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type: Feature

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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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type: Feature

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PC67
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PUBCHEM_COMPOUND_CID
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IDNUMBER
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TUM_FTM_C(-c(:c(-C)))(-c(:c(:c(-N))))
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TUM_FTM_c(:c(-N))(:c(:c))
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CC=CNCC=CC=C#CC%3DCNCC%3DCC%3DC
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PC136
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SAL
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ROTB
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PUBCHEM_IUPAC_CAS_NAME
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TUM_FTM_C(-c(:c)(:c(:c(:c(:c)))))(-c(:c)(:c(:c(-N)(:c))))
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PUBCHEM_IUPAC_INCHI
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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GGI6
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PC71
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TUM_FTM_c(:c)(:c(:c(:c(:c))))(:n(:c(:c(:c(:c)))(:n(:c))))
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SALTID
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STRUCTURE_MolecularWeight
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Note_CPDBAS
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net.bioclipse.InChI
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TUM_FTM_c(:c(:c))(:c(-N)(:c))
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ActivityOutcome_CPDBAS_Mutagenicity
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DONH
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ChemicalNote
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Ames test categorisation
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Ui
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r_glide_res:C78_hbond
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ACCH
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TargetSites_Mouse_Male
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TD50_Hamster_Note
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TUM_FTM_c(:c)(:c(:c))(:c(:n)(:n))
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PUBCHEM_ATOM_UDEF_STEREO_COUNT
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CasRN
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ActivityOutcome_CPDBAS_MultiCellCall
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D0
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cdk:Formula
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TUM_FTM_C(-c(:c(:c)))(-c(:c(:c))(:c(:c(-N)(:c))))
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TUM_FTM_C(-C(-C(-C)))(-c(:c(:c))(:c(:c)))
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AppDomain_Tanimoto
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Endpoint
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STRUCTURE_Parent_SMILES
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fish age
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cdk:Formula
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ref
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STRUCTURE_Shown
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Mouse_Female_Canc
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cdk:Formula
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STRUCTURE_TestedForm_DefinedOrganic
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CCCc1ccc(O)c(OC)c1
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TPS
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IDNUMBER
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CC=CC(C=O)=CCOC
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SALTID
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Formula
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DONH
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7907838
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O=CC=CCOC
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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Note_IRISTR
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ChemName
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ACCH
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7907839
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CCC=C(C=CC)OC
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D0
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LOGP
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TestSubstance_Description
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Predicted caco2 by MLR model
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flow-through/static/renewal
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r_glide_res:B507_hbond
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TUM_FTM_c(:c(-C(-C(-C))))(:c(:c(:c(:c))))
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ChemClass_FHM
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TUM_FTM_c(-C)(:c)
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22127
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Predicted caco2 by MLR model
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BCFss ww op
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/26615 endpoint prediction
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r_glide_res:A451_dist
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TUM_FTM_c(-C(-C(-C))(-C(-C)(-C(-C))))(:c(:c(:c(:c))))
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STRUCTURE_Parent_SMILES
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TUM_FTM_c(-C)(:c(:c))
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CN(C)C
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TD50_Rat_Note
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r_glide_res:B505_coul
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TUM_FTM_C(-c(:c(:c(:c(:c)))))(-c(:c(-C))(:c(:c(:c))))
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BCFss lipid op
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TUM_FTM_C(-C(-C))(-C(-C)(-C))(-c(:c)(:c(:c)))
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LC50_Ratio
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type: Feature

TUM_FTM_C(-c(:c(:c(:c))))(-c(:c)(:c(:c(:c(:c)))))
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CO
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net.bioclipse.cdk.domain.property.SMILES
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Column
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reliability score
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r_glide_res:A505_Eint
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TUM_FTM_C(=O)
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STRUCTURE_MolecularWeight
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TUM_FTM_C(-C(-C))(-C(-C(-C)))
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STRUCTURE_Shown
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TUM_FTM_C(-c(:c(:c)))(-c(:c)(:c(:c(-N)(:c))))
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CC(C)N
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cdk:Formula
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TUM_FTM_c(:c(:c(:c)))(:c(-C(-C))(:c))
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STRUCTURE_ChemicalName_IUPAC
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TUM_CDK_ATSm3
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TUM_FTM_c(-C(-c(:c)(:c)))(:c(:c(-N)(:c)))
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STRUCTURE_ChemicalType
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cdk:Formula
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Inhalation_StudyRoute
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TUM_FTM_C(-N)
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ALogPS_P
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STRUCTURE_MolecularWeight
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TUM_FTM_C(-c(:c(:c))(:c(:c)))(-c(:c(:c))(:c(:c)))
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CAS
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TUM_FTM_C(-C(-C)(-C))(-c(:c)(:c))
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22213
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Ref_similarity
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TUM_FTM_c(-C(-c(:c(:c))(:c(:c))))(:c)(:c(:c(:c(:c))))
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StudyType
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r_glide_res:B518_Eint
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TUM_FTM_c(-C(-C))(:c(:c))
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TUM_FTM_c(-C(-c(:c)(:c)))(:c(:c))(:c(:c(-N)))
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22200
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WtOfEvidence_1986GuidelineCategories
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LC50_mmol
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net.bioclipse.fingerprint
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r_glide_res:A518_vdw
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WELL
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TUM_FTM_C(-c(:c(:c(-N))))(-c(:c(-C))(:c(:c)))
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net.bioclipse.cdk.domain.property.SMILES
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r_glide_res:B517_dist
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TUM_FTM_c(:c)(:c)
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BCFss ww
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TUM_FTM_c(-C(-c(:c(:c))(:c(:c))))(:c)(:c(:c(-N)(:c(:c))))
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22137
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DrinkingWater_UnitRisk_microg_per_L
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Endpoint
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net.bioclipse.InChI
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TUM_FTM_c(-N(-C(=O)))(:c)(:c(:c))
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ActivityScore_CPDBAS_Hamster
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TUM_FTM_c(:c(:c))(:c(-C(-C))(:c))
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cdk:Formula
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CSC#CSC
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CCCNCCCNC=CN
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r_glide_res:C92_vdw
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PUBCHEM_MOLECULAR_FORMULA
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INFO
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ActivityOutcome_CPDBAS_Rat
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
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NC
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OC1=CC=CC=C1#OC1%3DCC%3DCC%3DC1
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IDNUMBER
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PUBCHEM_COORDINATE_TYPE
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ActivityOutcome_CPDBAS_Mutagenicity
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22202 within [0.0, 1.0]
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CN(C)C
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TUM_CDK_MOMI-YZ
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C=O#C%3DO
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TUM_FTM_N
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NC
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TUM_CDK_VP-6
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PUBCHEM_MMFF94_PARTIAL_CHARGES
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PUBCHEM_XLOGP3_AA
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bloodbar_penetration
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ALogPS_S
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TUM_FTM_c(:c(-c(:c)(:c)))(:c(:c(:c(:c))))
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r_glide_res:A515_hbond
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CC=CCC(=C)C#CC%3DCCC%28%3DC%29C
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TUM_CDK_WK.unity
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uptake
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TargetSites_Mouse_BothSexes
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TUM_FTM_c(:c(:c(:c)))(:c(:c(:c)(:c(:n))))
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TUM_FTM_c(:c(:c(:c)))(:c(-C(-c(:c)))(:c))
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TUM_FTM_C(-C(-C))(-C(-C)(-C(-C)))(-c(:c)(:c(:c(:c))))
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RECORDNR
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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TUM_FTM_C(-c(:c(:c(:c))))(-c(:c)(:c(:c(:c))))
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TUM_FTM_c(:c(:c))(:c(:c))(:c(:c)(:n(:c)))
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cdk:Remark
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O=C(O)C(CC)NCC
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CCC=1C=CC=CC=1#CCC%3D1C%3DCC%3DCC%3D1
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TD50_Dog_mg
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TUM_CDK_MDEC-22
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cdk:Title
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r_glide_res:C47_coul
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TUM_FTM_c(-N)(:c(-C)(:c))
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cdk:Title
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type: Feature

TUM_FTM_C(-c(:c)(:c(:c(:c))))(-c(:c(:c))(:c(:c(:c))))
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CN(C)CCCNC=C
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r_glide_res:B570_hbond
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type: Feature

DSSTox_CID
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has source: ambit2 63149.sdf
type: Feature

CCNC#CCNC
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TUM_CDK_VCH-7
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TUM_FTM_c(:c(:c(:c)))(:c(-N)(:c(:c)))
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TUM_FTM_c(-C(-C))(:c(:c(:c)))
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AppDomain_Leverage
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TUM_FTM_c(-C(-c(:c(:c))))(:c)(:c(:c(:c(:c))))
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type: Feature

CN(C)CCCNC=C
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STRUCTURE_ChemicalName_IUPAC
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CO#CO
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TUM_CDK_SP-4
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has source: ambit2 3477.sdf
type: Feature

i_mmod_Times_Found-OPLS-2005
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TUM_FTM_c(:c(-O))(:c(:c))
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ALogPS_S
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has source: ambit2 39911.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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TUM_FTM_c(:c(:c(:c)))(:c(-C(-C)(=N(-C)))(:c))
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NCC=O
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TUM_FTM_c(-C(-c(:c(:c))(:c(:c))))(:c(:c(:c(:c))))
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TUM_FTM_C(-c(:c)(:c(:c)))(-c(:c)(:c(:c)))
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TargetSites_Rhesus
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C=CCCCC(C)C
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718238
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PUBCHEM_IUPAC_INCHIKEY
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TUM_FTM_C(-c(:c(:c(:c(:c)))))(-c(:c(:c(:c(:c(:c))))))
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ALogPS_P
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TUM_CDK_Kier3
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PUBCHEM_BOND_UDEF_STEREO_COUNT
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PC47
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net.bioclipse.cdk.domain.property.SMILES
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Inhalation_RfC_CriticalEffects
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TUM_FTM_C(-c(:c(:c(-N)(:c(:c)))))(-c(:c(:c(:c)))(:c(-C)(:c)))
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SMILES
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TUM_FTM_c(:c(-C(-C)(-C)))(:c(:c(-O)(:c(:c))))
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SssCH2
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CICC_8
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DSSTox_RID
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CS#CS
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type: Feature

C=CC(=CCCCC)C
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CC=CCC(=C)CCO
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DrinkingWater_PrecursorEffect_TumorType
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creator: http://www.epa.gov/NCCT/dsstox/sdf_iristr.html
has source: IRISTR v1b 544 15Feb2008.sdf

net.bioclipse.InChI
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creator: /usr/local/apache-tomcat-7.0/temp/_ambit2_19704.sdf
has source: _ambit2_19704.sdf

Inhalation_RfC_Assessed
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has source: IRISTR v1b 544 15Feb2008.sdf
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SssssC
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CICC_18
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ActivityOutcome_EPAFHM
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CC(=CCCCC)C
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C=CC=C[N+](=O)[O-]
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net.bioclipse.InChI
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TUM_FTM_c(-C(-c(:c)))(:c(:c(:c)))
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SdsCH
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type: Feature

Ames test categorisation
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CC=CC=CCCC=O
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
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type: Feature

TestSubstance_Description
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has source: ambit2 53148.sdf

net.bioclipse.cdk.domain.property.SMILES
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creator: 84.45.219.112
has source: ambit2 19705.sdf

WtOfEvidence_UpdatedGuidelinesUsed
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creator: http://www.epa.gov/NCCT/dsstox/sdf_iristr.html
has source: IRISTR v1b 544 15Feb2008.sdf

TUM_FTM_c(:c)(:c(:c(:c(:c))))(:c(:n(:c(:n))))
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type: Feature

TUM_FTM_c(-C(-c(:c(:c(-N)))(:c(:c(:c)))))(:c(:c(:c(:c(:c)))))
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type: Feature

TUM_FTM_C(-c(:c)(:c(:c(:c))))(-c(:c(:c))(:c(:c(-N)(:c))))
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has source: C(-c(:c)(:c(:c(:c))))(-c(:c(:c))(:c(:c(-N)(:c))))
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SsH
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type: Feature

CasRN
type: Feature
creator: 83.251.26.121
has source: ambit2 59099.sdf

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22200 within [0.0, 1.0]
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creator: Default
type: Feature

O=C(CC=CC)C
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STRUCTURE_SMILES
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net.bioclipse.InChI
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creator: 84.45.219.112
has source: ambit2 19703.sdf

Inhalation_UnitRisk_Assessed
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creator: http://www.epa.gov/NCCT/dsstox/sdf_iristr.html
has source: IRISTR v1b 544 15Feb2008.sdf
type: Feature

Predicted caco2 by MLR model
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TUM_FTM_c(:c(:c(:c(:c))))(:n(:c(:c(:c))))(:n(:c(-N)(:c)))
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fresh/marine
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r_glide_res:A501_dist
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has source: egfr mo.sdf
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/26615 endpoint prediction
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has source: TUMOpenToxModel kNN 122
type: Feature

Se2C3C3ss
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has source: ambit2 40073.sdf
type: Feature

r_glide_res:C35_vdw
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has source: vegf plnt.sdf
type: Feature

TUM_FTM_c(-C(-C))(:c(:c(-N)(:c)))
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units: count
type: Feature

CC1=CC=CC=C1CCC=CC=C
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type: Feature

TUM_CDK_nB
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has source: ambit2 3477.sdf
type: Feature

Se1C3C3ss
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has source: ambit2 58538.sdf
type: Feature

Feature created as prediction feature for SVM model http://localhost:3000/model/9bce4071-a246-46e8-9ebb-baaeb80a71b0
type: ModelPredictionFeature
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type: Feature

ActivityScore_CPDBAS_Rat
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type: Feature

TUM_FTM_c(:c(:c(-O)(:c)))(:c(-C(-C)(-C))(:c))
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CDCC_6
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has source: ambit2 46717.sdf
type: Feature

STRUCTURE_MolecularWeight
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Predicted caco2 by MLR model
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type: Feature

CONFIRMED_CCR9
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creator: http://ambit.sourceforge.net
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type: Feature

sex
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TUM_FTM_C(-C)(-O(-C))
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type: Feature

Se1C3C3ds
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type: Feature

r_glide_res:C77_coul
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has source: vegf plnt.sdf
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C=CC=O
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TUM_CDK_Kier2
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type: Feature

TestSubstance_ChemicalName
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creator: 131.159.28.16
has source: ambit2 63124.sdf

CDCC_3
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has source: ambit2 46717.sdf
type: Feature

p2p3-1Cl
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has source: ambit2 58538.sdf
type: Feature

TD50_Rat_mmol
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has source: ambit2 61081.sdf
type: Feature

r_glide_res:D21_coul
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has source: vegf plnt.sdf
type: Feature

TUM_FTM_C(-C(-C))(-C(-C))(-c(:c(:c))(:c(:c)))
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TUM_FTM_C(-C)(-N(-C))
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type: Feature

TUM_CDK_SP-3
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has source: ambit2 3477.sdf
type: Feature

TD50_Rat_mmol
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has source: ambit2 63124.sdf
type: Feature

STRUCTURE_InChI
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creator: 131.159.28.32
has source: ambit2 67854.sdf

p1p1-1Cl
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has source: ambit2 58538.sdf
type: Feature

R_atomicCharges
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type: Feature

normalized_INH_row
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type: Feature

TestSubstance_ChemicalName
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has source: ambit2 61081.sdf

S_atomicCharges
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type: Feature

r_i_glide_ligand_efficiency_sa
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has source: vegf plnt.sdf
type: Feature

