1.29e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.696493382","BertzCT":"3920.013422","CHCl3_3DPSA":"216.0","Caco2":"-10.0","Chi0":"98.44471109","Chi0n":"91.75194338","Chi0v":"25.75194338","Chi1":"51.3337333","Chi1n":"45.15078313","Chi1v":"12.66482607","Chi2n":"8.252957363","Chi2v":"8.252957363","Chi3n":"4.670618724","Chi3v":"4.670618724","Chi4n":"2.593316574","Chi4v":"2.593316574","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by 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(1)","PAMPA":"-10.0","PC1":"-0.115800888","PC2":"-1.117133117","PEOE_VSA1":"47.58731502","PEOE_VSA10":"36.10735481","PEOE_VSA11":"11.29473663","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"61.68413503","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"132.89308","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"42.47850683","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"19.55270461","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['S', 'I', 'I', 'L', 'G', 'I', 'L', 'G']","Sequence_LogP":"[-1.2344000000000002, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[49.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 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2
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'meI', 'I', 'L', 'G', 'I', 'meL', 'Sar']","Sequence_LogP":"[-1.2344000000000002, 1.1616, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 1.1616, -0.2531000000000001]","Sequence_TPSA":"[49.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"145.084715","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"190.8536104","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2377","TPSA":"226.66","T_PAMPA":"","VSA_EState1":"620.2148157","VSA_EState10":"0.0","VSA_EState2":"120.0521615","VSA_EState3":"-10.78015394","VSA_EState4":"0.0","VSA_EState5":"-70.40098523","VSA_EState6":"-42.84142098","VSA_EState7":"-31.99650224","VSA_EState8":"-95.41458145","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169614924"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Ramalho.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.24e-16","BCUT2D_CHGLO":"-2.719206781","BCUT2D_LOGPHI":"-2.28e-16","BCUT2D_LOGPLOW":"-2.905794227","BCUT2D_MRHI":"-2.15e-16","BCUT2D_MRLOW":"-1.134769362","BCUT2D_MWHI":"7.69e-17","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.837681868","BertzCT":"4026.818464","CHCl3_3DPSA":"202.0","Caco2":"-10.0","Chi0":"100.9447111","Chi0n":"94.25194338","Chi0v":"26.25194338","Chi1":"52.54505816","Chi1n":"46.42717633","Chi1v":"12.88843287","Chi2n":"8.476564161","Chi2v":"8.476564161","Chi3n":"4.828065669","Chi3v":"4.828065669","Chi4n":"2.694089197","Chi4v":"2.694089197","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by 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href=\"/monomers/Sar/\">[Sar]</a>}$PEPTIDE2378,PEPTIDE2378,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"55","HeavyAtomMolWt":"712.465","ID":"2378","Ipc":"4.88e+38","Kappa1":"8.895978179","Kappa2":"23.59723813","Kappa3":"15.77466321","LabuteASA":"421.9626183","MDCK":"","MaxAbsEStateIndex":"16.13625324","MaxAbsPartialCharge":"0.393679072","MaxEStateIndex":"16.13625324","MaxPartialCharge":"0.245135246","MinAbsEStateIndex":"2.546110036","MinAbsPartialCharge":"0.245135246","MinEStateIndex":"-7.123865505","MinPartialCharge":"-0.393679072","MolLogP":"-0.2938","MolMR":"206.5917","MolWt":"781.009","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"8","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"[NMe-G]-ribifolin(4)","PAMPA":"-10.0","PC1":"0.029755681","PC2":"-1.155692133","PEOE_VSA1":"47.17741139","PEOE_VSA10":"36.10735481","PEOE_VSA11":"9.882894548","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"72.7722376","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"135.5935136","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"42.0686032","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"26.52853151","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['S', 'I', 'I', 'L', 'G', 'I', 'L', 'Sar']","Sequence_LogP":"[-1.2344000000000002, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.2531000000000001]","Sequence_TPSA":"[49.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 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4
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'I', 'I', 'L', 'G', 'I', 'L', 'G']","Sequence_LogP":"[-0.8922000000000003, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[40.540000000000006, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"37.16869347","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"121.3332417","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"182.629059","SlogP_VSA6":"0.0","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2379","TPSA":"244.24","T_PAMPA":"","VSA_EState1":"580.2446614","VSA_EState10":"0.0","VSA_EState2":"123.2723747","VSA_EState3":"-15.79231222","VSA_EState4":"0.0","VSA_EState5":"-68.08242364","VSA_EState6":"-41.44862766","VSA_EState7":"-31.12337742","VSA_EState8":"-80.73696181","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"7","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137163233"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Ramalho.