From d8b69f89bf99a62aa15a2b828b63fe4ccfd8e9ad Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 7 Feb 2017 14:05:17 +0000 Subject: re-init --- README.md | 6 + .../DSSTox_Carcinogenic_Potency_DBS_Mouse.csv | 978 +++++ .../DSSTox_Carcinogenic_Potency_DBS_Mouse.json | 5 + ...STox_Carcinogenic_Potency_DBS_MultiCellCall.csv | 1120 ++++++ ...Tox_Carcinogenic_Potency_DBS_MultiCellCall.json | 4 + .../DSSTox_Carcinogenic_Potency_DBS_Rat.csv | 1198 ++++++ .../DSSTox_Carcinogenic_Potency_DBS_Rat.json | 3 + classification/blood-brain-barrier.csv | 416 ++ classification/blood-brain-barrier.json | 5 + classification/hamster_carcinogenicity.csv | 86 + classification/hamster_carcinogenicity.json | 3 + classification/kazius.csv | 4070 ++++++++++++++++++++ classification/kazius.json | 5 + create_prediction_models.rb | 66 + regression/EPAFHM.csv | 618 +++ regression/EPAFHM.json | 5 + regression/EPAFHM_log10.csv | 581 +++ regression/EPAFHM_log10.json | 5 + ...FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv 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+C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C)=O,penetrating +C1CC[C@H]([C@@H](N(C(Cc2ccc(c(c2)Cl)Cl)=O)C)C1)N1CCCC1,penetrating diff --git a/classification/blood-brain-barrier.json b/classification/blood-brain-barrier.json new file mode 100644 index 0000000..b271ec1 --- /dev/null +++ b/classification/blood-brain-barrier.json @@ -0,0 +1,5 @@ +{ + "species": "Human", + "endpoint": "Blood Brain Barrier Penetration", + "source": "http://cheminformatics.org/datasets/" +} diff --git a/classification/hamster_carcinogenicity.csv b/classification/hamster_carcinogenicity.csv new file mode 100644 index 0000000..52d89a3 --- /dev/null +++ b/classification/hamster_carcinogenicity.csv @@ -0,0 +1,86 @@ +SMILES, Hamster Carcinogenicity +CC=O,true +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true +C1(N=CNN=1)N,false +Br(=O)(=O)[O-].[K+],true +[Cl-].[Cd+2].[Cl-],false +O=S(=O)([O-])[O-].[Cd+2],false +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false +ClCOC,true +C=C(Cl)C=C,false +Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false +O=C1OC2=C(C=CC=C2)C=C1,false +ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true +ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false +C=CCN(CC=C)N=O,true +Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false +O=C(N(C)C)Cl,true +CN(C)N,true +N(NC)C.[H]Cl.[H]Cl,true +CCO,false +O=C(N(CC)N=O)NCCO,true +O=C(N(CC)N=O)NCC(=O)C,true +C=O,false +[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true +O=CC1=CC=CO1,false +OCC1CO1,true +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false +ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true +NN,true +OS(=O)(=O)O.NN,true +CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true +OCCNN,false +O=C(C1=CC=NC=C1)NN,false +OC(=O)C1=CC=NC=C1,false +O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false +O=C(NC1=CC=CC=C1)OC(C)C,false +[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false +CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false 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+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false +C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false +C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false +OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false +ClC(=CCl)Cl,false +NC(=O)OCC,true +C=CCl,true +N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false +C1(CN(CC(N1N=O)C)N=O)C,true +N(CCN(C)C)(C)N=O,true +C1(CN(N=O)CC(O1)C)C,true +O1C(N(CC1C)N=O)=O,true +CCOC(=O)N(C)N=O,true +C1N(COC1)N=O,true +O=C(N(CCC1=CC=CC=C1)N=O)N,true +O=NN1CCC1,true +F[B-](F)(F)F.