Se1C3N1as
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type: Feature

TUM_FTM_c(-C(-C)(-C(-C)(-C(-C))))(:c(:c(:c(:c(:c)))))
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TUM_FTM_C(-c(:c(:c(-N)(:c(:c)))))(-c(:c)(:c(:c(:c(:c)))))
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has source: C(-c(:c(:c(-N)(:c(:c)))))(-c(:c)(:c(:c(:c(:c)))))
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type: Feature

Feature created as prediction feature for SVM model http://localhost:3000/model/ef08c3d0-1e69-45ad-889f-888c2836635c
type: ModelPredictionFeature
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type: Feature

STRUCTURE_Shown
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has source: ambit2 61081.sdf

LC50_mg
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type: Feature

p1p2-1O
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type: Feature

CDCC_0
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type: Feature

ActivityOutcome_CPDBAS_SingleCellCall
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VOTE_col
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type: Feature

r_glide_res:B504_hbond
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has source: egfr mo.sdf
type: Feature

PC157
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type: Feature

TUM_FTM_c(-C(-c(:c(-C)(:c))))(:c(:c(:c(:c))))
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CC(CO)CCC
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TUM_CDK_khs.ddssSe
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has source: ambit2 3477.sdf
type: Feature

temperature
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type: Feature

TUM_FTM_C(-C)(-C(-C)(-C))(-c(:c(:c))(:c(:c)))
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DSSTox_FileID
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has source: IRISTR v1b 544 15Feb2008.sdf

Se1C2O1ss
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has source: ambit2 40073.sdf
type: Feature

TUM_FTM_c(-C(-C)(=N))(:c(:c))(:c(:c))
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has source: ambit2 2155.sdf
type: Feature

INH_cell
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type: Feature

c4A-2C
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has source: ambit2 58538.sdf
type: Feature

PC13
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has source: ambit2 42036.sdf
type: Feature

r_glide_res:B502_coul
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has source: egfr mo.sdf
type: Feature

r_glide_res:C78_coul
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has source: vegf plnt.sdf
type: Feature

O=CC1=CC=C(O)C=C1(O)
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type: Feature

TUM_CDK_SC-5
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has source: ambit2 3477.sdf
type: Feature

uptake phase duration
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TUM_FTM_C(-C)(-C)(-C)
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TUM_FTM_c(:c(-N(-C)))(:c(:c(:c)))
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type: Feature

CICC_11
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has source: ambit2 46717.sdf
type: Feature

p1p2-3C
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has source: ambit2 58538.sdf
type: Feature

Se1H1N2s
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has source: ambit2 40073.sdf
type: Feature

Group
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has source: Default+property+reference

TUM_FTM_C(-c(:c(:c(:c(:c)))))(-c(:c(:c))(:c(:c(:c))))
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has source: ambit2 2155.sdf
type: Feature

DrinkingWater_OralSlopeFactor_mg_per_kg_day
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has source: IRISTR v1b 544 15Feb2008.sdf
units: mg_per_kg_day
type: Feature

exposure concentration
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creator: Chemosphere
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finalscore
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type: Feature

r_glide_res:A502_Eint
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has source: egfr mo.sdf
type: Feature

Se1C3Cl1a
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has source: ambit2 40073.sdf
type: Feature

CCCCOC#CCCCOC
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

TUM_FTM_c(:c(:c))(:c(:c(-O)(:c)))
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units: count

C=C(CC)C=CC=C
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type: NumericFeature
type: Feature

TUM_CDK_DPSA-2
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has source: ambit2 3477.sdf
type: Feature

PC29
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has source: ambit2 42036.sdf
type: Feature

Cc1cccc(O)c1
type: ModelPredictionFeature
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net.bioclipse.cdk.domain.property.SMILES
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has source: ambit2 19707.sdf

p3-1C
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has source: ambit2 58538.sdf
type: Feature

CDCC_11
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has source: ambit2 46717.sdf
type: Feature

TUM_FTM_C(-c(:c)(:c(:c(:c(:c)))))(-c(:c(:c))(:c(:c(:c))))
type: NumericFeature
creator: 131.159.28.7
has source: ambit2 2155.sdf
type: Feature

r_glide_res:B519_Eint
type: NumericFeature
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has source: egfr mo.sdf
type: Feature

T80
type: NumericFeature
creator: Chemosphere
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C1=CC=C(N)C(=C1N)C#C1%3DCC%3DC%28N%29C%28%3DC1N%29C
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

TUM_FTM_c(-C(-C(-C)))(:c(:c(:c(-O))))
type: Feature
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has source: c(-C(-C(-C)))(:c(:c(:c(-O))))
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PC92
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has source: ambit2 42036.sdf
type: Feature

CCCCC(CO)C
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

TUM_CDK_nHBDon
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has source: ambit2 3477.sdf
type: Feature

C(CC)C
type: ModelPredictionFeature
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type: Feature

p1p3BC
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has source: ambit2 58538.sdf
type: Feature

net.bioclipse.InChI
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has source: ambit2 19708.sdf

CDCC_9
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has source: ambit2 46717.sdf
type: Feature

Se1C3C4ds
type: NumericFeature
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has source: ambit2 40073.sdf
type: Feature

INH3_PAR
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type: Feature

TD50_Rat_Note
type: Feature
creator: 131.159.28.16
has source: ambit2 61081.sdf

O=C(C=C)C
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

PC88
type: NumericFeature
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has source: ambit2 42036.sdf
type: Feature

r_glide_res:C45_vdw
type: NumericFeature
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has source: vegf plnt.sdf
type: Feature

TUM_FTM_c(-c(:c)(:c(:c)))(:c(:c))
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INH_row
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type: Feature

NCC#NCC
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

DRUGBANK_IUPAC_NAME
type: Feature
creator: 193.62.205.224
has source: ambit2 30048.sdf

ActivityOutcome_CPDBAS_Mutagenicity
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creator: 131.159.28.16
has source: ambit2 63124.sdf

Se1H1N1s
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has source: ambit2 40073.sdf
type: Feature

STRUCTURE_ChemicalName_IUPAC
type: Feature
creator: 131.159.28.16
has source: ambit2 61081.sdf

TUM_FTM_c(-C(=N(-C(-C))))(:c(:c(:c(:c))))
type: NumericFeature
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has source: ambit2 2155.sdf
type: Feature

ActivityScore_CPDBAS_Rat
type: NumericFeature
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has source: ambit2 63149.sdf
type: Feature

TUM_FTM_c(:c(:c(-N)))(:c(:c(:c(:c))))
type: Feature
creator: Default
has source: c(:c(:c(-N)))(:c(:c(:c(:c))))
units: count

normalized_INH
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has source: Default+property+reference
type: Feature

TUM_CDK_khs.sssNH
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/671098 endpoint prediction
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TUM_FTM_c(:c)(:c(:c))(:c(:c)(:c(:c)(:n)))
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
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TUM_FTM_c(:n(:c(-N)(:c(:c))))(:n(:c(:c(:c))(:c(:c))))
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TUM_FTM_c(:c(:c))(:c(-N)(:c))
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
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TargetSites_Rat_Female
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TUM_FTM_n(:c(:c(:c(:c)))(:c(:c(:c))))(:c(:n(:c(-N))))
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22202 within [0.0, 1.0]
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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TUM_FTM_C(-c(:c(:c)))(-c(:c(:c)))
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CICC_15
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r_glide_res:A515_dist
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TUM_FTM_c(:c(:c))(:c(:c(:c)))
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7898047
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TUM_FTM_C(-c(:c(:c(:c(:c)))))(-c(:c(:c))(:c(:c(-N))))
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Se1C2H1a
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C(COC)OCCCC
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TUM_CDK_khs.sPbH3
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net.bioclipse.cdk.domain.property.SMILES
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Se1C3H1s
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CDCC_15
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TUM_FTM_c(:c)
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T95
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method
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r_glide_res:B510_dist
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TUM_FTM_C(-c(:c(:c(-N)(:c(:c(:c))))))(-c(:c)(:c(:c(:c(:c)))))
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C=CCNC=C(CC=C)C
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TUM_CDK_khs.sAsH2
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7898048
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net.bioclipse.InChI
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Se1C2H1a
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CICC_2
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TUM_FTM_c(:c(:c(:c)))(:c(:c)(:c(:c(-N))))
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INH_sim
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TUM_CDK_ATSc3
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PC12
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DRUGBANK_IUPAC_NAME
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STRUCTURE_InChI
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22127
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TUM_FTM_c(:c)(:c(:c(:c(-N))))(:c(:c)(:c(:c(:c))))
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NC=O
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TUM_FTM_c(-c(:c(:c))(:c(:c(:c))))(:c(:c(:c)))
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net.bioclipse.InChI
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r_glide_res:C49_vdw
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PC28
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STRUCTURE_ChemicalName_IUPAC
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TUM_CDK_VP-5
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ActivityOutcome_CPDBAS_MultiCellCall
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DRUGBANK_INCHI
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Se1C3C3sd
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PC91
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STRUCTURE_Shown
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DRUGBANK_ISOMERIC_SMILES
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TUM_FTM_c(-C)(:c)(:c(-N)(:c))
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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TUM_FTM_C(-C)(-c(:c))
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net.bioclipse.InChI
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TUM_FTM_c(:c(-C(=N)))(:c(:c(:c(:c))))
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22252
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C1=CC=C(N)C(=C1N)C#C1%3DCC%3DC%28N%29C%28%3DC1N%29C
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Se1C2H1s
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TargetSites_Rat_Female
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TUM_FTM_C(-c(:c(:c(:c))))(-c(:c)(:c(:c(:c(:c)))))
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PC156
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TUM_FTM_C(-c(:c(:c(:c))))(-c(:c)(:c(:c(-N))))
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net.bioclipse.cdk.domain.property.SMILES
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TUM_CDK_VCH-6
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MVH http://apps.ideaconsult.net:8080/ambit2/feature/22137
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STRUCTURE_Parent_SMILES
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r_glide_res:D20_Eint
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DRUGBANK_ID
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STRUCTURE_Parent_SMILES
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Species
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NC=O
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C=CC=CCCC#C%3DCC%3DCCCC
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ActivityOutcome_CPDBAS_MultiCellCall_Details
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Feature created as prediction feature for the RBF NN model http://opentox.ntua.gr:8080/model/e789bbc9-6fbc-4450-8e91-c4221e2da8da
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SdO
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net.bioclipse.cdk.domain.property.SMILES
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TUM_FTM_c(-C(-c(:c)(:c(:c))))(:c(:c(:c(:c(-N)))))
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Se1O1S4sd
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OC(COC)=CC=C(C)CC
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C=CC=CCCCCO#C%3DCC%3DCCCCCO
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22202 within [0.0, 1.0]
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TUM_FTM_c(:c(:c(:c)))(:c(:c(:c(:n))))
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TD50_Mouse_Note
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C=CC=CC=CNC1=CC=CC=C1#C%3DCC%3DCC%3DCNC1%3DCC%3DCC%3DC1
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STRUCTURE_Shown
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Feature created as prediction feature for the RBF NN model http://opentox.ntua.gr:8080/model/48fbd2b1-7aff-41d3-bd95-79fd57913502
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SdssC
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net.bioclipse.InChI
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Oc1ccc(CC)cc1(OC)
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DSSTox_Generic_SID
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22200 within [0.0, 1.0]
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TUM_FTM_c(-c(:c(:c))(:c(:c)))(:c)(:c(:c))
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RDF115u
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TUM_FTM_c(:c(:c(:c(:c))))(:c(:c(:c)(:c(:n)(:n(:c)))))
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NC=1C=CC=CC=1(C=C)#NC%3D1C%3DCC%3DCC%3D1%28C%3DC%29
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net.bioclipse.cdk.domain.property.SMILES
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TD50_Mouse_mg
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O=CCCC(C)C
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
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C=C#C%3DC
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NCC
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C(C)c1cccc(c1)C
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C(C(CC-H-H)O(CC)-H(C)-H(C))
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TUM_FTM_C(-N)
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CC#CC
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DSSTox_FileID
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TUM_gSpan_C(H)(=C)
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CC=1C=CC(OC)=CC=1#CC%3D1C%3DCC%28OC%29%3DCC%3D1
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C(C(CC-H)C(CC-C)-Cl(C))
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Se1C3C4ss
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TUM_gSpan_C(=C)
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C=CC(=C)C#C%3DCC%28%3DC%29C
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PC162
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O=C(OCC)C
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TUM_gSpan_C(CH)
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CHCC
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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TUM_FTM_c(-C)(:c(:c))
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PC178
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CNC=CC
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TUM_gSpan_C(C)
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CCC=C(C=CCC)C
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C(C(CC-H)C(CC-F)-F(C))
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C=CN=C#C%3DCN%3DC
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TUM_gSpan_H(C(C(=C(H)(C=COH))))
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r_i_glide_evdw
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PC93
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OCCN(C)C
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TUM_JOELIB2_NumberOfHal
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TUM_FTM_C(-c(:c(:c(-N)(:c(:c)))))(-c(:c)(:c(-C)(:c(:c(:c)))))
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CC(=C)C
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TUM_FTM_c(-C(-C(-C)))(:c(:c(:c(:c))))
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STRUCTURE_SMILES
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ChemicalNote
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73678
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r_glide_res:B940_dist
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PC122
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TUM_gSpan_H(C(=C(C(=C(C(OH)(=C))))))
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TUM_JOELIB2_SSKey3DS_FP_24
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CB only
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O=CC
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TUM_FTM_c(-N(-C(=O)))(:c)(:c(:c))
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C=CC=CCCCCCC=CC=CC
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TUM_FTM_c(-C(-C(-C))(-C(-C)(-C)))(:c(:c(:c(-O))))
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STRUCTURE_ChemicalName_IUPAC
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TUM_FTM_c(-C(-c(:c(-N))))(:c(:c(:c(:c))))
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cdk:Title
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Note_KIERBL
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PC138
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#
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TUM_JOELIB2_SSKey3DS_FP_14
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TUM_gSpan_H(C1(C(=C(C=CC=1C)(OH))))
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r_glide_res:B938_hbond
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has source: egfr plnt.sdf
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STRUCTURE_ChemicalType
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TUM_FTM_C(-C(-C))(-C(-C))(-c(:c)(:c(:c)))
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C=C
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TUM_FTM_c(-C)(:c(-C(-c(:c))))(:c(:c(:c(:c))))
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STRUCTURE_InChIKey
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STRUCTURE_ChemicalType
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TUM_FTM_N(-C)(=C)
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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updated #
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TUM_JOELIB2_SSKey3DS_FP_4
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TUM_gSpan_H(C1C=CC=CC=1)
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CS(=O)=O#CS%28%3DO%29%3DO
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PC73
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type: Feature

O=CCC(=O)c1ccccc1
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StudyType
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NC=1C=CC=CC=1
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TUM_FTM_c(:c(-C))(:c(:c(-O)(:c)))
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TestSubstance_Description
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has source: KIERBL v1a 278 17Feb2009.sdf

cdk:Title
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type: Feature

TUM_FTM_C(-c(:c(:c)))(=N(-C))
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type: Feature

cdk:Title
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73677
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TUM_JOELIB2_SSKey3DS_FP_53
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net.bioclipse.cdk.domain.property.SMILES
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Low °C
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PUBCHEM_ATOM_DEF_STEREO_COUNT
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has source: egfr plnt.sdf
type: Feature

TUM_FTM_C(-c(:c)(:c(:c(:c(:c)))))(-c(:c(:c))(:c(:c(-N)(:c))))
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C1SP3
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ActivityOutcome_CPDBAS_Mouse
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has source: ambit2 64408.sdf

DSSTox_RID
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has source: ambit2 21699.sdf
type: Feature