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.01e-16","BCUT2D_CHGLO":"-2.720139509","BCUT2D_LOGPHI":"-2.4e-16","BCUT2D_LOGPLOW":"-2.902564216","BCUT2D_MRHI":"-1.61e-16","BCUT2D_MRLOW":"-1.134769433","BCUT2D_MWHI":"6.72e-17","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.990830877","BertzCT":"4134.016841","CHCl3_3DPSA":"174.0","Caco2":"-10.0","Chi0":"103.4447111","Chi0n":"96.75194338","Chi0v":"26.75194338","Chi1":"53.75638303","Chi1n":"47.70356953","Chi1v":"13.11203967","Chi2n":"8.700170959","Chi2v":"8.700170959","Chi3n":"5.041414314","Chi3v":"5.041414314","Chi4n":"2.789732743","Chi4v":"2.789732743","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by 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href=\"/monomers/Sar/\">[Sar]</a>}$PEPTIDE2380,PEPTIDE2380,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"56","HeavyAtomMolWt":"724.476","ID":"2380","Ipc":"4.61e+40","Kappa1":"8.98034701","Kappa2":"23.71011958","Kappa3":"14.99348581","LabuteASA":"431.2894163","MDCK":"","MaxAbsEStateIndex":"16.26333189","MaxAbsPartialCharge":"0.393671485","MaxEStateIndex":"16.26333189","MaxPartialCharge":"0.245337039","MinAbsEStateIndex":"2.63185675","MinAbsPartialCharge":"0.245337039","MinEStateIndex":"-7.190069208","MinPartialCharge":"-0.393671485","MolLogP":"0.0484","MolMR":"211.219","MolWt":"795.036","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"7","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"[NMe-SG]-ribifolin 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'I', 'I', 'L', 'G', 'I', 'L', 'Sar']","Sequence_LogP":"[-0.8922000000000003, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.2531000000000001]","Sequence_TPSA":"[40.540000000000006, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"133.2089784","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"186.7413347","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2380","TPSA":"235.45","T_PAMPA":"","VSA_EState1":"599.6030819","VSA_EState10":"0.0","VSA_EState2":"121.8786009","VSA_EState3":"-13.49458258","VSA_EState4":"0.0","VSA_EState5":"-69.12050842","VSA_EState6":"-42.03086716","VSA_EState7":"-31.46094909","VSA_EState8":"-87.79144218","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.149532101"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Ramalho.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.57e-17","BCUT2D_CHGLO":"-2.713017585","BCUT2D_LOGPHI":"2.57e-17","BCUT2D_LOGPLOW":"-2.907911846","BCUT2D_MRHI":"-1.29e-17","BCUT2D_MRLOW":"-1.126710389","BCUT2D_MWHI":"10.04806649","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.352440783","BertzCT":"4148.831779","CHCl3_3DPSA":"226.0","Caco2":"-10.0","Chi0":"90.87291432","Chi0n":"83.25194338","Chi0v":"27.25194338","Chi1":"49.43458626","Chi1n":"41.40078313","Chi1v":"13.91482607","Chi2n":"8.993216037","Chi2v":"8.993216037","Chi3n":"5.264382589","Chi3v":"5.264382589","Chi4n":"2.998975034","Chi4v":"2.998975034","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by 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7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.58e-16","BCUT2D_CHGLO":"-2.718443218","BCUT2D_LOGPHI":"-6.36e-17","BCUT2D_LOGPLOW":"-2.90164727","BCUT2D_MRHI":"7.82e-17","BCUT2D_MRLOW":"-1.126730976","BCUT2D_MWHI":"1.9e-15","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.649284766","BertzCT":"4582.261863","CHCl3_3DPSA":"183.0","Caco2":"-10.0","Chi0":"100.8729143","Chi0n":"93.25194338","Chi0v":"29.25194338","Chi1":"54.27988572","Chi1n":"46.50635593","Chi1v":"14.80925326","Chi2n":"9.887643228","Chi2v":"9.887643228","Chi3n":"5.95007207","Chi3v":"5.95007207","Chi4n":"3.402065526","Chi4v":"3.402065526","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by 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8
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9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.05e-17","BCUT2D_CHGLO":"-2.717716808","BCUT2D_LOGPHI":"1.14e-18","BCUT2D_LOGPLOW":"-2.902795774","BCUT2D_MRHI":"2.75e-17","BCUT2D_MRLOW":"-1.12673089","BCUT2D_MWHI":"3.94e-15","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.504460752","BertzCT":"4364.827109","CHCl3_3DPSA":"198.0","Caco2":"-10.0","Chi0":"95.87291432","Chi0n":"88.25194338","Chi0v":"28.25194338","Chi1":"51.85723599","Chi1n":"43.95356953","Chi1v":"14.36203967","Chi2n":"9.440429632","Chi2v":"9.440429632","Chi3n":"5.635178179","Chi3v":"5.635178179","Chi4n":"3.20052028","Chi4v":"3.20052028","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"301.6180163","EState_VSA10":"18.54320627","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"68.80378652","ExactMolWt":"820.4483255","FpDensityMorgan1":"0.762711864","FpDensityMorgan2":"1.372881356","FpDensityMorgan3":"1.966101695","FractionCSP3":"0.523809524","H2O_3DPSA":"197.0","HELM":"PEPTIDE2384{T.I.I.[meF].G.F.G.[Sar]}$PEPTIDE2384,PEPTIDE2384,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2384{<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/I/\">I</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/Sar/\">[Sar]</a>}$PEPTIDE2384,PEPTIDE2384,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"59","HeavyAtomMolWt":"760.509","ID":"2384","Ipc":"1.5299999999999999e+37","Kappa1":"10.90578233","Kappa2":"22.93053652","Kappa3":"14.19265772","LabuteASA":"430.0694207","MDCK":"","MaxAbsEStateIndex":"16.66855718","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"16.66855718","MaxPartialCharge":"0.245427717","MinAbsEStateIndex":"1.646516976","MinAbsPartialCharge":"0.245427717","MinEStateIndex":"-7.122795219","MinPartialCharge":"-0.390716898","MolLogP":"-0.5846","MolMR":"218.82","MolWt":"820.989","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"7","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"[NMe-FG]-pohlianin C (11)","PAMPA":"-10.0","PC1":"2.062633216","PC2":"2.374345735","PEOE_VSA1":"46.76750777","PEOE_VSA10":"30.08946234","PEOE_VSA11":"8.47105247","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"100.5776053","PEOE_VSA7":"29.76671047","PEOE_VSA8":"69.19101884","PEOE_VSA9":"55.72728532","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O","SMR_VSA1":"124.5863616","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.65869958","SMR_VSA4":"11.78791537","SMR_VSA5":"95.92064056","SMR_VSA6":"33.44223285","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['T', 