[Na+],false diff --git a/classification/hamster_carcinogenicity.json b/classification/hamster_carcinogenicity.json new file mode 100644 index 0000000..8c17d9d --- /dev/null +++ b/classification/hamster_carcinogenicity.json @@ -0,0 +1,3 @@ +{ "species": "Hamster", +"endpoint": "Carcinogenicity", +"source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html" } diff --git a/classification/kazius.csv b/classification/kazius.csv new file mode 100644 index 0000000..3297a15 --- /dev/null +++ b/classification/kazius.csv @@ -0,0 +1,4070 @@ +SMILES,Mutagenicity +COC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=CC=C3)C4=CC=CC=C4,active +CC1=C(C=CC=C1N=C=O)N=C=O,active +OCCC1=C[N](N=O)C2=CC=CC=C12,active +[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=CC(=CC=C2)Br,active +CN(N=O)C1=CC=CC=C1,active +CN2C1=C(C=CC=C1)C(=O)C3=C2C4=C(C=C3O)OC(C4)C5(C)CO5,active +CS(=O)(=O)NC1=CC=C(C=C1)NC3=C2C=CC=CC2=NC4=CC=CC=C34,active +[O-][N+](=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,active +OC1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,active +C[N]2C(=NC3=C1N=CC=NC1=C(C)C(=C23)C)N,active +CSC1=C(C(=C(C(=C1)SC)N)C)N,active +OC1=CC4=C(C=C1)C3=CC2=CC=CC=C2C=C3C5=CC=CC=C45,active +CC(=O)C(Br)=C,active +NCCNCCNCCN,active +CN(C)C1=CC=C(C=C1)CCO,active +COC4=CC(=O)C3=C2[NH]C1=CC=NC=C1C2=CN=C3C4=O,active +N1C3C1C2=CSC=C2C4=CSC=C34,active +CC1=C(C=C(C(=C1)N=NC2=CC=CC=C2)N)N,active +NC3=CC2=NC1=CC(=CC=C1C=C2C=C3)N,active 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+#$mongo.database.drop +#$gridfs = $mongo.database.fs # recreate GridFS indexes + +=begin +# classification models +Dir["classification/*csv"].each do |file| + unless file.match(/hamster/) + Model::Prediction.from_csv_file file + end +end + +# regression models +Dir["regression/*log10.csv"].each do |file| + Model::Prediction.from_csv_file file +end +=end + +## nano-lazar +=begin + +# creates 3 models: one with physchem, one with proteomics, one with fingerprints +feature_categories = ["fingerprint", "P-CHEM", "Proteomics"] + +feature_categories.each do |category| + if category == "fingerprint" + algorithms = { + :descriptors => { :method => "fingerprint", :type => "MP2D", }, + :feature_selection => nil, + :similarity => { + :method => "Algorithm::Similarity.tanimoto", + :min => 0.1 + } + } + + OpenTox::Model::Validation.from_enanomapper algorithms: algorithms + else + algorithms = { + :descriptors => { + :method => "properties", + :categories => (category.is_a?(Array) ? [category].flatten : [category]), + }, + :similarity => { + :method => "Algorithm::Similarity.weighted_cosine", + :min => 0.5 + }, + :prediction => { + :method => "Algorithm::Caret.rf", + }, + :feature_selection => { + :method => "Algorithm::FeatureSelection.correlation_filter", + }, + } + + OpenTox::Model::Validation.from_enanomapper algorithms: algorithms + end +end +=end + +# save + +#`mongodump -h 127.0.0.1 -d development` +#`mongorestore --host 127.0.0.1` diff --git a/regression/EPAFHM.csv b/regression/EPAFHM.csv new file mode 100644 index 0000000..9092abc --- /dev/null +++ b/regression/EPAFHM.csv @@ -0,0 +1,618 @@ +"STRUCTURE_SMILES","LC50_mmol" +"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02 +"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01 +"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1", +"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03 +"CC1=C(NC=O)C=CC=C1Cl",2.75E-01 +"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03 +"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02 +"CCCSCCSCCC",4.22E-02 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"mmol/kg-bw/day" +} diff --git a/regression/daphnia_magna.csv