TestedRange_microM
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has source: KIERBL v1a 278 17Feb2009.sdf

cdk:Remark
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type: Feature

TUM_gSpan_H(C1(C(O)(=C(C(H)(=C(C=1)(C))))))
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
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CSID
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type: Feature

r_glide_res:B805_hbond
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has source: egfr plnt.sdf
type: Feature

TUM_JOELIB2_NumberOfF
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TUM_FTM_c(:c(:c(:c)))(:c(-C(-c(:c)))(:c(-C)))
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C2SP3
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type: Feature

net.bioclipse.InChI
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has source: ambit2 42168.sdf

TUM_FTM_c(:c(-C(-C(-C)(-C))))(:c(:c(:c(:c))))
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STRUCTURE_Shown
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has source: ambit2 64408.sdf

TestSubstance_CASRN
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Euclidean distance
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has source: 4e0b86db-cbc9-456c-8171-0a9e88630d5a.Euclidean distance to Center i.e. (max - min)/2

TestSubstance_CASRN
type: Feature
creator: http://www.epa.gov/NCCT/dsstox/sdf_kierbl.html
has source: KIERBL v1a 278 17Feb2009.sdf

Feature created as prediction feature for the RBF NN model http://opentox.ntua.gr:8080/model/d77fb5b0-dec8-41f3-8052-2010654098e7
type: ModelPredictionFeature
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
type: ModelPredictionFeature
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TUM_gSpan_H(C(COH)(=C))
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DSSTox_Generic_SID
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has source: ambit2 61082.sdf
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
type: ModelPredictionFeature
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TUM_FTM_c(-C(-c(:c)(:c)))(:c)(:c(:c(-N)))
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r_glide_XP_RotPenal
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has source: egfr plnt.sdf
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C2SP2
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DSSTox_FileID
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STRUCTURE_ChemicalName_IUPAC
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STRUCTURE_InChIKey
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has source: ambit2 61082.sdf

Feature created as prediction feature for the RBF NN model http://opentox.ntua.gr:8080/model/d80895f4-cdec-4719-91ac-b915b92307d2
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TargetSites_Mouse_Male
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has source: ambit2 21699.sdf

High °C
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has source: Default+property+reference
type: Feature

TUM_gSpan_C(C(O)(=CC=CC))(=C)
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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net.bioclipse.InChI
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r_i_glide_gscore
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type: Feature

TUM_FTM_c(-N(-C(-C)(=O)))(:c)(:c(:c))
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C3SP2
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DSSTox_RID
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type: Feature

TargetSites_Mouse_Male
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TD50_Rat_mg
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STRUCTURE_SMILES
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has source: KIERBL v1a 278 17Feb2009.sdf

TestSubstance_Description
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c5AC-4N
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has source: ambit2 52975.sdf
type: Feature

ALogPS_P
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type: Feature

name
type: NumericFeature
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has source: Default+property+reference
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22200 within [0.0, 1.0]
type: ModelPredictionFeature
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type: Feature

p2p3-2C
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type: Feature

DSSTox_RID
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type: Feature

TestSubstance_CASRN
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STRUCTURE_MolecularWeight
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STRUCTURE_TestedForm_DefinedOrganic
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p1p3-1Br
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type: Feature

IC50_microM
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type: Feature

TUM_gSpan_H(C(C)(=C(C=CCOH)(C)))
type: Feature
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PUBCHEM_COMPOUND_CID
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type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

PC161
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type: Feature

net.bioclipse.fingerprint
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TUM_FTM_c(:c(-C(-C)(-C(-C))))(:c(:c(:c(:c))))
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creator: Default
has source: c(:c(-C(-C)(-C(-C))))(:c(:c(:c(:c))))
units: count

Ki_microM_mean
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has source: KIERBL v1a 278 17Feb2009.sdf
type: Feature

STRUCTURE_InChIKey
type: Feature
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ActivityOutcome_CPDBAS_SingleCellCall
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Endpoint
type: Feature
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TUM_CDK_Wlambda1.unity
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type: Feature

TUM_FTM_C(-c(:c)(:c))(-c(:c)(:c(:c)))
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type: Feature

Se1C4C4ss
type: NumericFeature
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type: Feature

TUM_gSpan_H(C(C(C(=C(H)(C=CCH)))))
type: Feature
creator: Default
has source: gSpan5
units: count

PUBCHEM_IUPAC_SYSTEMATIC_NAME
type: Feature
creator: 93.123.36.100
has source: ambit2 5959.sdf

cdk:Title
type: NumericFeature
creator: 93.123.36.100
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type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.16.108
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ActivityScore_CPDBAS_Hamster
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type: Feature

ALogPS_S
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type: Feature

TUM_CDK_WV.unity
type: NumericFeature
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type: Feature

73682
type: ModelPredictionFeature
creator: Default
type: Feature

p13
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type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 84.45.219.112
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TestSubstance_CASRN
type: Feature
creator: 131.159.28.28
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TUM_CDK_SCH-5
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type: Feature

TUM_FTM_c(:c(:c))(:c(:c(:c)))(:n(:c(:n(:c))))
type: NumericFeature
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has source: c(:c(:c))(:c(:c(:c)))(:n(:c(:n(:c))))
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type: Feature

PUBCHEM_COMPONENT_COUNT
type: NumericFeature
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type: Feature

net.bioclipse.InChI
type: Feature
creator: 193.10.16.108
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TUM_FTM_n(:c(:c(:c(:c(:c(:c))))))(:c(:c(:c(:c(:c(-N)(:n))))))
type: NumericFeature
creator: Default
has source: n(:c(:c(:c(:c(:c(:c))))))(:c(:c(:c(:c(:c(-N)(:n))))))
units: count
type: Feature

RECORDNR
type: Feature
creator: 146.107.60.59
has source: ambit2 39763.sdf

TUM_CDK_WD.unity
type: NumericFeature
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type: Feature

73683
type: ModelPredictionFeature
creator: Default
type: Feature

SdNH
type: NumericFeature
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type: Feature

net.bioclipse.InChI
type: Feature
creator: 84.45.219.112
has source: ambit2 19713.sdf

Ames test categorisation
type: Feature
creator: 130.238.45.4
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STRUCTURE_InChIKey
type: Feature
creator: 131.159.28.28
has source: ambit2 53149.sdf

ChemicalPage_URL
type: Feature
creator: 131.159.28.28
has source: ambit2 22215.sdf

TD50_Rat_mg
type: NumericFeature
creator: 131.159.28.28
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type: Feature

TUM_CDK_khs.ssPH
type: NumericFeature
creator: 131.159.28.28
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type: Feature

TUM_JOELIB2_GlobalTopologicalChargeIndex
type: Feature
creator: Default
has source: GlobalTopologicalChargeIndex

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.16.108
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ActivityOutcome_CPDBAS_Dog_Primates
type: Feature
creator: 131.159.28.28
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p2c5
type: NumericFeature
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type: Feature

TUM_CDK_Weta3.unity
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type: Feature

TUM_FTM_c(:c(:c))(:c(:c(:c)))(:c(:n(:c))(:n(:c(:c))))
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has source: c(:c(:c))(:c(:c(:c)))(:c(:n(:c))(:n(:c(:c))))
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type: Feature

2DACorr_LpEN_7
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type: Feature

cdk:Remark
type: NumericFeature
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type: Feature

73680
type: ModelPredictionFeature
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net.bioclipse.cdk.domain.property.SMILES
type: Feature
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PUBCHEM_BONDANNOTATIONS
type: Feature
creator: 93.123.36.100
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CasRN
type: Feature
creator: 130.238.45.4
has source: ambit2 52027.sdf

TUM_CDK_MDEN-11
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creator: 131.159.28.28
has source: ambit2 22215.sdf
type: Feature

TD50_Dog_Primates_Note
type: Feature
creator: 131.159.28.28
has source: ambit2 53149.sdf

Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/47b430ce-a612-4de6-b98f-6a8dfcb5b0c9
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_JOELIB2_HeteroCycles
type: Feature
creator: Default
has source: HeteroCycles
units: count

net.bioclipse.InChI
type: Feature
creator: 193.10.16.108
has source: ambit2 42174.sdf

TargetSites_Rhesus
type: Feature
creator: 131.159.28.28
has source: ambit2 21698.sdf

c5AC-4O
type: NumericFeature
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type: Feature

TUM_FTM_c(:c(:c(:c(:c))))(:c(:c)(:c(:c(:c))))(:c(:n))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c(:c))))(:c(:c)(:c(:c(:c))))(:c(:n))
units: count
type: Feature

ALogPS_S
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39742.sdf
type: Feature

Infective-50
type: NumericFeature
creator: 146.107.218.40
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type: Feature

73681
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_CDK_WT.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29328.sdf
type: Feature

PUBCHEM_IUPAC_CAS_NAME
type: Feature
creator: 93.123.36.100
has source: ambit2 5959.sdf

net.bioclipse.InChI
type: Feature
creator: 84.45.219.112
has source: ambit2 19712.sdf

DSSTox_RID
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53149.sdf
type: Feature

TUM_CDK_VP-0
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 22215.sdf
type: Feature

ActivityScore_CPDBAS_Mouse
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 64408.sdf
type: Feature

cdk:Title
type: Feature
creator: 93.123.36.100
has source: ambit2 58583.mol

net.bioclipse.InChI
type: Feature
creator: 193.10.16.108
has source: ambit2 42172.sdf

SsF
type: NumericFeature
creator: 194.141.99.28
has source: ambit2 92205.sdf
type: Feature

TUM_JOELIB2_SSKey3DS_FP_43
type: Feature
creator: Default
has source: SSKey3DS

c6A-4O
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

TUM_FTM_c(:c(:c))(:n(:c(-N)))(:n(:c(:c(:c))))
type: NumericFeature
creator: Default
has source: c(:c(:c))(:n(:c(-N)))(:n(:c(:c(:c))))
units: count
type: Feature

VRe1
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

TUM_FTM_c(-C(-C)(-C(-C)(-C(-C))))(:c(:c(:c(-O)(:c(:c)))))
type: Feature
creator: Default
has source: c(-C(-C)(-C(-C)(-C(-C))))(:c(:c(:c(-O)(:c(:c)))))
units: count

TUM_CDK_Wnu2.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29328.sdf
type: Feature

DSSTox_RID
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 61081.sdf
type: Feature

TUM_CDK_khs.sssdAs
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 22215.sdf
type: Feature

fROTB
type: NumericFeature
creator: 132.230.167.146
has source: hfegclnmjscaco2.sdf
type: Feature

cdk:Remark
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39763.sdf
type: Feature

TargetSites_Mouse_Male
type: Feature
creator: 131.159.28.28
has source: ambit2 53149.sdf

i_i_glide_posenum
type: NumericFeature
creator: 93.123.36.100
has source: egfr plnt.sdf
type: Feature

TD50_Mouse_Note
type: Feature
creator: 131.159.28.16
has source: ambit2 64408.sdf

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.16.108
has source: ambit2 42171.sdf

TUM_JOELIB2_SSKey3DS_FP_49
type: Feature
creator: Default
has source: SSKey3DS

SsssCH
type: NumericFeature
creator: 194.141.99.28
has source: ambit2 92205.sdf
type: Feature

p3-1S
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

TUM_FTM_c(:c(:c))(:n(:c(:c(:c))))(:n(:c(-N)(:c)))
type: NumericFeature
creator: Default
has source: c(:c(:c))(:n(:c(:c(:c))))(:n(:c(-N)(:c)))
units: count
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.16.108
has source: ambit2 42172.sdf

TUM_CDK_Weta2.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29328.sdf
type: Feature

Mor29e
type: NumericFeature
creator: 146.107.218.40
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type: Feature

logD
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creator: 132.230.167.146
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type: Feature

ALogPS_S
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39824.sdf
type: Feature

PUBCHEM_MMFF94_ENERGY
type: NumericFeature
creator: 93.123.36.100
has source: egfr plnt.sdf
type: Feature

PUBCHEM_MOLECULAR_WEIGHT
type: NumericFeature
creator: 93.123.36.100
has source: ambit2 5959.sdf
type: Feature

RDF090p
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.16.108
has source: ambit2 42173.sdf

TUM_JOELIB2_SSKey3DS_FP_33
type: Feature
creator: Default
has source: SSKey3DS

73684
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_CDK_Wlambda3.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29328.sdf
type: Feature

3DACorr_LpEN_5
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

TUM_FTM_c(-C(-C(-C)(-C(-C))))(:c(:c(:c(-O))))
type: Feature
creator: Default
has source: c(-C(-C(-C)(-C(-C))))(:c(:c(:c(-O))))
units: count

TUM_CDK_ATSp3
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 22215.sdf
type: Feature

p1p2-3S
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

HCPSA
type: NumericFeature
creator: 132.230.167.146
has source: hfegclnmjscaco2.sdf
type: Feature

cdk:Title
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39763.sdf
type: Feature

PUBCHEM_COORDINATE_TYPE
type: Feature
creator: 93.123.36.100
has source: egfr plnt.sdf

PUBCHEM_MOLECULAR_FORMULA
type: Feature
creator: 93.123.36.100
has source: ambit2 5959.sdf

STRUCTURE_InChI
type: Feature
creator: 131.159.28.16
has source: ambit2 64408.sdf

HTe
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

net.bioclipse.InChI
type: Feature
creator: 193.10.16.108
has source: ambit2 42171.sdf

TUM_JOELIB2_LogP
type: Feature
creator: Default
has source: LogP

SddssS
type: NumericFeature
creator: 194.141.99.28
has source: ambit2 92205.sdf
type: Feature

73685
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_FTM_C(-C(-C))(-C(-C)(-C(-C)))(-c(:c(:c(:c))))
type: Feature
creator: Default
has source: C(-C(-C))(-C(-C)(-C(-C)))(-c(:c(:c(:c))))
units: count

TUM_CDK_nHBAcc
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 22215.sdf
type: Feature

TUM_CDK_Wnu1.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29328.sdf
type: Feature

name
type: Feature
creator: 132.230.167.146
has source: hfegclnmjscaco2.sdf

ALogPS_P
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39763.sdf
type: Feature

Ames test categorisation
type: Feature
creator: 130.238.45.4
has source: ambit2 52031.sdf

TUM_FTM_C(-c(:c)(:c(:c(-N))))(-c(:c)(:c(:c(:c))))
type: NumericFeature
creator: Default
has source: C(-c(:c)(:c(:c(-N))))(-c(:c)(:c(:c(:c))))
units: count
type: Feature

CasRN
type: Feature
creator: 130.238.45.4
has source: ambit2 52031.sdf

TUM_FTM_c(:c(-C(-C)))(:c(-N)(:c(:c)))
type: NumericFeature
creator: Default
has source: c(:c(-C(-C)))(:c(-N)(:c(:c)))
units: count
type: Feature

Activity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29311.sdf
type: Feature

Elumo
type: NumericFeature
has source: ISSCAN Mopac Des2.sdf
type: Feature

TUM_FTM_C(-c(:c(:c(:c(:c(-N))))))(-c(:c(:c(:c(:c(:c))))))
type: NumericFeature
creator: Default
has source: C(-c(:c(:c(:c(:c(-N))))))(-c(:c(:c(:c(:c(:c))))))
units: count
type: Feature

STRUCTURE_ChemicalType
type: Feature
creator: 131.159.28.28
has source: ambit2 21699.sdf

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.16.108
has source: ambit2 42177.sdf

net.bioclipse.InChI
type: Feature
creator: 193.10.16.108
has source: ambit2 42176.sdf

TUM_FTM_c(-C(-c(:c)(:c)))(:c(:c(-N)(:c)))
type: NumericFeature
creator: Default
has source: c(-C(-c(:c)(:c)))(:c(:c(-N)(:c)))
units: count
type: Feature