'I', 'I', 'meF', 'G', 'F', 'G', 'Sar']","Sequence_LogP":"[-0.1918000000000002, 0.8193999999999999, 0.8193999999999999, 1.3581999999999996, -0.5953000000000002, 1.0159999999999998, -0.5953000000000002, -0.2531000000000001]","Sequence_TPSA":"[38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"133.2089784","SlogP_VSA3":"51.10214728","SlogP_VSA4":"11.78791537","SlogP_VSA5":"130.7824168","SlogP_VSA6":"60.42418708","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2384","TPSA":"235.45","T_PAMPA":"","VSA_EState1":"519.3420491","VSA_EState10":"0.0","VSA_EState2":"120.4082218","VSA_EState3":"-11.01409215","VSA_EState4":"-5.153311282","VSA_EState5":"-46.8854063","VSA_EState6":"-53.62198826","VSA_EState7":"-29.39077235","VSA_EState8":"-57.35136718","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.171222786"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Ramalho.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.29e-18","BCUT2D_CHGLO":"-2.702131024","BCUT2D_LOGPHI":"-3.47e-18","BCUT2D_LOGPLOW":"-2.891677668","BCUT2D_MRHI":"4.16e-17","BCUT2D_MRLOW":"-1.135353541","BCUT2D_MWHI":"3.55e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.848790029","BertzCT":"4620.532719","CHCl3_3DPSA":"247.0","Caco2":"-10.0","Chi0":"99.08845727","Chi0n":"91.14637057","Chi0v":"29.14637057","Chi1":"53.42456735","Chi1n":"45.53138922","Chi1v":"15.05925326","Chi2n":"10.11367165","Chi2v":"10.11367165","Chi3n":"5.959840816","Chi3v":"5.959840816","Chi4n":"3.70380649","Chi4v":"3.70380649","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"311.7405214","EState_VSA10":"21.3258069","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.86659599","ExactMolWt":"850.4701236","FpDensityMorgan1":"0.803278689","FpDensityMorgan2":"1.344262295","FpDensityMorgan3":"1.950819672","FractionCSP3":"0.595238095","H2O_3DPSA":"239.0","HELM":"PEPTIDE2385{P.G.L.L.N.L.W.G}$PEPTIDE2385,PEPTIDE2385,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2385{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/N/\">N</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/G/\">G</a>}$PEPTIDE2385,PEPTIDE2385,1:R1-8:R2$$$","HallKierAlpha":"-6.01","HeavyAtomCount":"61","HeavyAtomMolWt":"788.523","ID":"2385","Ipc":"8.4e+39","Kappa1":"11.13320659","Kappa2":"22.01149991","Kappa3":"14.02935739","LabuteASA":"442.8097935","MDCK":"","MaxAbsEStateIndex":"16.24028438","MaxAbsPartialCharge":"0.369598162","MaxEStateIndex":"16.24028438","MaxPartialCharge":"0.243265524","MinAbsEStateIndex":"0.681802336","MinAbsPartialCharge":"0.243265524","MinEStateIndex":"-6.928598582","MinPartialCharge":"-0.369598162","MolLogP":"-0.6149","MolMR":"224.587","MolWt":"851.019","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"10","NOCount":"19","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"jatrophidin (12)","PAMPA":"-10.0","PC1":"2.214803496","PC2":"3.04527785","PEOE_VSA1":"52.76532345","PEOE_VSA10":"36.10735481","PEOE_VSA11":"14.11842078","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.23860883","PEOE_VSA7":"61.15236776","PEOE_VSA8":"80.66367131","PEOE_VSA9":"39.92802261","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"128.5487004","SMR_VSA10":"64.0675425","SMR_VSA2":"0.0","SMR_VSA3":"47.04560647","SMR_VSA4":"23.40159003","SMR_VSA5":"121.8291818","SMR_VSA6":"19.49057905","SMR_VSA7":"35.90602153","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'G', 'L', 'L', 'N', 'L', 'W', 'G']","Sequence_LogP":"[0.2794999999999998, -0.5953000000000002, 0.8193999999999995, 0.8193999999999995, -1.3512999999999995, 0.8193999999999995, 1.4972999999999994, -0.5953000000000002]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 72.19, 29.1, 44.89, 29.1]","SlogP_VSA1":"42.88841045","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.6394644","SlogP_VSA3":"49.52375956","SlogP_VSA4":"17.68187306","SlogP_VSA5":"156.1917985","SlogP_VSA6":"30.34257004","SlogP_VSA7":"14.11842078","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2385","TPSA":"282.89","T_PAMPA":"","VSA_EState1":"537.6480116","VSA_EState10":"0.0","VSA_EState2":"137.0279893","VSA_EState3":"-19.62569099","VSA_EState4":"-6.032162658","VSA_EState5":"-55.65154022","VSA_EState6":"-46.3480947","VSA_EState7":"-44.32953053","VSA_EState8":"-50.10564844","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147232939"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Ramalho.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2019_Ono.csv.jsonl ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"152.0","HELM":"PEPTIDE2386{[dP].[dL].[dL].[dL].L.Y}$PEPTIDE2386,PEPTIDE2386,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2386{<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a 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2
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"159.0","HELM":"PEPTIDE2387{[dP].[dL].[dL].[dL].[dL].Y}$PEPTIDE2387,PEPTIDE2387,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2387{<a 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3
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"158.0","HELM":"PEPTIDE2388{[dP].[dL].L.[dL].L.Y}$PEPTIDE2388,PEPTIDE2388,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2388{<a 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4
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5
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"156.0","HELM":"PEPTIDE2390{[dP].[dL].[dL].L.L.Y}$PEPTIDE2390,PEPTIDE2390,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2390{<a 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6