Ames test categorisation
type: Feature
creator: 130.238.45.4
has source: ambit2 52032.sdf

TUM_CDK_nB
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29311.sdf
type: Feature

TUM_FTM_c(:c(:c(:c(-N))))(:c(-C(-c(:c(:c))(:c(:c))))(:c))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c(-N))))(:c(-C(-c(:c(:c))(:c(:c))))(:c))
units: count
type: Feature

net.bioclipse.InChI
type: Feature
creator: 193.10.16.108
has source: ambit2 42175.sdf

CasRN
type: Feature
creator: 130.238.45.4
has source: ambit2 52032.sdf

TUM_FTM_C(-c(:c)(:c(:c(-N))))(-c(:c(:c))(:c(:c(:c))))
type: NumericFeature
creator: Default
has source: C(-c(:c)(:c(:c(-N))))(-c(:c(:c))(:c(:c(:c))))
units: count
type: Feature

TUM_CDK_Wlambda2.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29311.sdf
type: Feature

Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/ed1db6b9-cfe8-46d3-ac26-3f0ff13d7afc
type: ModelPredictionFeature
creator: Default
type: Feature

MullikenElectronegativity
type: NumericFeature
has source: ISSCAN Mopac Des2.sdf
type: Feature

TUM_FTM_c(-C(-c(:c)(:c(-C)(:c))))(:c(:c(-N)(:c(:c))))
type: NumericFeature
creator: Default
has source: c(-C(-c(:c)(:c(-C)(:c))))(:c(:c(-N)(:c(:c))))
units: count
type: Feature

TUM_CDK_WA.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29311.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel kNN 94
type: Feature

TUM_FTM_c(:c(:c))(:c(-N)(:c(-C)(:c)))
type: NumericFeature
creator: 131.159.28.7
has source: ambit2 2155.sdf
type: Feature

TUM_FTM_C(-C)(-c(:c)(:c))(=N(-C))
type: NumericFeature
creator: 131.159.28.7
has source: ambit2 2155.sdf
type: Feature

Canc
type: NumericFeature
has source: ISSCAN Mopac Des2.sdf
type: Feature

TUM_FTM_C(-c(:c(:c(:c))))(-c(:c)(:c(-C)(:c)))
type: NumericFeature
creator: Default
has source: C(-c(:c(:c(:c))))(-c(:c)(:c(-C)(:c)))
units: count
type: Feature

TUM_CDK_WK.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29311.sdf
type: Feature

Ames test categorisation
type: Feature
creator: 130.238.45.4
has source: ambit2 52033.sdf

TUM_FTM_C(-c(:c(:c(:c))))(-c(:c(:c(:c(:c)))))
type: NumericFeature
creator: 131.159.28.7
has source: ambit2 2155.sdf
type: Feature

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Ehomo
type: NumericFeature
has source: ISSCAN Mopac Des2.sdf
type: Feature

G(S..P)
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

net.bioclipse.InChI
type: Feature
creator: 84.45.219.112
has source: ambit2 19728.sdf

CasRN
type: Feature
creator: 130.238.45.4
has source: ambit2 52033.sdf

TUM_CDK_Wlambda1.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 29311.sdf
type: Feature

HeatOfFormation
type: NumericFeature
has source: ISSCAN Mopac Des2.sdf
type: Feature

PJI3
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel kNN 95
type: Feature

net.bioclipse.InChI
type: Feature
creator: 84.45.219.112
has source: ambit2 19727.sdf

net.bioclipse.fingerprint
type: Feature
creator: 62.232.64.101
has source: ambit2 52787.sdf

r_glide_res:A572_vdw
type: NumericFeature
creator: 93.123.36.100
has source: egfr mo.sdf
type: Feature

TD50_Mouse_Note
type: Feature
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C(C(CCC)C(CCC)C(CC-H-H))
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TUM_FTM_C(-C)(-C(-C)(-C(-C)))(-c(:c(:c))(:c(:c)))
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WtOfEvidence_Cancer_Concern
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Jhete
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TUM_FTM_c(:c(:c))(:c(:c))
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CCCO#CCCO
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net.bioclipse.InChI
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PUBCHEM_IUPAC_INCHI
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net.bioclipse.fingerprint
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cdk:Title
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PUBCHEM_MMFF94_PARTIAL_CHARGES
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-H(-S(-H-C))
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TUM_FTM_c(-O)(:c(:c))(:c(:c))
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-C(-H(-C)-C(-H-H-H-C)-C(-C-N-O)-N(-H-C-C))
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CIC1
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net.bioclipse.InChI
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TUM_FTM_c(-C)(:c(-N))
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Inhalation_PrecursorEffect_TumorType
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PUBCHEM_CACTVS_HBOND_ACCEPTOR
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net.bioclipse.fingerprint
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CC(=O)CC(=O)C
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PUBCHEM_MOLECULAR_FORMULA
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STRUCTURE_ChemicalType
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DSSTox_Generic_SID
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-C(-H(-C)-C(C-H-C)-C(-C-N-O))
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Vs
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TUM_FTM_c(-C(-C))(:c(-N))(:c(:c))
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net.bioclipse.InChI
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PUBCHEM_CACTVS_ROTATABLE_BOND
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type: Feature

i_i_glide_posenum
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type: Feature

TargetSites_Hamster_Female
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TUM_FTM_C(-C(-C)(-C(-C)))(-c(:c(:c))(:c(:c(:c))))
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net.bioclipse.fingerprint
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-H(-C(-H-H-H-S))
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Species
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ALogPS_logP
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has source: ambit2 36492.sdf
type: Feature

TargetSites_Dog
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net.bioclipse.InChI
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TUM_FTM_C(-N)
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has source: ambit2 2155.sdf
type: Feature

PUBCHEM_IUPAC_CAS_NAME
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O=C(c1ccccc1)CC(=O)C
type: ModelPredictionFeature
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type: Feature

ActivityOutcome_CPDBAS_Dog_Primates
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has source: ambit2 63149.sdf

PUBCHEM_MOLECULAR_WEIGHT
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type: Feature

CNC#CNC
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TUM_FTM_c(-N(-C))(:c(:c(:c)))
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type: Feature

net.bioclipse.fingerprint
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N(C(CCN)C(CN-H))
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X5
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has source: ambit2 36513.sdf
type: Feature

net.bioclipse.InChI
type: Feature
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/f7f266bd-f74e-4453-a8b4-a489d94d0e6d
type: ModelPredictionFeature
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TUM_FTM_c(-C(-c(:c)(:c(:c))))(:c(:c(-N)(:c(:c))))
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type: Feature

DSSTox_Generic_SID
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has source: KIERBL v1a 278 17Feb2009.sdf
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Cc1cccc(c1)C
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type: Feature

ActivityOutcome_CPDBAS_Hamster
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PUBCHEM_COORDINATE_TYPE
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TUM_FTM_C(-c(:c))(-c(:c)(:c))
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type: Feature

net.bioclipse.fingerprint
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has source: ambit2 52795.sdf

nArOCON
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has source: ambit2 36492.sdf
type: Feature

net.bioclipse.InChI
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C(C(CCCC)C(CN-H-H)-H(C)-H(C))
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cdk:Title
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ActivityOutcome_KIERBL
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has source: KIERBL v1a 278 17Feb2009.sdf
type: Feature

C=CNC1=CC=CC=C1#C%3DCNC1%3DCC%3DCC%3DC1
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/f84fdb9f-ee7f-4718-b444-247a849f2370
type: ModelPredictionFeature
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TUM_FTM_C(-c(:c(:c))(:c(:c(:c))))(-c(:c(:c(-N)))(:c(:c(:c))))
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has source: C(-c(:c(:c))(:c(:c(:c))))(-c(:c(:c(-N)))(:c(:c(:c))))
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type: Feature

TD50_Mouse_mmol
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has source: ambit2 63149.sdf
type: Feature

PUBCHEM_CACTVS_TAUTO_COUNT
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has source: 16193843.sdf
type: Feature

CasRN
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has source: ambit2 52030.sdf

net.bioclipse.fingerprint
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CCC=CC=CC
type: ModelPredictionFeature
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type: Feature

TUM_FTM_C(-c(:c(:c(-N)(:c))))(-c(:c)(:c(-C)))
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has source: C(-c(:c(:c(-N)(:c))))(-c(:c)(:c(-C)))
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type: Feature

RGyr
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has source: ambit2 36513.sdf
type: Feature

TUM_FTM_C(-c(:c)(:c(:c)))(-c(:c(:c))(:c(:c(:c))))
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has source: ambit2 2155.sdf
type: Feature

C=CC=O#C%3DCC%3DO
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type: NumericFeature
type: Feature

cdk:Title
type: Feature
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has source: ambit2 29327.sdf

STRUCTURE_SMILES
type: Feature
creator: http://www.epa.gov/NCCT/dsstox/sdf_iristr.html
has source: IRISTR v1b 544 15Feb2008.sdf

TD50_Mouse_mg
type: NumericFeature
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has source: ambit2 63149.sdf
type: Feature

O=C(c1cc(ccc1C)C)CC(=O)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

PUBCHEM_BOND_UDEF_STEREO_COUNT
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type: Feature

r_i_glide_einternal
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has source: egfr mo.sdf
type: Feature

net.bioclipse.fingerprint
type: Feature
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has source: ambit2 52797.sdf

TUM_FTM_C(-c(:c(:c(:c(:c)))))(-c(:c(:c(-N)))(:c(:c(:c))))
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has source: C(-c(:c(:c(:c(:c)))))(-c(:c(:c(-N)))(:c(:c(:c))))
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type: Feature

2DACorr_SigChg_1
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has source: ambit2 36492.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
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has source: ambit2 29327.sdf

TUM_FTM_C(-c(:c(:c(:c))))(-c(:c(:c))(:c(:c(:c))))
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has source: ambit2 2155.sdf
type: Feature

OCCCC#OCCCC
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type: Feature

StandardError_Ki_n2
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has source: KIERBL v1a 278 17Feb2009.sdf
type: Feature

C=CC1=CC=CC=C1#C%3DCC1%3DCC%3DCC%3DC1
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type: NumericFeature
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 84.45.219.112
has source: ambit2 19728.sdf

PUBCHEM_IUPAC_OPENEYE_NAME
type: Feature
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has source: 16193843.sdf

C(=CC(=CC)CCCC)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

STRUCTURE_ChemicalName_IUPAC
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creator: 131.159.28.16
has source: ambit2 64407.sdf

TUM_FTM_c(:c(:c(:c)))(:c(-C(-C)(-C(-C)(-C)))(:c))
type: Feature
creator: Default
has source: c(:c(:c(:c)))(:c(-C(-C)(-C(-C)(-C)))(:c))
units: count

PUBCHEM_OPENEYE_CAN_SMILES
type: Feature
creator: 93.123.36.100
has source: C:\Documents+and+Settings\fenila\Desktop\CID 4908365.sdf

cdk:Title
type: Feature
creator: 193.62.205.224
has source: ambit2 29326.sdf

RECORDNR
type: Feature
creator: 146.107.60.59
has source: ambit2 39868.sdf

TUM_CDK_khs.sssCH
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

NN=O#NN%3DO
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

PUBCHEM_ATOM_DEF_STEREO_COUNT
type: NumericFeature
creator: 93.123.36.100
has source: 16193843.sdf
type: Feature

C=CC=CCCCC=O
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

DSSTox_CID
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 64407.sdf
type: Feature

TD50_Dog_mg
type: Feature
creator: 131.159.28.16
has source: ambit2 64407.sdf

TD50_Mouse_mg
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 61082.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.62.205.224
has source: ambit2 29326.sdf

PUBCHEM_CACTVS_COMPLEXITY
type: NumericFeature
creator: 93.123.36.100
has source: C:\Documents+and+Settings\fenila\Desktop\CID 4908365.sdf
type: Feature

cdk:Title
type: NumericFeature
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has source: ambit2 39868.sdf
type: Feature

TUM_FTM_c(-C(-C)(-C(-C)(-C)))(:c(:c(:c)))
type: Feature
creator: Default
has source: c(-C(-C)(-C(-C)(-C)))(:c(:c(:c)))
units: count

TUM_CDK_khs.sSiH3
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

73655
type: ModelPredictionFeature
creator: Default
type: Feature

CNC=1C=CC=CC=1#CNC%3D1C%3DCC%3DCC%3D1
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ActivityOutcome_CPDBAS_Rat
type: Feature
creator: 131.159.28.16
has source: ambit2 64407.sdf

c1cccc(c1)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

73652
type: ModelPredictionFeature
creator: Default
type: Feature

PUBCHEM_COMPOUND_CID
type: NumericFeature
creator: 93.123.36.100
has source: C:\Documents+and+Settings\fenila\Desktop\CID 4908365.sdf
type: Feature

ActivityOutcome_CPDBAS_MultiCellCall_Details
type: Feature
creator: 131.159.28.16
has source: ambit2 61082.sdf

TUM_FTM_c(-C(-C(-C)(-C)))(:c(:c(:c(-O))))
type: Feature
creator: Default
has source: c(-C(-C(-C)(-C)))(:c(:c(:c(-O))))
units: count

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.62.205.224
has source: ambit2 29325.sdf

TUM_CDK_SPC-5
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

CC=CC(O)=C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/2051f675-0817-4e8a-a9c3-74031c577c49.Find+maximum+common+substructures+of+a+dataset
type: NumericFeature
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

CNC(C)=O#CNC%28C%29%3DO
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

PUBCHEM_TOTAL_CHARGE
type: NumericFeature
creator: 93.123.36.100
has source: 16193843.sdf
type: Feature

NTP_TechnicalReport
type: Feature
creator: 131.159.28.16
has source: ambit2 64407.sdf

C=C(C)CCC
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

TUM_FTM_C(-C(-C))(-C(-c(:c)(:c)))
type: Feature
creator: Default
has source: C(-C(-C))(-C(-c(:c)(:c)))
units: count

PUBCHEM_COMPOUND_CANONICALIZED
type: NumericFeature
creator: 93.123.36.100
has source: C:\Documents+and+Settings\fenila\Desktop\CID 4908365.sdf
type: Feature

STRUCTURE_Shown
type: Feature
creator: 131.159.28.16
has source: ambit2 61082.sdf

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.62.205.224
has source: ambit2 29323.sdf

ALogPS_S
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39868.sdf
type: Feature

C=CN
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/3d4b65db-a41b-44b2-be36-9f8f3f2ed486.Find+maximum+common+substructures+of+a+dataset
type: NumericFeature
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22200 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_CDK_BCUTc-1l
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

net.bioclipse.fingerprint
type: Feature
creator: 62.232.64.101
has source: ambit2 52798.sdf

O=CCC=CCC
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

TUM_FTM_c(:c(-N))(:c(:c))
type: NumericFeature
creator: Default
has source: c(:c(-N))(:c(:c))
units: count
type: Feature

TUM_FTM_C(-C(-C))(-C(-C)(-C))(-c(:c(:c))(:c(:c)))
type: Feature
creator: Default
has source: C(-C(-C))(-C(-C)(-C))(-c(:c(:c))(:c(:c)))
units: count

STRUCTURE_ChemicalType
type: Feature
creator: http://www.epa.gov/NCCT/dsstox/sdf_kierbl.html
has source: KIERBL v1a 278 17Feb2009.sdf

cdk:Remark
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 39889.sdf
type: Feature

TUM_FTM_C(-c(:c(:c))(:c(:c(:c))))(-c(:c(:c))(:c(:c(:c))))
type: NumericFeature
creator: Default
has source: C(-c(:c(:c))(:c(:c(:c))))(-c(:c(:c))(:c(:c(:c))))
units: count
type: Feature

TargetSites_Mouse_Female
type: Feature
creator: 131.159.28.28
has source: ambit2 63149.sdf

73658
type: ModelPredictionFeature
creator: Default
type: Feature

PUBCHEM_CACTVS_SUBSKEYS
type: Feature
creator: 93.123.36.100
has source: C:\Documents+and+Settings\fenila\Desktop\CID 4908365.sdf

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

net.bioclipse.fingerprint
type: Feature
creator: 62.232.64.101
has source: ambit2 52799.sdf

N(C(CCN)C(CN-O)-C(N-H-H-C))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

c1cc(ccc1)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

Predicted http://apps.ideaconsult.net:8080/ambit2/feature/22202 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_FTM_C(-c(:c(:c(:c))))(-c(:c(:c(:c(:c)))))
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TUM_FTM_c(:c(-C))(:c(:c))
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TUM_CDK_khs.aaNH
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net.bioclipse.fingerprint
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TUM_FTM_c(-C(-c(:c(:c))))(:c(:c(:c(:c(:c)))))
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TUM_FTM_c(:c(:c))(:c(-C)(:c(:c)))
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C(C(CC-H)C(CC-O)-H(C))
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net.bioclipse.cdk.domain.property.SMILES
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/88cf4d1f-07c7-4c4b-8d16-b228c79affa3
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/75bb35e9-7685-430b-9c72-1d4e8199af17
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/f3222feb-886f-445c-be1a-11f119b7ebb6
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/ac5f5209-90eb-43d2-8a68-d4c6392ff2c0
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Feature created as prediction feature for the RBF NN model http://alphaville:8080/model/f7a6d1aa-e1c6-47d7-8121-196844a6e966
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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C(C(CC-H-H)C(CN-H-H)-H(C)-H(C))
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TUM_FTM_c(-C(-c(:c)(:c(:c))))(:c(:c(:c(:c))))
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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TUM_FTM_c(-C(-C)(-C(-C)(-C(-C))))(:c)(:c(:c(:c(-O))))
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22200 within [0.0, 1.0]
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has source: ambit2 61082.sdf
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TUM_CDK_SCH-3
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
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PUBCHEM_IUPAC_TRADITIONAL_NAME
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TargetSites_Mouse_Male
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cdk:Title
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Se1C2O2ss
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has source: ambit2 58539.sdf
type: Feature

TUM_CDK_SPC-6
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CC.C=C
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net.bioclipse.fingerprint
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C=CCCCCC
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TUM_FTM_c(-C(-C(-C)(-C(-C))))(:c(:c))(:c(:c(:c(-O))))
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PUBCHEM_IUPAC_NAME
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cdk:Title
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ActivityOutcome_CPDBAS_Mouse
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has source: ambit2 61082.sdf

Se1C3S4sd
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has source: ambit2 58539.sdf
type: Feature

TUM_FTM_c(:c(:c(-N)))(:c(:c(:c)))
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has source: ambit2 2155.sdf
type: Feature

C=CC=C(C)C=N
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TUM_CDK_C3SP2
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22202 within [0.0, 1.0]
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22202 within [0.0, 1.0]
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TargetSites_Rhesus
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CC(=CC)CCCC
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TUM_FTM_C(-C(-C)(-C(-C)))(-c(:c(:c))(:c(:c)))
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type: Feature

Inhalation_UnitRisk_microg_per_m3
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CCC=1C=CC=CC=1#CCC%3D1C%3DCC%3DCC%3D1
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22198 within [0.0, 1.0]
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TUM_FTM_C(-c(:c(:c(:c(:c)))))(-c(:c(:c))(:c(:c(-N)(:c))))
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TD50_Mouse_mmol
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PUBCHEM_HEAVY_ATOM_COUNT
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TUM_FTM_c(-C(-C(-C)))(:c)(:c(:c(:c)))
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type: Feature

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TUM_JOELIB2_SSKey3DS_FP_45
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TUM_FTM_c(-c(:c(:c))(:c(:c)))(:c)(:c(:c(:c)))
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
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cdk:Formula
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TUM_FTM_c(:c(:c))(:n(:c(:c(:c))))(:n(:c(-N)(:c(:c))))
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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TUM_FTM_c(:c(:c(:c)))(:c(-c(:c(:c)))(:c))
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TUM_JOELIB2_SSKey3DS_FP_10
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TUM_FTM_C(=O)
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Se1C1O2ss
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CBr#CBr
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TUM_FTM_c(-c(:c)(:c(:c)))(:c)(:c(:c))
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TUM_JOELIB2_SSKey3DS_FP_13
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DRUGBANK_MOLECULAR_FORMULA
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ActivityOutcome_CPDBAS_Mutagenicity
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STRUCTURE_InChIKey
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ActivityOutcome_CPDBAS_Mutagenicity
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CAS
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c5A-6F
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TUM_FTM_c(:c)(:c(:c))(:c(:c(:c))(:c(:c)))
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TUM_FTM_c(:c)(:c(:c))
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TUM_FTM_c(-C(-c(:c(:c))(:c(:c))))(:c(:c(:c(:c))))
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net.bioclipse.InChI
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STRUCTURE_Formula
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TUM_FTM_c(-c(:c(:c)))(:c(:c(:c)))
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DRUGBANK_MOLECULAR_WEIGHT
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fish age
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p2-1I
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TUM_FTM_c(:c(:c))(:c(:c))
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Feature created as prediction feature for SVM model http://localhost:3000/model/59ce8c4d-c9d2-4b04-ae37-e75529d1927b
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TUM_FTM_C(-c(:c))(-c(:c)(:c))
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/671098 endpoint prediction
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Feature created as prediction feature for SVM model http://opentox.ntua.gr:8080/model/9fc5c53f-6051-4572-84cd-e81fb41e50a5
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net.bioclipse.InChI
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STRUCTURE_SMILES
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TUM_CDK_SPC-4
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r_glide_res:9_vdw
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NTP_TechnicalReport
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p6-3O
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SMILES
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CCNCC#CCNCC
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type: Feature

TUM_CDK_khs.dS
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TUM_JOELIB2_SSKey3DS_FP_24
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CCCN
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TargetSites_Rat_Male
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net.bioclipse.cdk.domain.property.SMILES
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TUM_CDK_PPSA-2
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TUM_JOELIB2_NumberOfHal
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TD50_Rat_Note
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Num_Atoms
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TD50_Mouse_Note
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CCOC1=CC(O)=CC=C1(C)#CCOC1%3DCC%28O%29%3DCC%3DC1%28C%29
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O=CCNC(=O)C
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Log P (XLogP3-AA)
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type: Feature

TUM_CDK_khs.ssSe
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TUM_JOELIB2_SSKey3DS_FP_34
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TargetSites_Hamster_BothSexes
type: Feature
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TUM_CDK_WTPT-5
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net.bioclipse.InChI
type: Feature
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TD50_Dog_Primates_Note
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r_glide_res:23_coul
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type: Feature

EINECS_Name
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ActivityOutcome_CPDBAS_MultiCellCall_Details
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CS(=O)CCCN
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CCC#CCC
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type: Feature
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TUM_CDK_TopoPSA
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TUM_CDK_VP-1
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net.bioclipse.InChI
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ChemicalNote
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SMILES (Canonical)
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ActivityOutcome_CPDBAS_Rat
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r_i_glide_ligand_efficiency
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type: Feature

O=C(C=C)C#O%3DC%28C%3DC%29C
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InChI (Standard)
type: Feature
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TUM_CDK_MDEO-11
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net.bioclipse.cdk.domain.property.SMILES
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O=CCNC(=O)C
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net.bioclipse.InChI
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TargetSites_Rhesus
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STRUCTURE_SMILES
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net.bioclipse.cdk.domain.property.SMILES
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CNCCC
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STRUCTURE_ChemicalType
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c6A-1N
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c6A
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N=O#N%3DO
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Leverage
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cdk:Formula
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DSSTox_RID
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TUM_JOELIB2_SSKey3DS_FP_9
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net.bioclipse.cdk.domain.property.SMILES
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TargetSites_Mouse_Female
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Cc1ncc[nH]1
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Se1C3C3ad
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net.bioclipse.cdk.domain.property.SMILES
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C1=CC=C(OC)C=C1#C1%3DCC%3DC%28OC%29C%3DC1
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TUM_CDK_apol
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net.bioclipse.fingerprint
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TestSubstance_CASRN
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CN=CNC
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ActivityOutcome_CPDBAS_Hamster
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net.bioclipse.InChI
type: Feature
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TargetSites_Hamster_Female
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TargetSites_Dog
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p3-1Cl
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OCCN(C)C
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CN#CN
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TUM_JOELIB2_SSKey3DS_FP_3
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/22200 endpoint prediction
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type: Feature

TargetSites_Mouse_Female
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ActivityOutcome_CPDBAS_Dog_Primates
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net.bioclipse.cdk.domain.property.SMILES
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Se2C3N1ss
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STRUCTURE_ChemicalType
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NC(=CC=C)c1ccccc1
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CC(CO)N(C)CC
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TUM_JOELIB2_SSKey3DS_FP_6
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/22200 endpoint prediction
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type: Feature

ACCH
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type: Feature

TUM_FTM_c(:c(:c)(:c))(:n(:c))(:n(:c(-N)(:c)))
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type: Feature

TUM_CDK_khs.sSeH
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type: Feature

NTP_TechnicalReport
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type: Feature

NC(CSC)C(=O)O
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type: Feature

InChI
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TUM_FTM_c(:c)(:c(:c(:c)))(:c(:c)(:c(:c(:c))))
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type: Feature

DONH
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type: Feature

r_glide_res:28_Eint
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type: Feature

Se1C3I1s
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type: Feature

TUM_CDK_GRAV-6
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type: Feature

Molecular_Formula
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STRUCTURE_ChemicalName_IUPAC
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creator: 131.159.28.28

cdk:Title
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type: Feature

ROTB
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type: Feature

net.bioclipse.InChI
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Mor19u
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type: Feature

DSSTox_CID
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type: Feature

p1p1-1S
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type: Feature

TUM_CDK_khs.sssSiH
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type: Feature

TUM_CDK_VC-5
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TUM_FTM_c(:n(:c(-N)(:c)))(:n(:c(:c)(:c(:c))))
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type: Feature

ROTB
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type: Feature

net.bioclipse.cdk.domain.property.SMILES
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creator: 193.62.205.224
has source: ambit2 30083.sdf

BELm6
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type: Feature

Se1C3N3aa
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has source: ambit2 58539.sdf
type: Feature

Num_NegativeAtoms
type: Feature
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TUM_FTM_c(:c)(:n(:c(-N)))(:n(:c(:c)(:c)))
type: NumericFeature
creator: Default
has source: c(:c)(:n(:c(-N)))(:n(:c(:c)(:c)))
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type: Feature

SMILES
type: Feature
creator: 130.229.13.207
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TUM_CDK_khs.tsC
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type: Feature

TPS
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type: Feature

TUM_JOELIB2_AcidicGroups
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type: Feature

FormalCharge
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creator: http://ambit.sourceforge.net
has source: Default+property+reference

STRUCTURE_InChIKey
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creator: 131.159.28.28

s_m_entry_name
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creator: 93.123.36.100
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type: Feature

C-028
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has source: ambit2 36513.sdf
type: Feature

net.bioclipse.InChI
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creator: 212.233.140.71
has source: ambit2 60264.sdf

net.bioclipse.InChI
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creator: 130.229.13.207
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NC(=O)C
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TUM_JOELIB2_NumberOfCl
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type: Feature

InChI
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

ActivityScore_CPDBAS_Mouse
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creator: 131.159.28.28
type: Feature

s_ionizer_Ion_centers
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type: Feature

SP20
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type: Feature

TUM_CDK_apol
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

AHR nearest neighbour
type: Feature
creator: 130.229.13.207
has source: ambit2 5184.sdf

TUM_FTM_c(:c)(:c(:c(:c(:c))))(:c(:n)(:n(:c(:c))))
type: NumericFeature
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type: Feature

NC(CSC)C(=O)O
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type: Feature

G1p
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type: Feature

TUM_JOELIB2_SSKey3DS_FP_44
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type: Feature

TUM_CDK_SC-5
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creator: Default
has source: ChiClusterDescriptor
type: Feature

ActivityOutcome_CPDBAS_Mutagenicity
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creator: 131.159.28.28

r_glide_res:5_vdw
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type: Feature

TUM_CDK_C2SP3
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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has source: TUMOpenToxModel kNN 137
type: Feature

ActivityOutcome_CPDBAS_Rat
type: Feature
creator: 131.159.28.28

TUM_CDK_khs.ssBH
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TUM_CDK_WD.unity
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creator: 131.159.28.28
has source: ambit2 28683.sdf
type: Feature

CC(CC)NC
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type: Feature

C=CC=CCCCC#C%3DCC%3DCCCCC
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

VEZ2
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creator: 146.107.218.27
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type: Feature

TUM_JOELIB2_MolarRefractivity
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creator: Default
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type: Feature

CoordDimension
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

r_i_docking_score
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has source: s14 duke final.sdf
type: Feature

TUM_CDK_WPSA-2
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creator: Default
has source: CPSADescriptor
type: Feature

TD50_Cynomolgus_mg
type: Feature
creator: 131.159.28.28

TUM_CDK_Wnu1.unity
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has source: ambit2 28683.sdf
type: Feature

TUM_CDK_khs.sCH3
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creator: 131.159.28.28
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type: Feature

NC(=O)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/2051f675-0817-4e8a-a9c3-74031c577c49.Find+maximum+common+substructures+of+a+dataset
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net.bioclipse.cdk.domain.property.SMILES
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CCOC#CCOC
type: ModelPredictionFeature
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CCCCC
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CC=CC(=CCC)N=C#CC%3DCC%28%3DCCC%29N%3DC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ActivityOutcome_CPDBAS_SingleCellCall
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

TUM_CDK_VPC-5
type: Feature
creator: Default
has source: ChiPathClusterDescriptor

IUPAC Name (Traditional)
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

IUPAC Name (Systematic)
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

ActivityScore_CPDBAS_Mouse
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53117.sdf
type: Feature

Se1C1H1d
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

ATG_HSE_CIS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

Quality_Label
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

688289
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

OCC#OCC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Molecular Weight
type: NumericFeature
creator: 115.240.59.61
has source: ambit2 39676.sdf
type: Feature

TUM_CDK_GRAVH-1
type: Feature
creator: Default
has source: GravitationalIndexDescriptor

CC=C(C)NCCC
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/2051f675-0817-4e8a-a9c3-74031c577c49.Find+maximum+common+substructures+of+a+dataset
type: NumericFeature
type: Feature

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

ATG_RXRa_TRANS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

IUPAC Name (CAS-like Style)
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

TD50_Mouse_mmol
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53117.sdf
type: Feature

Num_StereoBonds
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

[14N]([12C])[12C]#%5B14N%5D%28%5B12C%5D%29%5B12C%5D
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

C=CC(=C)C#C%3DCC%28%3DC%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_Kier3
type: Feature
creator: Default
has source: KappaShapeIndicesDescriptor

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

STRUCTURE_Shown
type: Feature
creator: 131.159.28.28
has source: ambit2 53117.sdf

TargetSites_Rhesus
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

ATG_ISRE_CIS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

C=CC=CC(C=C)=CC
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/2051f675-0817-4e8a-a9c3-74031c577c49.Find+maximum+common+substructures+of+a+dataset
type: NumericFeature
type: Feature