+ 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7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-2.14e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.52e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"154.0","HELM":"PEPTIDE2392{[dP].[dL].[dL].L.[dL].Y}$PEPTIDE2392,PEPTIDE2392,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2392{<a 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href=\"/monomers/Y/\">Y</a>}$PEPTIDE2392,PEPTIDE2392,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2392","Ipc":"5.730000000000001e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"ID.7","PAMPA":"-5.14","PC1":"2.382597092","PC2":"-1.299474692","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['Caco2'], ['RRCK']]","Same_Peptides_ID":"[1003, 2301]","Same_Peptides_Permeability":"[['-5.10'], ['-5.39']]","Same_Peptides_Source":"['2015_Hewitt', '2018_Naylor']","Sequence":"['dP', 'dL', 'dL', 'L', 'dL', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-2.14e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.52e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"164.0","HELM":"PEPTIDE2393{[dP].[dL].L.L.[dL].Y}$PEPTIDE2393,PEPTIDE2393,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2393{<a 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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Barlow.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Furukawa.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Hosono.csv.jsonl ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"167.0","HELM":"PEPTIDE2456{Y.L.[dL].L.L.[dP]}$PEPTIDE2456,PEPTIDE2456,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2456{<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2456,PEPTIDE2456,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2456","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"CP1","PAMPA":"-6.52","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA', 'RRCK'], ['PAMPA', 'Caco2']]","Same_Peptides_ID":"[10, 23, 1017, 1049, 2346, 7452]","Same_Peptides_Permeability":"[['-8.10'], ['-5.74'], ['-6.55', '-5.70'], ['-5.91', '-5.91'], ['-5.64', '-5.87'], ['-5.60', '-5.18']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Lewis', '2015_Wang', '2018_Naylor', '2023_Ghosh']","Sequence":"['Y', 'L', 'dL', 'L', 'L', 'dP']","Sequence_LogP":"[0.7215999999999996, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[49.33, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"10","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.215270438"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.65e-16","BCUT2D_CHGLO":"-2.715663504","BCUT2D_LOGPHI":"-1.47e-16","BCUT2D_LOGPLOW":"-2.884698455","BCUT2D_MRHI":"-1.84e-16","BCUT2D_MRLOW":"-1.13579055","BCUT2D_MWHI":"4.92e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.562253655","BertzCT":"3762.150559","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"89.22916814","Chi0n":"83.5020543","Chi0v":"24.5020543","Chi1":"47.37950394","Chi1n":"41.74389475","Chi1v":"12.54679208","Chi2n":"8.460991843","Chi2v":"8.460991843","Chi3n":"4.835555592","Chi3v":"4.835555592","Chi4n":"3.002497472","Chi4v":"3.002497472","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.7947873","EState_VSA10":"16.61343676","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"64.48609324","ExactMolWt":"713.4363638","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.274509804","FpDensityMorgan3":"1.745098039","FractionCSP3":"0.684210526","H2O_3DPSA":"157.0","HELM":"PEPTIDE2457{L.[dL].L.L.[dP].[(N->O)Tyr]}$PEPTIDE2457,PEPTIDE2457,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2457{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/(N->O)Tyr/\">[(N->O)Tyr]</a>}$PEPTIDE2457,PEPTIDE2457,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"654.445","ID":"2457","Ipc":"2.4499999999999998e+33","Kappa1":"8.463428819","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"385.1462388","MDCK":"","MaxAbsEStateIndex":"16.23006061","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.23006061","MaxPartialCharge":"0.329153313","MinAbsEStateIndex":"1.715595637","MinAbsPartialCharge":"0.329153313","MinEStateIndex":"-6.912797179","MinPartialCharge":"-0.507966645","MolLogP":"2.9747","MolMR":"191.9686","MolWt":"713.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"DP1","PAMPA":"-5.54","PC1":"2.062219903","PC2":"-4.066646374","PEOE_VSA1":"35.98483429","PEOE_VSA10":"35.83897418","PEOE_VSA11":"11.72738634","PEOE_VSA12":"23.62871892","PEOE_VSA13":"7.338379387","PEOE_VSA14":"5.969305288","PEOE_VSA2":"23.97268592","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)OC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"118.2812246","SMR_VSA10":"35.50520393","SMR_VSA2":"1.431199657","SMR_VSA3":"26.13916314","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5950916","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dL', 'L', 'L', 'dP', '(N->O)Tyr']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 1.1486]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 