Num_TrueStereoAtoms
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

p1p1p2-1O
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

CNC=CC#CNC%3DCC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Leverage
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6448f685-df9a-4232-b492-2968d7fef65c.Leverage
type: Feature

cdk:Formula
type: Feature
creator: 83.251.103.110
has source: ambit2 69624.sdf

TUM_CDK_GRAV-5
type: Feature
creator: Default
has source: GravitationalIndexDescriptor

O=[N+]([O-])C1=CC=CC=C1#O%3D%5BN%2B%5D%28%5BO-%5D%29C1%3DCC%3DCC%3DC1
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TargetSites_Hamster_Female
type: Feature
creator: 131.159.28.16
has source: ambit2 64237.sdf

STRUCTURE_InChI
type: Feature
creator: 131.159.28.28
has source: ambit2 53117.sdf

StudyType
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

ATG_PPARd_TRANS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

c6A-3C
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

p2p5
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

C=CN=C#C%3DCN%3DC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_SC-6
type: Feature
creator: Default
has source: ChiClusterDescriptor

CC=CNCC=CC=C#CC%3DCNCC%3DCC%3DC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ActivityOutcome_CPDBAS_Hamster
type: Feature
creator: 131.159.28.16
has source: ambit2 64237.sdf

TD50_Rat_mg
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53117.sdf
type: Feature

STRUCTURE_TestedForm_DefinedOrganic
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

p1p3-1F
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

STRUCTURE_MolecularWeight
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 64238.sdf
type: Feature

Se1C1H1s
type: NumericFeature
creator: 146.107.60.59
has source: ambit2 64503.sdf
type: Feature

TUM_CDK_C2SP2
type: Feature
creator: Default
has source: CarbonTypesDescriptor

CN(C)C#CN%28C%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ActivityOutcome_CPDBAS_Mouse
type: Feature
creator: 131.159.28.28
has source: ambit2 53117.sdf

Endpoint
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

Se1H1N1d
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

net.bioclipse.InChI
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

AppDomain_Leverage
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6448f685-df9a-4232-b492-2968d7fef65c.Leverage
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 83.251.103.110
has source: ambit2 69624.sdf

TUM_CDK_WTPT-2
type: Feature
creator: Default
has source: WeightedPathDescriptor

TD50_Rat_Note
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

TUM_FTM_c(:c(:c))(:c(:c(:c)))(:n(:c(:c(:c))(:n(:c))))
type: NumericFeature
creator: Default
has source: c(:c(:c))(:c(:c(:c)))(:n(:c(:c(:c))(:n(:c))))
units: count
type: Feature

ACCH
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52320.sdf
type: Feature

cdk:Title
type: Feature
creator: 93.123.36.100
has source: ambit2 38685.mol

STRUCTURE_Formula
type: Feature
creator: 131.159.28.28

TUM_CDK_LOBMAX
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

C[N+]#C%5BN%2B%5D
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_FTM_c(-N)(:c)(:n)
type: NumericFeature
creator: Default
has source: c(-N)(:c)(:n)
units: count
type: Feature

LOGP
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52320.sdf
type: Feature

HATS2u
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

RDF145m
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

TD50_Dog_Primates_Note
type: Feature
creator: 131.159.28.28

TUM_CDK_WTPT-1
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

CCNCC#CCNCC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

IDNUMBER
type: Feature
creator: 62.177.154.82
has source: ambit2 52320.sdf

SMILES
type: Feature
creator: 130.229.13.207
has source: ambit2 5588.sdf

c4ABC-5F
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

3DACorr_PiChg_12
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

TUM_CDK_WPSA-1
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

TargetSites_Mouse_Male
type: Feature
creator: 131.159.28.28

TUM_FTM_c(:c(:c(:c(:c))))(:n(:c(:c(:c))(:n)))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c(:c))))(:n(:c(:c(:c))(:n)))
units: count
type: Feature

CCC#CCC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_FTM_c(:c(:c(:c))(:c(:n)))(:c(:n(:c(-N))))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c))(:c(:n)))(:c(:n(:c(-N))))
units: count
type: Feature

cdk:Title
type: NumericFeature
creator: 130.229.13.207
has source: ambit2 5588.sdf
type: Feature

DSSTox_RID
type: NumericFeature
creator: 131.159.28.28
type: Feature

Se1C2S4sd
type: NumericFeature
creator: 146.107.218.16
has source: ambit2 58539.sdf
type: Feature

TUM_CDK_ATSm5
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Message_Name
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

H3m
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

TUM_FTM_c(:c(:c(:c(-N)(:n))))(:c(:c(:c(:c)))(:c(:c)(:n)))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c(-N)(:n))))(:c(:c(:c(:c)))(:c(:c)(:n)))
units: count
type: Feature

C=1C=C(C(=CC=1)N)C#C%3D1C%3DC%28C%28%3DCC%3D1%29N%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ATG_E_Box_CIS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

STRUCTURE_TestedForm_DefinedOrganic
type: Feature
creator: 131.159.28.28

BEHv3
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

InChI
type: Feature
creator: 130.229.13.207
has source: ambit2 5588.sdf

688287
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_geomShape
type: NumericFeature
creator: Default
has source: PetitjeanShapeIndexDescriptor
type: Feature

EEig15r
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/671124 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel LoMoGraph 25
type: NumericFeature
type: Feature

TUM_FTM_c(:c(:c)(:c(:c)))(:n(:c))(:n(:c(-N)(:c)))
type: NumericFeature
creator: Default
has source: c(:c(:c)(:c(:c)))(:n(:c))(:n(:c(-N)(:c)))
units: count
type: Feature

CC=CNCC=CC=C#CC%3DCNCC%3DCC%3DC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ATG_Sox_CIS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

CC=O#CC%3DO
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_topoShape
type: NumericFeature
creator: Default
has source: PetitjeanShapeIndexDescriptor
type: Feature

TargetSites_Cynomolgus
type: Feature
creator: 131.159.28.28

T(I..I)
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

2DACorr_TotChg_11
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

TUM_CDK_Wnu2.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28686.sdf
type: Feature

TUM_FTM_c(:c(:c))(:c(:c))(:n(:c))
type: NumericFeature
creator: Default
has source: c(:c(:c))(:c(:c))(:n(:c))
units: count
type: Feature

691659
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

C=CC=CCCCC#C%3DCC%3DCCCCC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ATG_VDRE_CIS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

IsChiral
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

TestSubstance_Description
type: Feature
creator: 131.159.28.28

w
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

CC(=O)C#CC%28%3DO%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

SIC5
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel kNN 139
type: Feature

TUM_CDK_WD.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28686.sdf
type: Feature

H5u
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

ATG_Myb_CIS
type: NumericFeature
creator: 194.141.0.136
has source: ToxCast Attagene 20091214.txt
type: Feature

CCOC1=CC(O)=CC=C1(C)#CCOC1%3DCC%28O%29%3DCC%3DC1%28C%29
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Num_UnknownStereoBonds
type: Feature
creator: http://ambit.sourceforge.net
has source: Default+property+reference

ActivityScore_CPDBAS_Hamster
type: NumericFeature
creator: 131.159.28.28
type: Feature

TUM_CDK_MDEC-44
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

piPC04
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

TD50_Rat_mg
type: NumericFeature
creator: 131.159.28.28
type: Feature

TUM_CDK_Wnu1.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28686.sdf
type: Feature

TUM_FTM_c(:c(:c(-N)))(:c(:c(:c(:c))(:c(:c)))(:c(:n)))
type: NumericFeature
creator: Default
has source: c(:c(:c(-N)))(:c(:c(:c(:c))(:c(:c)))(:c(:n)))
units: count
type: Feature

CN(C)C#CN%28C%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Ave °C
type: NumericFeature
creator: http://ambit.sourceforge.net
has source: Default+property+reference
type: Feature

TI1
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

-C(-H(-C)-H(-C)-C(-H-H-C-C)-C(-H-C-C-N))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

COCC(C)C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Prediction feature (lower bound) for http://ambit.uni-plovdiv.bg:8080/ambit2/feature/111088 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel IntervalEstimator 4
type: NumericFeature
type: Feature

CC=CC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 212.233.140.71
has source: ambit2 60275.sdf

nP(=O)O2R
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

O=C(O)CC(C)C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_Weta3.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28683.sdf
type: Feature

TUM_CDK_khs.dNH
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

T(P..F)
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

updated avergae
type: NumericFeature
creator: http://ambit.sourceforge.net
has source: Default+property+reference
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel kNN 160
type: Feature

C(C(CC-H-H)N(CC-C)-O(C))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

C=CC=C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Prediction feature (upper bound) for http://ambit.uni-plovdiv.bg:8080/ambit2/feature/111088 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel IntervalEstimator 4
type: NumericFeature
type: Feature

TPS
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52319.sdf
type: Feature

CNC1=CC=CC=C1
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_WT.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28683.sdf
type: Feature

NN=O
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

RDCHI
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

VRp1
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

Prediction From Maxtox SVM Model : Model_362ce496_7c1b_4620_80b2_aa81a9a7a09d
type: ModelPredictionFeature
creator: Default
type: Feature

updated flag
type: NumericFeature
creator: http://ambit.sourceforge.net
has source: Default+property+reference
type: Feature

C(C(CC-N)C(CC-O)-H(C))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

Se2C1C3ss
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

C1=CC=C(C=C1Cl)Cl
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

SALTID
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52318.sdf
type: Feature

net.bioclipse.InChI
type: Feature
creator: 83.251.103.110
has source: ambit2 69624.sdf

Activity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28683.sdf
type: Feature

C1=CNC=N1
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

updated low
type: NumericFeature
creator: http://ambit.sourceforge.net
has source: Default+property+reference
type: Feature

N=CCN=CC1=CC=CC=C1
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

nO
type: NumericFeature
creator: 146.107.218.27
has source: ambit2 36513.sdf
type: Feature

p1p4-3F
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

CCCC(C)=CC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

SALTID
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52319.sdf
type: Feature

-C(C(CC-C)-H(-C)-H(-C)-C(-H-H-C-N))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

TUM_CDK_nB
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28683.sdf
type: Feature

OCCN(C)C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 212.233.140.71
has source: ambit2 60270.sdf

TUM_FTM_c(:c(:c(:c)))(:c(:c)(:c(:c(:c))(:n)))(:c(:n))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c)))(:c(:c)(:c(:c(:c))(:n)))(:c(:n))
units: count
type: Feature

net.bioclipse.fingerprint
type: Feature
creator: 62.177.154.82
has source: ambit2 52318.sdf

net.bioclipse.InChI
type: Feature
creator: 65.88.2.5
has source: ambit2 36833.sdf

H2m
type: NumericFeature
creator: 146.107.218.40
has source: ambit2 36492.sdf
type: Feature

STRUCTURE_InChI
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

p3BC
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

HN
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

OC(=O)C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

TargetSites_Rhesus
type: Feature
creator: 131.159.28.28

TUM_CDK_Weta2.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 28683.sdf
type: Feature

Se1C2N2ds
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type: Feature

PUBCHEM_XLOGP3_AA
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has source: ambit2 62420.sdf
type: Feature

TUM_CDK_PPSA-3
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creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 212.233.140.71
has source: ambit2 60271.sdf

TUM_FTM_c(:c(:c(:c)))(:c(:c(:c(:c))(:n)))
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net.bioclipse.fingerprint
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creator: 62.177.154.82
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net.bioclipse.InChI
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has source: ambit2 36834.sdf

nCt
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type: Feature

cdk:Remark
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STRUCTURE_Parent_SMILES
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-O(C(CC-H-O)-C(-C-O-O))
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TUM_CDK_Weta1.unity
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has source: ambit2 28683.sdf
type: Feature

TUM_CDK_Wlambda3.unity
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has source: ambit2 28683.sdf
type: Feature

CC=CC=C(C)CCO
type: ModelPredictionFeature
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type: Feature

Predicted caco2 by MLR model
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creator: Default
type: Feature

StudyType
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creator: 131.159.28.28

p1p1-1O
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type: Feature

cdk:Title
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type: Feature

TUM_CDK_nAromBond
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net.bioclipse.cdk.domain.property.SMILES
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INFO
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TUM_FTM_c(:c(:c(:c))(:c(:c(:c))))(:c(:n)(:n(:c(:c))))
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has source: c(:c(:c(:c))(:c(:c(:c))))(:c(:n)(:n(:c(:c))))
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type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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has source: TUMOpenToxModel kNN 161
type: Feature

FishAcuteToxSyndrome
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has source: ambit2 67854.sdf

-O(-C(C-H-H-O)-C(-N-O-O))
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type: Feature

Min_dist
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type: Feature

CCCC1(CC(C)CCC1)(C)
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type: Feature

C(C)c1ccccc1C
type: ModelPredictionFeature
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type: Feature

TUM_CDK_WA.unity
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has source: ambit2 28683.sdf
type: Feature

COC1=CC=CC=C1
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type: NumericFeature
type: Feature

Endpoint
type: Feature
creator: 131.159.28.28

-C(-H(-C)-H(-C)-C(-C-N-O)-N(-H-C-C))
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has source: QNAGet
type: Feature

SeaC2C3ad
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has source: ambit2 52975.sdf
type: Feature

TestSubstance_Description
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has source: ambit2 67920.sdf

TUM_CDK_SP-6
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has source: ambit2 4602.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
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creator: 212.233.140.71
has source: ambit2 60274.sdf

INFO
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has source: ambit2 52319.sdf

TUM_FTM_c(:c(:c(:c)))(:n)(:n(:c(-N)))
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creator: Default
has source: c(:c(:c(:c)))(:n)(:n(:c(-N)))
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type: Feature

ChemicalNote
type: Feature
creator: 131.159.28.32
has source: ambit2 67854.sdf

Activity
type: NumericFeature
creator: 131.159.28.28
has source: bzr_corina.sdf
type: Feature

NC=1C=CC=CC=1(CC)
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

C(C(CC-H-H)C(CC-H-C)-H(C)-O(C-H))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

[N+]=O
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

p15
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creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

TUM_CDK_MDEC-24
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has source: ambit2 4602.sdf
type: Feature

PUBCHEM_MONOISOTOPIC_WEIGHT
type: NumericFeature
creator: 93.123.36.100
has source: ambit2 62420.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.23.19
has source: ambit2 57995.sdf

TargetSites_Rat_Female
type: Feature
creator: 131.159.28.28
has source: ambit2 53117.sdf

net.bioclipse.InChI
type: Feature
creator: 212.233.140.71
has source: ambit2 60267.sdf

C=CC=O
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

Mass (Exact)
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has source: ambit2 39676.sdf
type: Feature

LC50_Ratio
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has source: ambit2 67855.sdf
type: Feature

p1p4-1S
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creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

TD50_Mouse_mg
type: NumericFeature
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has source: ambit2 61083.sdf
type: Feature

ChemicalNote
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

net.bioclipse.InChI
type: Feature
creator: 212.233.140.71
has source: ambit2 60268.sdf

cdk:Formula
type: Feature
creator: 83.251.103.110
has source: ambit2 69626.sdf

TUM_CDK_VP-1
type: Feature
creator: Default
has source: ChiPathDescriptor

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.23.19
has source: ambit2 58014.sdf

TargetSites_Rat_Male
type: Feature
creator: 131.159.28.28
has source: ambit2 53117.sdf

net.bioclipse.InChI
type: Feature
creator: 212.233.140.71
has source: ambit2 60269.sdf

ActivityOutcome_CPDBAS_Hamster
type: Feature
creator: 131.159.28.16
has source: ambit2 63122.sdf

Molecular Formula
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

Species
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

O=CCC(=O)c1cc(ccc1C)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

p2-1C
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creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

ChemicalPage_URL
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

ActivityScore_CPDBAS_Mouse
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 64238.sdf
type: Feature

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

TUM_CDK_khs.aaS
type: Feature
creator: Default
has source: KierHallSmartsDescriptor

net.bioclipse.InChI
type: Feature
creator: 83.251.103.110
has source: ambit2 69625.sdf

TD50_Rat_mmol
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53117.sdf
type: Feature

net.bioclipse.InChI
type: Feature
creator: 212.233.140.71
has source: ambit2 60270.sdf

set
type: NumericFeature
creator: 131.159.28.28
has source: bzr_corina.sdf
type: Feature

ActivityOutcome_CPDBAS_Hamster
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

cdk:Title
type: NumericFeature
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has source: ambit2 63122.sdf
type: Feature

O=Cc1cc(ccc1C)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

DSSTox_Generic_SID
type: NumericFeature
creator: 131.159.28.32
has source: ambit2 67855.sdf
type: Feature

SeaC2N3aa
type: NumericFeature
creator: 146.107.218.105
has source: ambit2 52975.sdf
type: Feature

CC(N)CC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

PUBCHEM_CACTVS_HBOND_ACCEPTOR
type: NumericFeature
creator: 93.123.36.100
has source: ambit2 62420.sdf
type: Feature

DSSTox_FileID
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

net.bioclipse.InChI
type: Feature
creator: 83.251.103.110
has source: ambit2 69626.sdf

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

ActivityOutcome_CPDBAS_MultiCellCall_Details
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.23.19
has source: ambit2 57996.sdf

ActivityScore_CPDBAS_Rat
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53117.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 212.233.140.71
has source: ambit2 60269.sdf

ActivityOutcome_CPDBAS_Dog_Primates
type: Feature
creator: 131.159.28.16
has source: ambit2 61083.sdf

C(C)c1ccccc1
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

ActivityOutcome_EPAFHM
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

TD50_Mouse_mg
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 63122.sdf
type: Feature

Avg_dist
type: NumericFeature
creator: 131.159.28.28
has source: bzr_corina.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 83.251.103.110
has source: ambit2 69626.sdf

Predicted caco2 by MLR model
type: ModelPredictionFeature
creator: Default
type: Feature

STRUCTURE_InChIKey
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

C=CC=CC(N)=CCC=CC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

Fingerprint (SubStructure Keys)
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

c4AC-5F
type: NumericFeature
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has source: ambit2 58539.sdf
type: Feature

O=C(C=C)OCCC
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creator: Default
type: NumericFeature
type: Feature

C=1C=C(C(=CC=1Cl)Cl)Cl
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

net.bioclipse.fingerprint
type: Feature
creator: 83.251.103.110
has source: ambit2 69625.sdf

AppDomain_Tanimoto
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/def75727-5a2d-46e2-b271-a76968a79ff6.Fingerprints+%28Tanimoto%29
type: NumericFeature
type: Feature

NC1=CC=C(C=C1)N
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

IUPAC Name (Allowed)
type: Feature
creator: 115.240.59.61
has source: ambit2 39676.sdf

CCC(=O)C=CC=CC=C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

CC=CC(=CCC)N=C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

net.bioclipse.fingerprint
type: Feature
creator: 83.251.103.110
has source: ambit2 69624.sdf

D0
type: Feature
creator: 146.107.60.56

MOA_Confidence
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

C=C(CC)C=CC=CC=CN
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

flag
type: NumericFeature
creator: http://ambit.sourceforge.net
has source: Default+property+reference
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.23.19
has source: ambit2 57999.sdf

Topological (Polar Surface Area)
type: NumericFeature
creator: 115.240.59.61
has source: ambit2 39676.sdf
type: Feature

C=CC=1NC=CC=1(C)
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

C(=CC)C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

ActivityOutcome_CPDBAS_Rat
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

D0
type: Feature
creator: 146.107.60.56

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 83.251.103.110
has source: ambit2 69625.sdf

DSSTox_CID
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 64238.sdf
type: Feature

updated high
type: NumericFeature
creator: http://ambit.sourceforge.net
has source: Default+property+reference
type: Feature

CCC(C)CC=1C=C(O)C=CC=1
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

-C(C(CO-C)-H(-C)-H(-C)-H(-C))
type: NumericFeature
creator: Default
has source: QNAGet
type: Feature

Compound Complexity
type: NumericFeature
creator: 115.240.59.61
has source: ambit2 39676.sdf
type: Feature

CC(O)(C)C(CC)CCC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

cdk:Formula
type: Feature
creator: 83.251.103.110
has source: ambit2 69625.sdf

TD50_Mouse_mmol
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 61083.sdf
type: Feature

CNC(=CCC)C=CC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

STRUCTURE_ChemicalName_IUPAC
type: Feature
creator: 131.159.28.16
has source: ambit2 64238.sdf

Tanimoto
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/def75727-5a2d-46e2-b271-a76968a79ff6.Fingerprints+%28Tanimoto%29
type: NumericFeature
type: Feature

TUM_JOELIB2_SSKey3DS_FP_6
type: NumericFeature
creator: Default
has source: SSKey3DS
type: Feature

STRUCTURE_Parent_SMILES
type: Feature
creator: 131.159.28.28
has source: ambit2 53118.sdf

Molecular Weight
type: NumericFeature
creator: 115.242.78.82
has source: ambit2 148914.sdf
type: Feature

BCFk lipid
type: Feature
creator: Chemosphere
has source: Tsuda+T,+Aoki+S,+Kojima+M,+Fujita+T,"Accumulation+and+excretion+of+chloroanilines+by+carp"+Chemosphere+26-12+(1993):+2301-2306.

CCC=C(C=CCC)C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22201 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

PUBCHEM_IUPAC_INCHI
type: Feature
creator: 93.123.36.100
has source: ambit2 62373.sdf

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.23.19
has source: ambit2 58000.sdf

r_glide_res:B517_coul
type: NumericFeature
creator: 93.123.36.100
has source: egfr mo.sdf
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/26221 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel jiSAR 1
type: Feature

r_glide_res:B519_hbond
type: NumericFeature
creator: 93.123.36.100
has source: egfr mo.sdf
type: Feature

TUM_JOELIB2_GeometricalDiameter
type: NumericFeature
creator: Default
has source: GeometricalDiameter
type: Feature

TargetSites_Rat_Female
type: Feature
creator: 131.159.28.28
has source: ambit2 53118.sdf

IUPAC Name (Systematic)
type: Feature
creator: 115.242.78.82
has source: ambit2 148914.sdf

reliability score
type: NumericFeature
creator: Chemosphere
has source: Tsuda+T,+Aoki+S,+Kojima+M,+Fujita+T,"Accumulation+and+excretion+of+chloroanilines+by+carp"+Chemosphere+26-12+(1993):+2301-2306.
type: Feature

PUBCHEM_CACTVS_HBOND_ACCEPTOR
type: NumericFeature
creator: 93.123.36.100
has source: ambit2 62373.sdf
type: Feature

TUM_CDK_MDEC-23
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

O=CC=CC=CC=C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/6ed4f132-76f6-4104-aedc-b18a05b2fda1.Find+maximum+common+substructures+of+a+dataset
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 193.10.23.19
has source: ambit2 58017.sdf

r_glide_res:A517_Eint
type: NumericFeature
creator: 93.123.36.100
has source: egfr mo.sdf
type: Feature

r_glide_res:A516_dist
type: NumericFeature
creator: 93.123.36.100
has source: egfr mo.sdf
type: Feature

ActivityOutcome_CPDBAS_MultiCellCall
type: Feature
creator: 131.159.28.28
has source: ambit2 53118.sdf

lipid
type: Feature
creator: Chemosphere
has source: Tsuda+T,+Aoki+S,+Kojima+M,+Fujita+T,"Accumulation+and+excretion+of+chloroanilines+by+carp"+Chemosphere+26-12+(1993):+2301-2306.

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel kNN 260
type: NominalFeature
type: Feature

C=CC(N)=CC(=C)C#C%3DCC%28N%29%3DCC%28%3DC%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

TUM_CDK_WD.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22200 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

PUBCHEM_COORDINATE_TYPE
type: Feature
creator: 93.123.36.100
has source: ambit2 62373.sdf

TUM_JOELIB2_OSOGroups
type: NumericFeature
creator: Default
has source: OSOGroups
units: count
type: Feature

Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
type: ModelPredictionFeature
creator: Default
has source: TUMOpenToxModel kNN 259
type: NominalFeature
type: Feature

TUM_JOELIB2_SSKey3DS_FP_16
type: NumericFeature
creator: Default
has source: SSKey3DS
type: Feature

r_glide_res:B449_hbond
type: NumericFeature
creator: 93.123.36.100
has source: egfr mo.sdf
type: Feature

STRUCTURE_InChI
type: Feature
creator: 131.159.28.28
has source: ambit2 53118.sdf

BCFss lipid op
type: Feature
creator: Chemosphere
has source: Tsuda+T,+Aoki+S,+Kojima+M,+Fujita+T,"Accumulation+and+excretion+of+chloroanilines+by+carp"+Chemosphere+26-12+(1993):+2301-2306.

SsF
type: NumericFeature
creator: 146.107.218.103
has source: ambit2 58538.sdf
type: Feature

OC(=O)C#OC%28%3DO%29C
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

CCCS
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/2051f675-0817-4e8a-a9c3-74031c577c49.Find+maximum+common+substructures+of+a+dataset
type: NumericFeature
type: Feature

TUM_CDK_khs.ssNH2
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
type: ModelPredictionFeature
creator: Default
type: Feature

PUBCHEM_CACTVS_ROTATABLE_BOND
type: NumericFeature
creator: 93.123.36.100
has source: ambit2 62373.sdf
type: Feature

TUM_JOELIB2_NumberOfAtoms
type: NumericFeature
creator: Default
has source: NumberOfAtoms
units: count
type: Feature

ActivityScore_CPDBAS_Rat
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53118.sdf
type: Feature

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net.bioclipse.InChI
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net.bioclipse.InChI
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STRUCTURE_Shown
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TUM_JOELIB2_HeteroCycles
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TUM_FTM_c(-c(:c)(:c(:c(:c))))(:c)(:c(:c(:c(:c))))
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net.bioclipse.InChI
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name
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r_glide_res:B449_dist
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TUM_FTM_c(-C(-c(:c)(:c(-N))))(:c(:c(:c(:c))))
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rgyr
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PUBCHEM_TOTAL_CHARGE
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C=CC=CCCC#C%3DCC%3DCCCC
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PUBCHEM_CACTVS_TAUTO_COUNT
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TUM_JOELIB2_SSKey3DS_FP_35
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cdk:Formula
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net.bioclipse.cdk.domain.property.SMILES
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TUM_FTM_c(:c(-N))(:c(:c))
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BCFss ww op
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PUBCHEM_IUPAC_OPENEYE_NAME
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NC1=CC=CC(N)=C1C#NC1%3DCC%3DCC%28N%29%3DC1C
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TUM_FTM_c(:c)
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r_glide_res:B515_vdw
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cdk:Formula
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net.bioclipse.cdk.domain.property.SMILES
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TUM_JOELIB2_SSKey3DS_FP_45
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HCPSA
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111151 endpoint prediction
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IDNUMBER
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TUM_CDK_khs.dsN
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TUM_FTM_c(:c(:c(:c(:c))))(:n(:c(:c)(:n(:c))))
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C=NC=CC=CCC=NC=C
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r_glide_res:C83_hbond
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logD
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TUM_CDK_khs.dO
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SMILES
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cdk:Title
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type: Feature

TUM_CDK_WV.unity
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CNC(C=CN=C)=CCC=NC
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name
type: Feature
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CS(=O)(=O)C
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688293
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has source: vegf plnt.sdf
type: Feature

CC(C)(C)C
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type: Feature

688292
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CS(=O)(=O)C
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TUM_CDK_ATSp2
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688299
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Predicted caco2 by MLR model
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rgyr
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REFERENCE
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has source: ambit2 3479.sdf
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TargetSites_Rat_Male
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has source: ambit2 53118.sdf

688298
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type: NumericFeature
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HCPSA
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O=CCC=CC=C(C)N
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type: Feature

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TUM_CDK_ECCEN
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has source: ambit2 3479.sdf
type: Feature

CC=CC=1C=CC=CC=1
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

Species
type: Feature
creator: 131.159.28.28
has source: ambit2 53118.sdf

688297
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

r_glide_res:C89_vdw
type: NumericFeature
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has source: vegf plnt.sdf
type: Feature

TUM_CDK_C2SP2
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has source: ambit2 4602.sdf
type: Feature

TUM_FTM_C(-c(:c(:c(:c))))(-c(:c)(:c(:c(:c(:c)))))
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has source: ambit2 2133.sdf
type: Feature

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type: ModelPredictionFeature
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TUM_CDK_Weta3.unity
type: NumericFeature
creator: 131.159.28.16
type: Feature

DRUGBANK_GENERIC_NAME
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creator: 193.62.205.224
has source: ambit2 30050.sdf

TUM_CDK_FNSA-2
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has source: ambit2 3479.sdf
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r_glide_res:B105_hbond
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has source: vegf plnt.sdf
type: Feature

CCC=CC=CC
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

DSSTox_Generic_SID
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 53118.sdf
type: Feature

Predicted caco2 by MLR model
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creator: Default
type: NumericFeature
type: Feature

TUM_CDK_Weta1.unity
type: NumericFeature
creator: 131.159.28.28
has source: ambit2 4602.sdf
type: Feature

r_glide_res:B72_Eint
type: NumericFeature
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has source: vegf plnt.sdf
type: Feature

[12C][12C][12C][16O]#%5B12C%5D%5B12C%5D%5B12C%5D%5B16O%5D
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

CCNN=NC=C
type: ModelPredictionFeature
creator: http://apps.ideaconsult.net:8080/ambit2/model/2051f675-0817-4e8a-a9c3-74031c577c49.Find+maximum+common+substructures+of+a+dataset
type: NumericFeature
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has source: ambit2 2133.sdf
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TUM_FTM_c(:c(:c))(:c(-N)(:c(-C)(:c)))
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TUM_FTM_c(:c)
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units: count
type: Feature

TUM_CDK_Wlambda3.unity
type: NumericFeature
creator: 131.159.28.16
type: Feature

TD50_Mouse_mmol
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 63124.sdf
type: Feature

ROTB
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52320.sdf
type: Feature

DRUGBANK_ISOMERIC_SMILES
type: Feature
creator: 193.62.205.224
has source: ambit2 30050.sdf

STRUCTURE_MolecularWeight
type: NumericFeature
creator: 131.159.28.16
has source: ambit2 12256.sdf
type: Feature

net.bioclipse.cdk.domain.property.SMILES
type: Feature
creator: 130.229.13.207
has source: ambit2 5183.sdf

DSSTox_FileID
type: Feature
creator: 131.159.28.16
has source: ambit2 63124.sdf

STRUCTURE_SMILES
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

CCCO
type: ModelPredictionFeature
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type: NumericFeature
type: Feature

STRUCTURE_ChemicalName_IUPAC
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creator: 131.159.28.28

ActivityOutcome_CPDBAS_Rat
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creator: 131.159.28.28

TUM_CDK_Weta2.unity
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type: Feature

TUM_FTM_c(:c(:c(:c(:c(:c)))))(:n(:c(:c(:c(:c(:c))))))
type: NumericFeature
creator: Default
has source: c(:c(:c(:c(:c(:c)))))(:n(:c(:c(:c(:c(:c))))))
units: count
type: Feature

DRUGBANK_MOLECULAR_FORMULA
type: Feature
creator: 193.62.205.224
has source: ambit2 30050.sdf