46.53]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.61146157","SlogP_VSA3":"39.87701096","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"2457","TPSA":"183.24","T_PAMPA":"","VSA_EState1":"514.9248648","VSA_EState10":"0.0","VSA_EState2":"93.95422058","VSA_EState3":"-6.800680866","VSA_EState4":"-2.615930676","VSA_EState5":"-52.13722456","VSA_EState6":"-42.29747691","VSA_EState7":"-49.24311557","VSA_EState8":"-49.28465685","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.229455313"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.66e-16","BCUT2D_CHGLO":"-2.71279266","BCUT2D_LOGPHI":"-1.76e-16","BCUT2D_LOGPLOW":"-2.877144933","BCUT2D_MRHI":"-1.47e-16","BCUT2D_MRLOW":"-1.135879524","BCUT2D_MWHI":"7.52e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.561280242","BertzCT":"3762.150559","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"89.22916814","Chi0n":"83.5020543","Chi0v":"24.5020543","Chi1":"47.37950394","Chi1n":"41.74389475","Chi1v":"12.54679208","Chi2n":"8.460991843","Chi2v":"8.460991843","Chi3n":"4.835555592","Chi3v":"4.835555592","Chi4n":"3.004675698","Chi4v":"3.004675698","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.7947873","EState_VSA10":"17.9431118","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"63.15641821","ExactMolWt":"713.4363638","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.901960784","FractionCSP3":"0.684210526","H2O_3DPSA":"139.0","HELM":"PEPTIDE2458{Y.[(N->O)Leu].[dL].L.L.[dP]}$PEPTIDE2458,PEPTIDE2458,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2458{<a 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2458,PEPTIDE2458,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"654.445","ID":"2458","Ipc":"7.5799999999999995e+31","Kappa1":"8.463428819","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"385.1462388","MDCK":"","MaxAbsEStateIndex":"16.27402509","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.27402509","MaxPartialCharge":"0.32927306","MinAbsEStateIndex":"1.719351962","MinAbsPartialCharge":"0.32927306","MinEStateIndex":"-6.907000369","MinPartialCharge":"-0.507966645","MolLogP":"2.9747","MolMR":"191.9686","MolWt":"713.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"DP2","PAMPA":"-5.51","PC1":"2.196453188","PC2":"-4.041109776","PEOE_VSA1":"35.98483429","PEOE_VSA10":"35.83897418","PEOE_VSA11":"11.72738634","PEOE_VSA12":"23.62871892","PEOE_VSA13":"7.338379387","PEOE_VSA14":"5.969305288","PEOE_VSA2":"23.97268592","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"118.2812246","SMR_VSA10":"35.50520393","SMR_VSA2":"1.431199657","SMR_VSA3":"26.13916314","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5950916","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Y', '(N->O)Leu', 'dL', 'L', 'L', 'dP']","Sequence_LogP":"[0.7215999999999996, 1.2464, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[49.33, 26.3, 29.1, 29.1, 29.1, 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4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.04e-16","BCUT2D_CHGLO":"-2.707421136","BCUT2D_LOGPHI":"-1.44e-16","BCUT2D_LOGPLOW":"-2.8690714","BCUT2D_MRHI":"-4.74e-17","BCUT2D_MRLOW":"-1.136031316","BCUT2D_MWHI":"1.02e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.560697722","BertzCT":"3762.150559","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"89.22916814","Chi0n":"83.5020543","Chi0v":"24.5020543","Chi1":"47.37950394","Chi1n":"41.74389475","Chi1v":"12.54679208","Chi2n":"8.460991843","Chi2v":"8.460991843","Chi3n":"4.835555592","Chi3v":"4.835555592","Chi4n":"3.004675698","Chi4v":"3.004675698","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.7947873","EState_VSA10":"17.9431118","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"63.15641821","ExactMolWt":"713.4363638","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.352941176","FpDensityMorgan3":"1.980392157","FractionCSP3":"0.684210526","H2O_3DPSA":"147.0","HELM":"PEPTIDE2459{Y.L.[d(N->O)Leu].L.L.[dP]}$PEPTIDE2459,PEPTIDE2459,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2459{<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/d(N->O)Leu/\">[d(N->O)Leu]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2459,PEPTIDE2459,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"654.445","ID":"2459","Ipc":"3.03e+33","Kappa1":"8.463428819","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"385.1462388","MDCK":"","MaxAbsEStateIndex":"16.28101468","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.28101468","MaxPartialCharge":"0.328932248","MinAbsEStateIndex":"1.726315271","MinAbsPartialCharge":"0.328932248","MinEStateIndex":"-6.893989309","MinPartialCharge":"-0.507966645","MolLogP":"2.9747","MolMR":"191.9686","MolWt":"713.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"DP3","PAMPA":"-6.4","PC1":"2.323345441","PC2":"-4.016836691","PEOE_VSA1":"35.98483429","PEOE_VSA10":"35.83897418","PEOE_VSA11":"11.72738634","PEOE_VSA12":"23.62871892","PEOE_VSA13":"7.338379387","PEOE_VSA14":"5.969305288","PEOE_VSA2":"23.97268592","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"118.2812246","SMR_VSA10":"35.50520393","SMR_VSA2":"1.431199657","SMR_VSA3":"26.13916314","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5950916","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Y', 'L', 'd(N->O)Leu', 'L', 'L', 'dP']","Sequence_LogP":"[0.7215999999999996, 0.8193999999999995, 1.2464, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[49.33, 29.1, 26.3, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.61146157","SlogP_VSA3":"39.87701096","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"2459","TPSA":"183.24","T_PAMPA":"","VSA_EState1":"514.5922855","VSA_EState10":"0.0","VSA_EState2":"93.93776397","VSA_EState3":"-6.455298936","VSA_EState4":"-2.637799246","VSA_EState5":"-52.08403129","VSA_EState6":"-41.87037517","VSA_EState7":"-49.76391923","VSA_EState8":"-49.21862564","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.229455313"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.68e-16","BCUT2D_CHGLO":"-2.70418744","BCUT2D_LOGPHI":"-1.39e-16","BCUT2D_LOGPLOW":"-2.873277847","BCUT2D_MRHI":"-1.41e-17","BCUT2D_MRLOW":"-1.136047633","BCUT2D_MWHI":"9.86e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.560989089","BertzCT":"3762.150559","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"89.22916814","Chi0n":"83.5020543","Chi0v":"24.5020543","Chi1":"47.37950394","Chi1n":"41.74389475","Chi1v":"12.54679208","Chi2n":"8.460991843","Chi2v":"8.460991843","Chi3n":"4.835555592","Chi3v":"4.835555592","Chi4n":"3.004675698","Chi4v":"3.004675698","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.7947873","EState_VSA10":"15.20159468","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"65.89793532","ExactMolWt":"713.4363638","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.352941176","FpDensityMorgan3":"1.980392157","FractionCSP3":"0.684210526","H2O_3DPSA":"143.0","HELM":"PEPTIDE2460{Y.L.[dL].[(N->O)Leu].L.[dP]}$PEPTIDE2460,PEPTIDE2460,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2460{<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/(N->O)Leu/\">[(N->O)Leu]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2460,PEPTIDE2460,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"654.445","ID":"2460","Ipc":"6.56e+33","Kappa1":"8.463428819","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"385.1462388","MDCK":"","MaxAbsEStateIndex":"16.25068136","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.25068136","MaxPartialCharge":"0.328932247","MinAbsEStateIndex":"1.729904971","MinAbsPartialCharge":"0.328932247","MinEStateIndex":"-6.888192499","MinPartialCharge":"-0.507966645","MolLogP":"2.9747","MolMR":"191.9686","MolWt":"713.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"DP4","PAMPA":"-5.39","PC1":"2.311425908","PC2":"-4.059144863","PEOE_VSA1":"35.98483429","PEOE_VSA10":"35.83897418","PEOE_VSA11":"11.72738634","PEOE_VSA12":"23.62871892","PEOE_VSA13":"7.338379387","PEOE_VSA14":"5.969305288","PEOE_VSA2":"23.97268592","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"118.2812246","SMR_VSA10":"35.50520393","SMR_VSA2":"1.431199657","SMR_VSA3":"26.13916314","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5950916","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Y', 'L', 'dL', '(N->O)Leu', 'L', 'dP']","Sequence_LogP":"[0.7215999999999996, 0.8193999999999995, 0.8193999999999995, 1.2464, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[49.33, 29.1, 29.1, 26.3, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.61146157","SlogP_VSA3":"39.87701096","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"2460","TPSA":"183.24","T_PAMPA":"","VSA_EState1":"514.5563071","VSA_EState10":"0.0","VSA_EState2":"93.94423334","VSA_EState3":"-6.427477712","VSA_EState4":"-2.644762555","VSA_EState5":"-52.08075393","VSA_EState6":"-41.8960215","VSA_EState7":"-49.75278591","VSA_EState8":"-49.1987388","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.229455313"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.96e-16","BCUT2D_CHGLO":"-2.709639612","BCUT2D_LOGPHI":"-1.55e-16","BCUT2D_LOGPLOW":"-2.882002748","BCUT2D_MRHI":"-1.77e-16","BCUT2D_MRLOW":"-1.135933184","BCUT2D_MWHI":"8.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.561971274","BertzCT":"3762.150559","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"89.22916814","Chi0n":"83.5020543","Chi0v":"24.5020543","Chi1":"47.37950394","Chi1n":"41.74389475","Chi1v":"12.54679208","Chi2n":"8.460991843","Chi2v":"8.460991843","Chi3n":"4.835555592","Chi3v":"4.835555592","Chi4n":"3.002497472","Chi4v":"3.002497472","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.7947873","EState_VSA10":"15.20159468","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"65.89793532","ExactMolWt":"713.4363638","FpDensityMorgan1":"0.823529412","FpDensityMorgan2":"1.31372549","FpDensityMorgan3":"1.862745098","FractionCSP3":"0.684210526","H2O_3DPSA":"163.0","HELM":"PEPTIDE2461{Y.L.[dL].L.[(N->O)Leu].[dP]}$PEPTIDE2461,PEPTIDE2461,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2461{<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/(N->O)Leu/\">[(N->O)Leu]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2461,PEPTIDE2461,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"654.445","ID":"2461","Ipc":"1.17e+34","Kappa1":"8.463428819","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"385.1462388","MDCK":"","MaxAbsEStateIndex":"16.1387936","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.1387936","MaxPartialCharge":"0.328932374","MinAbsEStateIndex":"1.728935662","MinAbsPartialCharge":"0.328932374","MinEStateIndex":"-6.90079203","MinPartialCharge":"-0.507966645","MolLogP":"2.9747","MolMR":"191.9686","MolWt":"713.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"DP5","PAMPA":"-5.54","PC1":"2.19122564","PC2":"-4.085011608","PEOE_VSA1":"35.98483429","PEOE_VSA10":"35.83897418","PEOE_VSA11":"11.72738634","PEOE_VSA12":"23.62871892","PEOE_VSA13":"7.338379387","PEOE_VSA14":"5.969305288","PEOE_VSA2":"23.97268592","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"118.2812246","SMR_VSA10":"35.50520393","SMR_VSA2":"1.431199657","SMR_VSA3":"26.13916314","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5950916","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Y', 'L', 'dL', 'L', '(N->O)Leu', 'dP']","Sequence_LogP":"[0.7215999999999996, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.2464, 0.2794999999999998]","Sequence_TPSA":"[49.33, 29.1, 29.1, 29.1, 26.3, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.61146157","SlogP_VSA3":"39.87701096","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"2461","TPSA":"183.24","T_PAMPA":"","VSA_EState1":"514.6041226","VSA_EState10":"0.0","VSA_EState2":"93.95422058","VSA_EState3":"-6.493968904","VSA_EState4":"-2.6429658","VSA_EState5":"-52.09412116","VSA_EState6":"-41.97870023","VSA_EState7":"-49.64898394","VSA_EState8":"-49.19960316","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.229455313"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.49e-16","BCUT2D_CHGLO":"-2.717835587","BCUT2D_LOGPHI":"-1.96e-16","BCUT2D_LOGPLOW":"-2.891341914","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.135790596","BCUT2D_MWHI":"1.75e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.692778648","BertzCT":"3907.527995","CHCl3_3DPSA":"134.