LC50_Note
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

TD50_Mouse_mg
type: NumericFeature
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has source: ambit2 63124.sdf
type: Feature

TPS
type: NumericFeature
creator: 62.177.154.82
has source: ambit2 52320.sdf
type: Feature

TargetSites_Mouse_BothSexes
type: Feature
creator: 131.159.28.16
has source: ambit2 12256.sdf

TUM_CDK_khs.ssCH2
type: NumericFeature
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has source: ambit2 3479.sdf
type: Feature

CC=1C=CC=CC=1(N)
type: ModelPredictionFeature
creator: Default
type: NumericFeature
type: Feature

DSSTox_CID
type: NumericFeature
creator: 131.159.28.28
type: Feature

STRUCTURE_ChemicalType
type: Feature
creator: 131.159.28.32
has source: ambit2 67855.sdf

STRUCTURE_ChemicalName_IUPAC
type: Feature
creator: 131.159.28.28

TUM_FTM_n(:c(:c(:c))(:c(:c(:c))))(:c(:c(:c(:c)))(:n))
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PUBCHEM_OPENEYE_CAN_SMILES
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STRUCTURE_MolecularWeight
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Scaled Feature http://apps.ideaconsult.net:8080/ambit2/feature/22199 within [0.0, 1.0]
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TUM_FTM_n(:c(:c(:c(:c))))(:c(:c(:c))(:n(:c(-N))))
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TUM_FTM_c(:c)(:c(:c)(:c))
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cdk:Formula
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ActivityOutcome_CPDBAS_SingleCellCall
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SMILES (Canonical)
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IUPAC Name (Traditional)
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NC(=CC(=C)C)C=C
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Fingerprint from a Maxtox Model : Model_362310db_b69b_4778_8304_788be1c7e09a
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CC=CC(=CCCCC)C
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net.bioclipse.cdk.domain.property.SMILES
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TD50_Rat_Note
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NTP_TechnicalReport
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TUM_FTM_c(:c(:c))(:c(:c))(:c(:c)(:c))
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net.bioclipse.InChI
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TD50_Rat_Note
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N=Cc1ccccc1
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IUPAC Name (CAS-like Style)
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IUPAC Name (Allowed)
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TUM_FTM_c(:n(:c(-N)))(:n(:c(:c(:c)(:c))))
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DONH
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CCCC(=O)C
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CNC=1C=CC=CC=1
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Fingerprint from a Maxtox Model : Model_55ebe3da_a7db_4953_bdd1_c438a5e56692
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net.bioclipse.InChI
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PUBCHEM_ATOM_UDEF_STEREO_COUNT
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TD50_Rat_mmol
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TUM_JOELIB2_NumberOfB
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TD50_Mouse_mmol
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TOC
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CC1=CC=C(OC)C=C1#CC1%3DCC%3DC%28OC%29C%3DC1
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PUBCHEM_IUPAC_TRADITIONAL_NAME
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O=CC=CC
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net.bioclipse.cdk.domain.property.SMILES
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r_i_docking_score
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TUM_JOELIB2_HydrophobicGroups
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TUM_JOELIB2_MolecularWeight
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DSSTox_FileID
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fresh/marine
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PUBCHEM_CACTVS_TPSA
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CCCCN
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O=C(C)CCC=CC
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C=1C=CC=C(C=1)CCCC#C%3D1C%3DCC%3DC%28C%3D1%29CCCC
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net.bioclipse.InChI
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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tissue analyzed
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r_glide_res:B501_Eint
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cdk:Title
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D0
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CCCNCC(C)C
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O=CC=C#O%3DCC%3DC
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PUBCHEM_COMPOUND_CANONICALIZED
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type: Feature

TUM_JOELIB2_SSKey3DS_FP_5
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net.bioclipse.InChI
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PUBCHEM_SHAPE_SELFOVERLAP
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Prediction feature for http://apps.ideaconsult.net:8080/ambit2/feature/111148 endpoint prediction
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r_glide_res:A503_hbond
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ChemicalPage_URL
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Tanimoto
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pH
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CCC=CC=CCC
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CN(CC=O)CS(=O)=O
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CS#CS
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TUM_CDK_fragC
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type: Feature

PUBCHEM_IUPAC_NAME
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CC(=O)OCC(C)C
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net.bioclipse.InChI
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TUM_JOELIB2_BasicGroups
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TUM_FTM_c(-c(:c(:c))(:c(:c)))(:c(:c))(:c(:c(:c)))
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net.bioclipse.cdk.domain.property.SMILES
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STRUCTURE_ChemicalType
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TUM_FTM_C(-c(:c)(:c(:c)))(-c(:c)(:c(:c)))
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has source: ambit2 2133.sdf
type: Feature

temperature
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CC=CCN=CC(C=C)=CC
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NC=1C=CC=CC=1(C=C)#NC%3D1C%3DCC%3DCC%3D1%28C%3DC%29
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TUM_FTM_c(:c(:c(:c(:c))))(:c(:c(:c(:c(:c)))))
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net.bioclipse.cdk.domain.property.SMILES
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Feature created as prediction feature for the MLR model http://alphaville:4000/model/40c5769f-18ea-4fea-95c6-636c1ebed792
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TUM_JOELIB2_TopologicalRadius
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net.bioclipse.InChI
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TUM_FTM_c(-N)(:c(:c))
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type: Feature

TD50_Mouse_mg
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exposure concentration
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Se1C3Cl1s
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type: Feature

CC=CC=C(C)C(N)=NCC=CC=CC
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CCC(C)C#CCC%28C%29C
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OC(C(C)C)CC
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Feature created as prediction feature for the MLR model http://alphaville:4000/model/af0e1b36-70dd-4e09-8710-41343dbe598e
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TUM_JOELIB2_SSKey3DS_FP_15
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TUM_FTM_c(:c(:c(:c(:c))))(:c(-N)(:c(:c(:c))))
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STRUCTURE_SMILES
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substance common name
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PUBCHEM_EXACT_MASS
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type: Feature

ClC=1C=CC=CC=1
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Feature created as prediction feature for the MLR model http://alphaville:4000/model/2e512fc9-dcfe-4294-94b7-b354139d828c
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C=CC=CCCCCO#C%3DCC%3DCCCCCO
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TUM_FTM_c(:c(:c))(:c(:c))(:c(:c))
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net.bioclipse.cdk.domain.property.SMILES
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rgyr
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r_glide_XP_PhobEn
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C=CC=CCC=NC(=CN)C=CC=C
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TargetSites_Mouse_Female
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sex
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PUBCHEM_MONOISOTOPIC_WEIGHT
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type: Feature

PUBCHEM_MOLECULAR_WEIGHT
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C=CC(NC)=C(C)CC
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CC=NC=1C=CC=CC=1#CC%3DNC%3D1C%3DCC%3DCC%3D1
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TUM_FTM_c(-c(:c(:c)))(:c(:c))(:c(:c(:c)))
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net.bioclipse.cdk.domain.property.SMILES
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TUM_JOELIB2_RotatableBonds
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name
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DRUGBANK_CANONICAL_SMILES
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TUM_CDK_ATSp3
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type: Feature

MR3*
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OC1=CC=C(C=C1)CCC(C)C
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r_glide_res:B99_hbond
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type: Feature

TUM_CDK_nB
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caco2
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TUM_CDK_PPSA-2
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TUM_JOELIB2_SSKey3DS_FP_31
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TUM_FTM_c(:c(:c(:c(:n))))(:c(:c(:c(:c)))(:c(:n)))
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cdk:Title
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TUM_FTM_c(:c(:c(:c(:c))))(:n(:c(:c(:c(:c)))))
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CCCNCCCN
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TUM_FTM_c(-C(-c(:c(:c(:c)))))(:c(:c(:c(:c(:c)))))
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Predicted ActivityScore_EPAFHM by MLR model
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DRUGBANK_ID
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TUM_FTM_c(:c(:c))(:c(:c))(:c(:c(:c))(:c(:n)(:n)))
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Se1C4S4sd
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TUM_FTM_c(:c(:c(:c(:n))))(:c(:n(:c(:c(:c)))))
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CCCOCC
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r_glide_XP_Penalties
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HCPSA
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TUM_CDK_VP-7
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TUM_JOELIB2_SSKey3DS_FP_34
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TUM_FTM_c(:c(:c)(:c(:c(:c))))(:c(:c(:c(:c(:c))))(:n))
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InChI
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TUM_FTM_c(:c(:c(:c)))(:c(:c)(:c(:n(:c))))
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CCCNCCCN
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Minimized_Energy
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CC=CCCCCCCCCC
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TUM_CDK_MOMI-Z
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caco2
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SsF
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TUM_JOELIB2_AliphaticOHGroups
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TUM_FTM_c(:c)(:c(-C)(:c))
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NumberOfTautomers
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CC(CC)C(CCC)(C)CCC
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cdk:Title
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TUM_FTM_c(:c(:c(:c(:c))))(:c(:c)(:c(:n(:c(:c)))))
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rgyr
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TUM_JOELIB2_SSKey3DS_FP_19
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NumberOfTautomers
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Source
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TUM_FTM_c(:c(:c(:c))(:c(:c)(:c)))(:n)(:n(:c(-N)))
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DRUGBANK_GENERIC_NAME
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TUM_JOELIB2_SSKey3DS_FP_25
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CCOCCOC
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TargetSites_Hamster_Male
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TUM_CDK_khs.tCH
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logD
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TUM_FTM_c(:c(:c))(:n(:c(:c)))
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cdk:Formula
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caco2
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SALTID
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DRUGBANK_ISOMERIC_SMILES
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TUM_CDK_MOMI-XZ
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NTP_TechnicalReport
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Endpoint
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NumberOfTautomers
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cdk:Title
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ActivityScore_CPDBAS_Hamster
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TUM_FTM_c(:c(:c(:c(:c(-N)))))(:n)(:n(:c(:c)(:c(:c(:c)))))
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TUM_CDK_VPC-4
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STRUCTURE_Formula
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TD50_Dog_Primates_Note
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TargetSites_Rat_Female
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DRUGBANK_MOLECULAR_FORMULA
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TD50_Dog_Primates_Note
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CCCCOC
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DRUGBANK_MOLECULAR_WEIGHT
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TUM_CDK_WTPT-4
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STRUCTURE_Parent_SMILES
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DSSTox_RID
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SMILES
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Se1C1C1ss
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TUM_CDK_Wlambda2.unity
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ChemClass_FHM
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cdk:Title
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Source
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cdk:Remark
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TUM_FTM_c(:c(:c(:c(:c(:c)))))(:c(:n(:c(:n(:c)))))
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cdk:Formula
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TUM_CDK_WV.unity
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DRUGBANK_INCHI_KEY
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TargetSites_Rhesus
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TUM_CDK_khs.ssPH
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STRUCTURE_InChI
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TestSubstance_CASRN
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C=CC(C)=O
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TUM_CDK_WK.unity
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STRUCTURE_TestedForm_DefinedOrganic
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cdk:Remark
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Minimized_Energy
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cdk:Title
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ROTB
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net.bioclipse.cdk.domain.property.SMILES
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TUM_FTM_c(:c(:c(:c)))(:n(:c))(:n(:c(:c)(:c(:c))))
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ActivityOutcome_CPDBAS_MultiCellCall
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TestSubstance_CASRN
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r_glide_res:C45_dist
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Mor11p
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CasRN
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TUM_CDK_Wlambda1.unity
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TUM_FTM_c(:c(:c))(:n(:c))(:n(:c(-N)(:c)))
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cdk:Title
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cdk:Title
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CCCCN
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TUM_CDK_SP-5
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Source
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r_glide_res:B102_hbond
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TPS
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TUM_FTM_c(:c(:c(:c)))(:n(:c))(:n(:c(-N)))
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STRUCTURE_InChIKey
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TUM_CDK_WV.unity
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G(P..Br)
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TUM_FTM_n(:c(:c)(:c(:c(:c))))(:c(:c)(:n(:c(-N)(:c))))
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InChI
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TUM_FTM_c(:c(:c(:c(:c))(:n)))(:c(:n(:c(:c(:c)))))
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SALTID
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LC50_mg
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DRUGBANK_IUPAC_NAME
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PUBCHEM_PHARMACOPHORE_FEATURES
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TUM_CDK_Wnu2.unity
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H0v
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type: Feature

r_glide_res:C49_dist
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type: Feature

TUM_CDK_ALogP
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type: Feature

net.bioclipse.InChI
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net.bioclipse.InChI
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cdk:Formula
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TUM_FTM_c(:c(:c(:c)))(:c(-c(:c))(:c))
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units: count

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cdk:Formula
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TUM_CDK_MDEC-11
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type: Feature

net.bioclipse.InChI
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TUM_FTM_C(-C)(-N(=C))
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type: Feature

species common name
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ActivityOutcome_CPDBAS_SingleCellCall
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fROTB
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type: Feature

TD50_Rat_Note
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r_glide_XP_Penalties
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type: Feature

TUM_FTM_c(:c(-C(-C)))(:c(:c(:c)))
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units: count

TUM_JOELIB2_SSKey3DS_FP_17
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cdk:Formula
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TUM_CDK_Zagreb
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type: Feature

TUM_JOELIB2_SSKey3DS_FP_11
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k1
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STRUCTURE_MolecularWeight
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has source: ambit2 22611.sdf
type: Feature

TUM_FTM_c(-c(:c(:c(:c))))(:c(:c(:c)))
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r_ionizer_Ionization_penalty
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type: Feature

TUM_JOELIB2_SSKey3DS_FP_7
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type: Feature

TUM_FTM_c(-C(-C)(=N))(:c(:c))
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type: Feature

cdk:Formula
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logD
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type: Feature

TUM_CDK_MOMI-XY
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type: Feature

cdk:Formula
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STRUCTURE_Formula
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TUM_FTM_C(-C)(-c(:c(:c)))(=N(-C))
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type: Feature

TD50_Hamster_mg
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type: Feature

TUM_CDK_ATSc4
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type: Feature

BCFk ww
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PUBCHEM_IUPAC_SYSTEMATIC_NAME
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creator: 93.123.36.100
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CC=CC=CCOC
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fROTB
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TUM_FTM_c(-c(:c)(:c))(:c(:c))(:c(:c))
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units: count

TUM_JOELIB2_LogP
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r_glide_res:B510_coul
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type: Feature

cdk:Formula
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net.bioclipse.InChI
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has source: ambit2 58012.sdf

net.bioclipse.cdk.domain.property.SMILES
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cdk:Formula
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net.bioclipse.cdk.domain.property.SMILES
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r_glide_res:A510_Eint
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TUM_FTM_C(-c(:c(:c)))(=N(-C(-C)))
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TUM_FTM_c(:c(:c(:c)))(:c(-C)(:c(-N)))
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units: count

TD50_Rat_mmol
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has source: ambit2 22611.sdf
type: Feature

TUM_CDK_SP-4
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type: Feature

BCFss lipid
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logD
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OCCO
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TUM_CDK_MDEC-22
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TUM_JOELIB2_SSKey3DS_FP_50
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PUBCHEM_COMPOUND_CID
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creator: 93.123.36.100
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type: Feature

net.bioclipse.cdk.domain.property.SMILES
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creator: 193.10.23.19
has source: ambit2 58004.sdf

DRUGBANK_CANONICAL_SMILES
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creator: 193.62.205.224
has source: ambit2 30052.sdf

TUM_CDK_WPOL
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type: Feature

LUMO
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type: Feature

CC=CC(=O)O
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TUM_FTM_c(-N)(:c(:c))
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units: count
type: Feature

STRUCTURE_InChIKey
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creator: 131.159.28.28
has source: ambit2 53118.sdf

Tanimoto
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type: NumericFeature
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