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"49.02838586","Chi1n":"43.50646686","Chi1v":"12.80936419","Chi2n":"8.731517706","Chi2v":"8.731517706","Chi3n":"5.089924219","Chi3v":"5.089924219","Chi4n":"3.165124719","Chi4v":"3.165124719","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.5462728","EState_VSA10":"27.57950521","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.63230046","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.788461538","FpDensityMorgan2":"1.25","FpDensityMorgan3":"1.711538462","FractionCSP3":"0.692307692","H2O_3DPSA":"136.0","HELM":"PEPTIDE2462{[meY].L.[dL].L.L.[dP]}$PEPTIDE2462,PEPTIDE2462,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2462{<a 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2462,PEPTIDE2462,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"2462","Ipc":"1.6799999999999998e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.3723808","MDCK":"","MaxAbsEStateIndex":"16.48282422","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.48282422","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.801929765","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.001859679","MinPartialCharge":"-0.507966645","MolLogP":"2.8899","MolMR":"198.6466","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"MP1","PAMPA":"-6.0","PC1":"2.425870326","PC2":"-1.211413275","PEOE_VSA1":"36.14788107","PEOE_VSA10":"41.85686664","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"84.27126363","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"117.6566373","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.03907287","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.47268658","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'Caco2']]","Same_Peptides_ID":"[1052]","Same_Peptides_Permeability":"[['-5.89', '-5.04']]","Same_Peptides_Source":"['2015_Wang']","Sequence":"['meY', 'L', 'dL', 'L', 'L', 'dP']","Sequence_LogP":"[1.0637999999999996, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[40.540000000000006, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"101.3629471","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"1052","TPSA":"177.25","T_PAMPA":"","VSA_EState1":"541.2788244","VSA_EState10":"0.0","VSA_EState2":"93.28670293","VSA_EState3":"-7.099577474","VSA_EState4":"-2.783291787","VSA_EState5":"-53.31915495","VSA_EState6":"-50.25704318","VSA_EState7":"-43.89105631","VSA_EState8":"-55.96540366","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.246301583"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.85e-16","BCUT2D_CHGLO":"-2.722014991","BCUT2D_LOGPHI":"-1.91e-16","BCUT2D_LOGPLOW":"-2.888864048","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.135911722","BCUT2D_MWHI":"5e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.695274574","BertzCT":"3907.527995","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"49.02838586","Chi1n":"43.50646686","Chi1v":"12.80936419","Chi2n":"8.731517706","Chi2v":"8.731517706","Chi3n":"5.089924219","Chi3v":"5.089924219","Chi4n":"3.165124719","Chi4v":"3.165124719","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.5462728","EState_VSA10":"27.57950521","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.63230046","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.788461538","FpDensityMorgan2":"1.307692308","FpDensityMorgan3":"1.865384615","FractionCSP3":"0.692307692","H2O_3DPSA":"159.0","HELM":"PEPTIDE2463{Y.[meL].[dL].L.L.[dP]}$PEPTIDE2463,PEPTIDE2463,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2463{<a 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2463,PEPTIDE2463,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"2463","Ipc":"1.5299999999999998e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.3723808","MDCK":"","MaxAbsEStateIndex":"16.62866189","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.62866189","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.790770429","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.098389931","MinPartialCharge":"-0.507966645","MolLogP":"2.8899","MolMR":"198.6466","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"MP2","PAMPA":"-6.22","PC1":"2.430990373","PC2":"-1.210040542","PEOE_VSA1":"36.14788107","PEOE_VSA10":"41.85686664","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"84.27126363","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"117.6566373","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.03907287","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.47268658","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7463]","Same_Peptides_Permeability":"[['-5.21']]","Same_Peptides_Source":"['2023_Ghosh']","Sequence":"['Y', 'meL', 'dL', 'L', 'L', 'dP']","Sequence_LogP":"[0.7215999999999996, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[49.33, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"101.3629471","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"2463","TPSA":"177.25","T_PAMPA":"","VSA_EState1":"541.441245","VSA_EState10":"0.0","VSA_EState2":"93.1460751","VSA_EState3":"-6.959936018","VSA_EState4":"-2.755428975","VSA_EState5":"-53.40429191","VSA_EState6":"-50.18693932","VSA_EState7":"-43.83183485","VSA_EState8":"-56.19888901","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.246301583"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.72651466","BCUT2D_LOGPHI":"-1.69e-16","BCUT2D_LOGPLOW":"-2.887230029","BCUT2D_MRHI":"-2.06e-16","BCUT2D_MRLOW":"-1.136098671","BCUT2D_MWHI":"5.35e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.696726094","BertzCT":"3907.527995","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"49.02838586","Chi1n":"43.50646686","Chi1v":"12.80936419","Chi2n":"8.731517706","Chi2v":"8.731517706","Chi3n":"5.089924219","Chi3v":"5.089924219","Chi4n":"3.165124719","Chi4v":"3.165124719","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.5462728","EState_VSA10":"27.57950521","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.63230046","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.788461538","FpDensityMorgan2":"1.307692308","FpDensityMorgan3":"1.884615385","FractionCSP3":"0.692307692","H2O_3DPSA":"157.0","HELM":"PEPTIDE2464{Y.L.[Me_dL].L.L.[dP]}$PEPTIDE2464,PEPTIDE2464,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2464{<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2464,PEPTIDE2464,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"2464","Ipc":"2.64e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.3723808","MDCK":"","MaxAbsEStateIndex":"16.61011782","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.61011782","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.770196656","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.222114309","MinPartialCharge":"-0.507966645","MolLogP":"2.8899","MolMR":"198.6466","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"MP3","PAMPA":"-6.22","PC1":"2.410594102","PC2":"-1.208196587","PEOE_VSA1":"36.14788107","PEOE_VSA10":"41.85686664","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"84.27126363","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"117.6566373","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.03907287","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.47268658","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1050, 7459]","Same_Peptides_Permeability":"[['-6.11', '-5.77'], ['-5.55']]","Same_Peptides_Source":"['2015_Wang', '2023_Ghosh']","Sequence":"['Y', 'L', 'Me_dL', 'L', 'L', 'dP']","Sequence_LogP":"[0.7215999999999996, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[49.33, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"101.3629471","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"1050","TPSA":"177.25","T_PAMPA":"","VSA_EState1":"541.525071","VSA_EState10":"0.0","VSA_EState2":"93.0296474","VSA_EState3":"-6.844588076","VSA_EState4":"-2.709217713","VSA_EState5":"-53.46861693","VSA_EState6":"-50.06496914","VSA_EState7":"-43.80615752","VSA_EState8":"-56.41116904","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.246301583"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.43e-16","BCUT2D_CHGLO":"-2.72740215","BCUT2D_LOGPHI":"-1.66e-16","BCUT2D_LOGPLOW":"-2.887980707","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136117169","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.69598801","BertzCT":"3907.527995","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"49.02838586","Chi1n":"43.50646686","Chi1v":"12.80936419","Chi2n":"8.731517706","Chi2v":"8.731517706","Chi3n":"5.089924219","Chi3v":"5.089924219","Chi4n":"3.165124719","Chi4v":"3.165124719","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.5462728","EState_VSA10":"27.57950521","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"57.63230046","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.788461538","FpDensityMorgan2":"1.307692308","FpDensityMorgan3":"1.903846154","FractionCSP3":"0.692307692","H2O_3DPSA":"144.0","HELM":"PEPTIDE2465{Y.L.[dL].[meL].L.[dP]}$PEPTIDE2465,PEPTIDE2465,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2465{<a href=\"/monomers/Y/\">Y</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE2465,PEPTIDE2465,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"2465","Ipc":"3.71e+35","Kappa1":"8.391326645","Kappa2":"19.0709996","Kappa3":"11.94513776","LabuteASA":"396.3723808","MDCK":"","MaxAbsEStateIndex":"16.61834109","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.61834109","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.759462558","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.216317499","MinPartialCharge":"-0.507966645","MolLogP":"2.8899","MolMR":"198.6466","MolWt":"726.96","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"5","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"MP4","PAMPA":"-5.66","PC1":"2.414148107","PC2":"-1.209316574","PEOE_VSA1":"36.14788107","PEOE_VSA10":"41.85686664","PEOE_VSA11":"5.647368313","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"84.27126363","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"117.6566373","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.03907287","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"13.47268658","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"101.3629471","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"176.7493755","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Hosono","Structurally_Unique_ID":"1051","TPSA":"177.25","T_PAMPA":"","VSA_EState1":"541.5543657","VSA_EState10":"0.0","VSA_EState2":"92.97508135","VSA_EState3":"-6.790174686","VSA_EState4":"-2.68864394","VSA_EState5":"-53.47695327","VSA_EState6":"-50.00606017","VSA_EState7":"-43.82110635","VSA_EState8":"-56.49650863","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.246301583"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2020_Hosono.csv"}
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