b/regression/daphnia_magna.csv new file mode 100644 index 0000000..c5a4866 --- /dev/null +++ b/regression/daphnia_magna.csv @@ -0,0 +1,547 @@ +SMILES,LC50[mol/L] +BrC(Br)Br,0.00018197008586099826 +BrC=C(Br)Br,4.677351412871981e-05 +Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,9.571940712948441e-08 +Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,1.892343618644976e-07 +Brc1ccc(cc1)Oc1ccccc1,1.0495424286523221e-06 +C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,8.629785477669702e-07 +C/C=C/c1ccc(cc1)OC,4.6025657358135626e-08 +C1=CC2C(C1)C1C=CC2C1,7.943282347242822e-05 +C1CCC=CC1,0.00011455129414455361 +C1CCCC1,0.00015523870099580817 +C1CCCCC1,4.5708818961487516e-05 +C1CCCNC1,0.0001174897554939529 +C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.255984131337426e-08 +C=CC#N,0.00016595869074375615 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diff --git a/regression/daphnia_magna.json b/regression/daphnia_magna.json new file mode 100644 index 0000000..ff1a7bf --- /dev/null +++ b/regression/daphnia_magna.json @@ -0,0 +1,4 @@ +{ "species": "Daphnia magna", + "endpoint": "Acute toxicity", + "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm" +} diff --git a/regression/daphnia_magna_log10.csv b/regression/daphnia_magna_log10.csv new file mode 100644 index 0000000..89d223a --- /dev/null +++ b/regression/daphnia_magna_log10.csv @@ -0,0 +1,547 @@ +SMILES,-log10(LC50[mol/L]) +BrC(Br)Br,3.740 +BrC=C(Br)Br,4.330 +Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,7.019 +Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,6.723 +Brc1ccc(cc1)Oc1ccccc1,5.979 +C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,6.064 +C/C=C/c1ccc(cc1)OC,7.337 +C1=CC2C(C1)C1C=CC2C1,4.100 +C1CCC=CC1,3.941 +C1CCCC1,3.809 +C1CCCCC1,4.340 +C1CCCNC1,3.930 +C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,7.371 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+c1ccc(cc1)SSc1ccccc1,5.035006087879048e-07 +CCOC(=O)c1cccc(c1)N,0.0003006076302628232 +Clc1ccc(c(c1Cl)N)Cl,1.8620871366628657e-05 +Cc1ccc(c(c1)N(=O)=O)N,0.00016255487557504834 +Cc1ccc(c(c1)O)C(C)C,2.1281390459827135e-05 +O=Cc1ccccc1Cl,1.778279410038923e-05 +O=Cc1ccccc1O,1.883649089489802e-05 +Cc1cccc2c1cccc2,6.324118513762196e-05 +Clc1cccc2c1cccc2,1.415793779957081e-05 +Oc1cccc2c1cccc2,2.8973435877013213e-05 +Oc1ccccc1c1ccccc1,3.11171633710602e-05 +O=Cc1cc(Br)cc(c1O)Br,3.0338911841942717e-06 +OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C,2.147830474130533e-05 +c1ccc2c(c1)cccc2,4.7643098680541567e-05 +c1ccc2c(c1)nccc2,0.00035645113342624426 +COc1ccccc1N(=O)=O,0.0012473835142429433 +CCN(C1CCCCC1)CC,0.0001377209468893946 +CCN(c1ccccc1)CC,0.00010990058394325208 +OCCN(c1cccc(c1)C)CC,0.0002951209226666387 +Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,7.816278045883293e-06 +c1ccc(cc1)c1ccccc1,1.5523870099580815e-05 +Oc1ccc(cc1)c1ccccc1,3.63078054770101e-05 +OC(C(F)(F)F)C(F)(F)F,0.001452111617587742 +C=CCC(C=C)O,0.00038815036599064824 +OCCC#C,0.0005152286445817567 +CCOC(=O)c1ccccc1,5.662392890382534e-05 +O=C(c1ccccc1)CC(=O)C,6.776415076106757e-06 +CC(=O)c1cccn1C,0.0012735030810166615 +Clc1cc(Cl)c(c(c1Cl)O)Cl,4.487453899331323e-06 +ClCC(=O)c1ccc(cc1)Cl,6.194410750767812e-05 +c1ccc(cc1)c1ccncc1,0.00010375284158180127 +CCOC(=O)c1ccc(cc1)N,0.00021627185237270202 +O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2,2.7478941531023973e-05 +ON=Cc1ccccc1O,2.355049283896009e-05 +OC(=O)COc1ccc(cc1Cl)Cl,0.0014487718535447617 +OC(=O)CCCOc1ccc(cc1C)Cl,5.4701596289397216e-05 +OC(=O)CCCOc1ccc(cc1Cl)Cl,7.227698036021702e-05 +CCP(=S)(Sc1ccccc1)OCC,4.425883723626265e-06 +O=S(c1ccccc1)c1ccccc1,0.000431519076827765 +O=Cc1ccc(cc1O)O,9.484184633008979e-05 +c1ccc2c(c1)scn2,0.0004731512589614803 +Cc1ccccc1C,0.0001545254439538414 +Cc1ccccc1O,0.00012676518658578462 +Cc1ccccc1Cl,5.888436553555884e-05 +Clc1ccccc1Cl,6.397348354826482e-05 +Nc1ccccc1Cl,4.4360864393143274e-05 +Cc1ccccc1F,0.00017660378206861639 +Cc1ccccc1N,0.0007585775750291835 +Oc1ccccc1Cl,0.00010115794542598982 +Cc1ccc(c(c1)C)C,6.426877173170194e-05 +Oc1ccc(c(c1)C)C,0.00012022644346174131 +Clc1ccc(c(c1)Cl)C,2.8840315031266056e-05 +Cc1ccc(c(c1)Cl)Cl,1.8071741260109257e-05 +Nc1ccc(c(c1)Cl)Cl,4.6558609352295914e-05 +Nc1ccc(c(c1)N)C,0.011614486138403426 +Clc1ccc(c(c1)N)Cl,1.0256519262514078e-05 +Clc1cc(Cl)c(cc1Cl)Cl,1.5310874616820288e-06 +Clc1cc(Cl)c(cc1O)Cl,6.426877173170194e-06 +c1ccc(cc1)c1ccc(o1)c1ccccc1,2.2698648518838212e-07 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.00020044720273651613 +C=CCOC(=O)C(=C)C,7.85235634610071e-06 +O1CC1c1ccccc1,8.912509381337459e-05 +OCC(CBr)Br,0.0003258367010020087 +CC(C=O)CC,0.00011561122421920993 +ClCC(CCl)Cl,0.0003908408957924021 +CCC(=O)CC,0.01786487574852051 +CC(=NO)CC,0.009682778562612496 +OCCN(C(C)C)C(C)C,0.001383566378971781 +O=N(=O)c1ccc(c(c1)N(=O)=O)N,8.241381150130029e-05 +Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,1.1508003889444356e-06 +C=CCc1ccc(c(c1)OC)O,0.00014621771744567183 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+CSCCCCCCSC,4.247 +COc1cccc(c1C)OC,3.874 +CN(c1ccccn1)C,2.983 +C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,6.483 +C=CCN=C=S,6.064 +CN(N)C,3.884 +CCCC(C1(CC)C(=O)NC(=NC1=O)O)C,3.660 +CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,3.423 +OCC(O)C,0.242 +O=N(=O)c1cccc(c1N)C,3.799 +COC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1Cl)C(C)C)C,5.412 +COC(=O)C1(C)CCCC2(C1CCc1c2cc(c(c1Cl)C(C)C)Cl)C,5.758 +Oc1c(cccc1N(=O)=O)N(=O)=O,3.666 +Cc1cccc(c1O)C,3.751 +Cc1ccc(c(c1)N)N(=O)=O,3.799 +CCc1ccccc1N,3.210 +O=C1C=C(C)C(=O)c2c1cccc2,6.195 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,6.551 +Oc1c(Cl)cc(c(c1Cl)Cl)Cl,5.352 +NCC(C)(C)C,2.264 +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,5.385 +Brc1ccccc1Br,4.762 +C=CC1(C)CCC2C(=CCC3C2(C)CCCC3(C)C(=O)O)C1,5.541 +O=C=Nc1ccc(c(c1)N=C=O)C,3.025 +CCc1cccc(c1)N,3.651 +C=CCNc1ccccc1,3.569 +CCc1ccc(cc1)N,3.220 +Oc1ccc(c(c1)C)Cl,4.286 +c1ccc(cc1)CC1=NCCN1,2.745 +O=CCC(C)C,4.423 +CCCCC(=O)C,2.369 +CC=CC=CC,3.614 +N#Cc1cc(Cl)ccc1N,3.727 +CCCCCCCCCCCC(=O)C,5.741 +C=CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C)(O)C,6.384 +CC(C(C)C)N,2.487 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,3.689 +CC(Cc1ccccc1)N,3.806 +CCOCC,1.462 +O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3,5.538 +OC(C(C)C)C(C)C,2.853 +O=N(=O)c1c(C)cccc1N(=O)=O,5.005 +O=N(=O)c1cccc(c1C)N,3.483 +Cc1c(cccc1N(=O)=O)N(=O)=O,3.991 +O=CN(c1ccccc1)c1ccccc1,3.812 +CCOC(=O)C(C(=O)OCC)Cc1ccccc1,4.664 +Brc1c(O)c(Br)c(c(c1Br)Br)Br,6.720 +Clc1cc(Cl)c(c(c1Cl)Cl)Cl,6.006 +Ic1cc(I)c(c(c1)I)O,5.591 +Cc1ccc(c(c1)N(=O)=O)N(=O)=O,5.083 +Nc1ccc(c(c1)N(=O)=O)N(=O)=O,4.330 +CCCCCCOc1ccc(cc1OC)C=O,4.947 +COc1cc(OC)ccc1C=O,3.917 +CC(=O)Nc1ccccc1O,3.661 +Cc1ccc(c(c1)Cl)N,3.594 +Cc1cc(C)c(cc1N(=O)=O)N(=O)=O,4.393 +O=N(=O)c1cc(N(=O)=O)c(cc1C)O,4.856 +CCOc1ccc(c(c1)N(=O)=O)N,3.846 +CCCCCCCCCCC(=O)C,5.194 +Clc1cc(cc(c1)Cl)N(=O)=O,4.630 +Cc1cc(cc(c1)N(=O)=O)N(=O)=O,3.910 +Nc1cc(cc(c1)N(=O)=O)N(=O)=O,3.932 +O=N(=O)c1ccc(c(c1)C)N(=O)=O,5.146 +N#Cc1cccc(c1)N(=O)=O,3.391 +COC(=O)c1ccc(cc1)N(=O)=O,3.882 +N#Cc1ccc(cc1)N(=O)=O,3.787 +NC(=O)c1ccc(cc1)N(=O)=O,3.097 +Nc1ccccc1,3.078 +CC(=S)N,2.445 +COP(=O)(OC=C(Cl)Cl)OC,4.796 +O=NN(C)C,1.897 +O=N(=O)c1ccc(cc1)Oc1ccccc1,4.906 +O=CC=Cc1ccc(cc1)N(C)C,4.473 +O=S(Cc1ccccc1)Cc1ccccc1,3.459 +CC(=O)Nc1cccc(c1)O,2.126 +OCCN1CCOCC1,1.680 +ClCc1ccc(cc1)CCl,6.652 +Cc1ccc(o1)C,3.131 +Nc1cc(Cl)cc(c1)Cl,4.620 +OC(=O)C[n+]1ccccc1,3.030 +OCCCCl,2.072 +ClCCCCCCl,3.746 +Clc1c(N(=O)=O)c(Cl)cc(c1N(=O)=O)Cl,6.087 +CCCCCCCBr,5.086 +CCCSSCCC,4.759 +N#CCCCCCCC#N,2.412 +CNC(=O)Oc1cccc2c1cccc2,4.446 +BrC(C(=O)O)Br,3.499 +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,3.327 +Clc1c(Cl)ccc(c1Cl)Cl,5.361 +Nc1ccc(c(c1Cl)Cl)Cl,4.737 +O=Cc1cc(Cl)ccc1O,5.308 +Clc1cc(Cl)c(cc1N)Cl,5.001 +O=Cc1cc(ccc1Cl)N(=O)=O,4.672 +Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)N,4.181 +CCO,0.534 +O=C1c2ccccc2C(=O)c2c1c(Nc1ccccc1)cc(c2N)S(=O)(=O)O,4.540 +CCCc1ccc(cc1)O,4.093 +Clc1cccc(c1)NC(=O)c1cccc(c1O)N(=O)=O,6.077 +CN1CCCC1c1cccnc1,4.132 +NC(=O)c1ccccc1O,3.133 +O=Cc1c(F)c(F)c(c(c1F)F)F,5.251 +Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],4.399 +N#Cc1c(C)cccc1Cl,4.002 +CCCCCC=O,3.757 +Oc1cccnc1Br,2.569 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,4.828 +Oc1cccnc1Cl,2.319 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,4.706 +O=Cc1ccc(cc1)Oc1ccccc1,4.632 +CC(O)C,0.778 +CC(=O)C,0.855 +CS(=O)C,0.361 +ClC(C(Cl)(Cl)Cl)(Cl)Cl,5.242 +OC(=O)CS,3.487 +O=CN(C)C,0.841 +ClC(C(=O)N)Cl,2.725 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,8.604 +CCN(C(=O)C)CC,1.885 +C#CCN(CC#C)CC#C,2.647 +CCCCCCC(N)C,4.396 +O=N(=O)OCCOCCON(=O)=O,2.601 +CCCCCCCCC(=O)C,4.510 +CCCCCOCCCCC,4.703 +Cc1cocn1,1.777 +Cc1ncc[nH]1,2.458 +CCOC(CN(CC(OCC)OCC)C)OCC,2.618 +[O-]S(=O)(=O)c1ccc[n+](c1)Cc1ccccc1,2.015 +O=Cc1cccc(c1)Oc1ccc(cc1)C(C)(C)C,5.842 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,7.287 +CC(=CC1C(C1(C)C)C(=O)OCc1ccc(cc1C)C)C,6.665 +CCC(=O)c1ccc(cc1)N,3.009 +Cc1ccc(c(c1)O)N(=O)=O,3.513 +O=C1C2CC3CC1CC(C2)C3,3.393 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,9.354 +O=N(=O)c1ccc(c(c1N)N(=O)=O)C,4.208 +CCCCCCC1CCC(=O)O1,3.976 +COc1cc(OC)cc(c1C=O)O,4.832 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,4.404 +CCCO,1.121 +CCCCO,1.589 +CCCCCO,2.217 +c1ccccc1,3.502 +CC(Cl)(Cl)Cl,3.402 +CCCC(C1(CC)C(=O)NC(=NC1=O)S)C,4.004 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C,6.040 +Cc1c(NC=O)cccc1Cl,3.561 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,7.607 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,4.862 +NCCCN1CCN(CC1)CCCN,1.810 +C=CC(CCC=C(CCC=C(C)C)C)(O)C,5.192 +ClCCN1CCCC1,3.046 +CCCCCCCCCCCN,5.912 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,4.593 +Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C,6.634 +CCCCC(C#C)O,4.804 +CCN,2.300 +CC#N,1.399 +CC=O,3.076 +O1CC1,2.720 +ClC(=C)Cl,2.856 +CC(=O)Cl,3.272 +C[N+](C)(C)C,2.375 +CC(O)(C)C,1.063 +OCC(F)(F)F,2.925 +CC(=O)C(C)(C)C,3.061 +OC(=O)C(Cl)(Cl)C,2.693 +COP(=S)(OC)S,3.828 +ClC(C(Cl)(Cl)Cl)Cl,4.440 +OC(=O)C(Cl)(Cl)Cl,1.911 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,7.017 +ClC(C=C)CCl,4.184 +CCCCN(C=O)CCCC,3.246 +CC#CCO,3.841 +CC(=CC=C(C)C)C,4.465 +NC12CC3CC(C2)CC(C1)C3,3.782 +N#Cc1c(C)cc(nc1O)C,2.975 +ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,7.591 +O=C1NC(=O)C(N1)(C)C,0.890 +C1=CC2C(C1)C1C=CC2C1,3.407 +CCC(CC)(O)C,2.182 +CC(C#C)(CC)O,1.906 +COP(=O)(OC(=CC(=O)OC(c1ccccc1)C)C)OC,4.422 +Fc1c(N)c(F)c(c(c1F)F)F,3.693 +CC1=CCC2CC1C2(C)C,5.689 +C#CC1(O)CCCCC1,2.686 +CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC,4.691 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,4.551 +CC1=CC(=O)CC(C1)(C)C,2.737 +C=CC(=C)C,2.953 +OCC(C)C,1.691 +ClCC(Cl)C,2.928 +NCC(N)C,1.817 +CCC(O)C,1.305 +CCC(=O)C,1.352 +CC(CN)O,1.474 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,6.160 +ClCC(Cl)Cl,3.213 +ClC=C(Cl)Cl,3.470 +NC(=O)C=C,2.766 +COC(=O)C,2.269 +ClC(C(Cl)Cl)Cl,3.916 +CC(=O)C=CC1=C(C)CCCC1(C)C,4.577 +CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C,5.440 +O=P(c1ccccc1)(c1ccccc1)c1ccccc1,3.715 +O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl,5.950 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,4.691 +CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,5.264 +CCC(c1ccc(cc1)O)(C)C,4.810 +CC1(N)CCC(CC1)C(N)(C)C,3.416 +O=CC(Cc1ccc(cc1)C(C)(C)C)C,4.611 +COC(=O)C(=C)C,2.495 +CN=C1C=CC(C=C1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,6.923 +ClC(c1c(Cl)cccc1Cl)Cl,5.372 +COP(=O)(OC)O,3.845 +OCCOC(=O)C=C,4.384 +CCCCCC(C#C)O,5.485 +CCCCCCCC(=O)C,3.971 +ClC1CCCCC1Cl,3.920 +c1cc2cccc3c2c(c1)CC3,4.984 +Cc1c[nH]c2c1cccc2,4.171 +COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,7.849 +Oc1ccc(cc1)Oc1ccccc1,4.578 +CCNc1nc(NC(C)C)nc(n1)SC,4.377 +O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1,6.600 +CCOC(=O)c1ccccc1C(=O)OCC,4.116 +CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,5.490 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,5.367 +O=CC=C1N(C)c2c(C1(C)C)cccc2,4.711 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.224 +O=N(=O)c1cccc2c1cccc2,4.284 +c1ccc2c(c1)[nH]c1c2cccc1,5.292 +CC(=C)C(=O)OCCO,2.758 +COP(=O)OC,2.689 +O=C(c1ccccc1O)Nc1ccccc1,4.732 +Clc1c(Cl)cccc1Cl,4.890 +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,6.416 +OC1COC(C(C1O)O)O,0.600 +CCOC(=O)C(C(C(=O)OCC)O)O,2.501 +Brc1cscc1,4.421 +O=Cc1ccc(cc1Cl)Cl,4.988 +Clc1cc(Cl)c(c(c1)Cl)O,4.499 +NC(=O)c1ccccc1N,2.537 +O=N(=O)c1ccccc1C,3.568 +O=N(=O)c1ccccc1Cl,3.731 +O=N(=O)c1ccccc1O,2.939 +CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C,6.236 +c1ccc(cc1)SSc1ccccc1,6.298 +CCOC(=O)c1cccc(c1)N,3.522 +Clc1ccc(c(c1Cl)N)Cl,4.730 +Cc1ccc(c(c1)N(=O)=O)N,3.789 +Cc1ccc(c(c1)O)C(C)C,4.672 +O=Cc1ccccc1Cl,4.750 +O=Cc1ccccc1O,4.725 +Cc1cccc2c1cccc2,4.199 +Clc1cccc2c1cccc2,4.849 +Oc1cccc2c1cccc2,4.538 +Oc1ccccc1c1ccccc1,4.507 +O=Cc1cc(Br)cc(c1O)Br,5.518 +OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C,4.668 +c1ccc2c(c1)cccc2,4.322 +c1ccc2c(c1)nccc2,3.448 +COc1ccccc1N(=O)=O,2.904 +CCN(C1CCCCC1)CC,3.861 +CCN(c1ccccc1)CC,3.959 +OCCN(c1cccc(c1)C)CC,3.530 +Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,5.107 +c1ccc(cc1)c1ccccc1,4.809 +Oc1ccc(cc1)c1ccccc1,4.440 +OC(C(F)(F)F)C(F)(F)F,2.838 +C=CCC(C=C)O,3.411 +OCCC#C,3.288 +CCOC(=O)c1ccccc1,4.247 +O=C(c1ccccc1)CC(=O)C,5.169 +CC(=O)c1cccn1C,2.895 +Clc1cc(Cl)c(c(c1Cl)O)Cl,5.348 +ClCC(=O)c1ccc(cc1)Cl,4.208 +c1ccc(cc1)c1ccncc1,3.984 +CCOC(=O)c1ccc(cc1)N,3.665 +O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2,4.561 +ON=Cc1ccccc1O,4.628 +OC(=O)COc1ccc(cc1Cl)Cl,2.839 +OC(=O)CCCOc1ccc(cc1C)Cl,4.262 +OC(=O)CCCOc1ccc(cc1Cl)Cl,4.141 +CCP(=S)(Sc1ccccc1)OCC,5.354 +O=S(c1ccccc1)c1ccccc1,3.365 +O=Cc1ccc(cc1O)O,4.023 +c1ccc2c(c1)scn2,3.325 +Cc1ccccc1C,3.811 +Cc1ccccc1O,3.897 +Cc1ccccc1Cl,4.230 +Clc1ccccc1Cl,4.194 +Nc1ccccc1Cl,4.353 +Cc1ccccc1F,3.753 +Cc1ccccc1N,3.120 +Oc1ccccc1Cl,3.995 +Cc1ccc(c(c1)C)C,4.192 +Oc1ccc(c(c1)C)C,3.920 +Clc1ccc(c(c1)Cl)C,4.540 +Cc1ccc(c(c1)Cl)Cl,4.743 +Nc1ccc(c(c1)Cl)Cl,4.332 +Nc1ccc(c(c1)N)C,1.935 +Clc1ccc(c(c1)N)Cl,4.989 +Clc1cc(Cl)c(cc1Cl)Cl,5.815 +Clc1cc(Cl)c(cc1O)Cl,5.192 +c1ccc(cc1)c1ccc(o1)c1ccccc1,6.644 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,3.698 +C=CCOC(=O)C(=C)C,5.105 +O1CC1c1ccccc1,4.050 +OCC(CBr)Br,3.487 +CC(C=O)CC,3.937 +ClCC(CCl)Cl,3.408 +CCC(=O)CC,1.748 +CC(=NO)CC,2.014 +OCCN(C(C)C)C(C)C,2.859 +O=N(=O)c1ccc(c(c1)N(=O)=O)N,4.084 +Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,5.939 +C=CCc1ccc(c(c1)OC)O,3.835 +O=Cc1ccco1,3.660 +O=Cc1cccs1,3.460 +Nc1cccc(c1)C(F)(F)F,3.769 +CC(c1ccc(cc1)O)(C)C,4.463 +CC(c1ccccc1)C,4.279 +CC(=O)c1ccccc1,2.870 +ClC(=O)c1ccccc1,3.615 +O=N(=O)c1ccccc1,3.022 +COc1c(N(=O)=O)c(C=O)cc(c1O)Br,3.575 +Nc1cccc(c1)C(=O)C,2.550 +Cc1cccc(c1)N(=O)=O,3.660 +O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,5.303 +O=N(=O)c1ccc(c(c1)C)N,3.242 +O=N(=O)c1ccc(c(c1)N)C,3.345 +O=Cc1cccc(c1)N(=O)=O,4.416 +O=N(=O)c1cccc(c1)N(=O)=O,4.239 +CC1=CC=C(CC1)C(C)C,4.638 +Cc1ccc(cc1)N(C)C,3.415 +Cc1ccc(cc1)N(=O)=O,3.441 +CC(COC(=O)C=C)O,4.590 +CC(=O)O,2.661 +CCOC(=O)C=CC(=O)OCC,4.282 +CC1CCC(C(C1)O)C(C)C,3.919 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,3.350 +CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C,5.749 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,8.916 +CC(C(Cl)(Cl)Cl)(O)C,3.130 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,6.683 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,8.433 +BrC1C(=O)C2(C(C1CC2)(C)C)C,3.529 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.093 +OCCC=CCC,2.494 +C[N+](c1ccccc1)(C)C,3.017 +c12c(cc(Cl)cc1)OC(=O)N2CSP(=S)(OCC)OCC,6.238 +C1(=O)C=CSN1CCCCCCCC,6.183 +C1(=O)C(Br)=C(C)NC(=O)N1C(C)CC,3.152 +C12C(=O)c3c(C(=O)C=1SC(C#N)=C(C#N)S2)cccc3,6.254 +C1(=O)N(C2CCCCC2)C(=O)N(C)C(N(C)C)=N1,2.964 +C1(=O)c2c(cccc2)OC(c2ccccc2)=C1,4.803 +CN1c2ncn(C)c2C(=O)N(C)C1=O,3.109 +c1(C2C(=O)C(c3cc(C(F)(F)F)ccc3)=CN(C)C=2)ccccc1,4.040 +C1(O)c2c(cccc2)OC(=O)C=1CC1C(=O)Oc2c(C=1O)cccc2,4.818 +C1(=O)c2c(cccc2)N=NN1CSP(=S)(OC)OC,5.317 +C1(=O)C(Cl)=C(SCc2ccc(C(C)(C)C)cc2)C=NN1C(C)(C)C,8.201 diff --git a/regression/fathead_minnow_log10.json b/regression/fathead_minnow_log10.json new file mode 100644 index 0000000..342dd96 --- /dev/null +++ b/regression/fathead_minnow_log10.json @@ -0,0 +1,4 @@ +{ "species": "Fathead minnow", + "endpoint": "Acute toxicity", + "source": "http://michem.disat.unimib.it/chm/download/toxicityfish.htm" +} diff --git a/scripts/bbp2blood-brain-barrier.rb b/scripts/bbp2blood-brain-barrier.rb new file mode 100644 index 0000000..aab8872 --- /dev/null +++ b/scripts/bbp2blood-brain-barrier.rb @@ -0,0 +1,18 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox + +CSV.open("../classification/blood-brain-barrier.csv", "wb") do |csv| + CSV.read("../classification/bbp2.smi",{:col_sep => "\t"}).each do |line| + smi = line.first + act = line[-2] + p smi, act + if act =~ /p/i + csv << [smi, "penetrating"] + elsif act =~ /n/i + csv << [smi, "nonpenetrating"] + else + p "unknown act '#{act}'" + end + end +end + diff --git a/scripts/modena2lazar.rb b/scripts/modena2lazar.rb new file mode 100644 index 0000000..801106b --- /dev/null +++ b/scripts/modena2lazar.rb @@ -0,0 +1,31 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox + +descriptors = ["Material","Coating","Primary size 1st Dimension [nm]","Primary size 2nd Dimension [nm]","Aspect ratio","Surface area [m2/g]","Zeta potential [mV]","Size in situ [nm]"] + +conditions = ["Assay","Treatment time","Cell type","Serum concentration","Dispersion protocol"] +endpoints = ["EC25 (ug/ml)","EC50 (ug/ml)","slope EC50 (ug/ml)","EC25 (mm2/ml)","EC50 (mm2/ml)","slope EC50 (surface area)","EC25 (10E12 particles/ml)","EC50 (10E12 particles/ml)","slope EC50 (number)"] + +descriptor_csv = CSV.open("../regression/MODENA-descriptors.csv", "wb") +#endpoint_csvs +#endpoins.each do |e| + +#descriptor_csv << ["ID"]+descriptors +input = CSV.read("../src/MODENA-EC50_EC25.csv") +header = input.shift +descriptor_indices = descriptors.collect{|d| header.index d} +condition_indices = conditions.collect{|c| header.index c} +condition_parameters = [] +condition_counts = {} +input.each do |line| + id = line[0]+"_"+line[1].gsub(" ","_") + #descriptor_csv << [id]+descriptor_indices.collect{|i| line[i]} + conds = condition_indices.collect{|i| line[i]} + condition_parameters << conds + condition_counts[conds] ||= 0 + condition_counts[conds] += 1 +end +#descriptor_csv.close +p condition_parameters.size +p condition_parameters.uniq.size +p condition_counts.sort{|a,b| b.last <=> a.last} diff --git a/src/bbp2.smi b/src/bbp2.smi new file mode 100644 index 0000000..6cb0c19 --- /dev/null +++ b/src/bbp2.smi @@ -0,0 +1,415 @@ +c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O 1 35 n 1 +NCCc1cn2c(n1)cccc2 2 1-47 n 1 +CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O 3 1-48 p 1 +c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1 4 9-OH-risperidone p 1 +c12c(C(c3ccccc3)=NCc3n1c(nn3)C)cc(Cl)cc2 5 Alprazolam p 1 +C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C 6 Amitriptyline p 1 +c12c(ncnc1O)[nH]nc2 7 Allopurinol p 1 +n1(c2ccccc2)n(c(C)cc1=O)C 8 Antipyrine p 1 +c1(c(cccc1)OC(C)=O)C(O)=O 9 Aspirin p 1 +N(C(NCCCl)=O)(CCCl)N=O 10 BCNU p 1 +c12c(n(c(=O)n(c1=O)C)C)ncn2C 11 Caffeine p 1 +N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O 12 Carbamazepine p 1 +c1(N(CCCl)CCCl)ccc(CCCC(O)=O)cc1 13 Chlorambucil n 1 +N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C 14 Chlorpromazine p 1 +c1(c([nH]cn1)C)CSCCN\C(=[NH]\C#N)NC 15 Cimetidine n 1 +c1(NC=2NCCN2)c(cccc1Cl)Cl 16 Clonidine p 1 +c12[C@]34[C@@H]5[C@H]([N@@](C)CC4)Cc2ccc(c1O[C@H]3[C@@H](O)C=C5)OC 17 Codeine p 1 +N1(c2c(CCc3c1cccc3)cccc2)CCCNC 18 Desipramine p 1 +n1(c2c(c(ncn2)O)nc1)[C@@H]1O[C@H](CO)CC1 19 Didanosine n 1 +n1(c2c(cc(Cl)cc2)[nH]c1=O)C1CCN(CCCn2c3c(cccc3)[nH]c2=O)CC1 20 Domperidone p 1 +N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCCO)CC1 21 Hydroxyzine p 1 +c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1 22 Ibuprofen p 1 +c1c(c(ncc1)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)OC 23 Icotidine n 1 +N1(c2c(CCc3c1cccc3)cccc2)CCCN(C)C 24 Imipramine p 1 +c12c(c(CC(O)=O)c(n1C(c1ccc(Cl)cc1)=O)C)cc(OC)cc2 25 Indometacin n 1 +c12c(C(N(Cc3n1cnc3c1noc(n1)C(C)C)C)=O)c(ccc2)Cl 26 L-663581 p 1 +CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc(C)nc3)c[nH]2)o1 27 Lupitidine n 1 +N(c1ccccn1)(Cc1ccc(OC)cc1)CCN(C)C 28 Mepyramine p 1 +N12[C@H](c3c(cccc3)Cc3c1cccc3)C[N@](C)CC2 29 Mianserin p 1 +c12c(C(c3c(cccc3)F)=NCc3n1c(nc3)C)cc(Cl)cc2 30 Midazolam p 1 +N12[C@H](c3c(cccc3)Cc3c1nccc3)C[N@](C)CC2 31 Mirtazapine p 1 +N1(c2c(NC(c3c1nccc3)=O)c(ccn2)C)C1CC1 32 Nevirapine p 1 +C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F 33 Org12962 p 1 +c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1 34 Org30526 p 1 +c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O 35 Org32104 p 1 +c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2 36 Org34167 p 1 +c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O 37 Org4428 p 1 +c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C 38 Org5222 p 1 +c12C(c3ccccc3)=N[C@H](O)C(Nc1ccc(c2)Cl)=O 39 Oxazepam p 1 +c1(oc([CH2+]SCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)C 40 Ranitidine n 1 +c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c(CCCC3)nc2C)=O)CC1 41 Risperidone p 1 +C1(C(NC(=[O-])NC1=O)=O)([C@H](CCC)C)[CH-]C 42 Pentobarbital p 1 +c12[C@]3([C@H]([N@](C)CC3)N(c1ccc(c2)OC(Nc1ccccc1)=O)C)C 43 Phenserine p 1 +c12[C@]3([C@@H](N(C)c1ccc(c2)OC(NC)=O)[N@](C)CC3)C 44 Physostigmine p 1 +N1(c2c(Sc3c1cccc3)cccc2)CCCN(C)C 45 Promazine p 1 +c1(c(cccc1)O)C(O)=O 46 Salicylicacid n 1 +c1c(c(ncc1Br)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)C 47 Temelastine n 1 +c12c(n(c(=O)n(c1=O)C)C)nc[nH]2 48 Theophylline p 1 +N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1[N@@](CCCC1)C 49 Thioridazine p 1 +C1[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)CC[C@@]2([C@@](C#C)(O)C1)C 50 Tibolone p 1 +c1(nc(NC(N)=[NH2])sc1)CSCCN\C(=[NH]\C#N)NC 51 Tiotidine p 1 +C(CCC)(CCC)C(=O)[O-] 52 Valproicacid p 1 +c1([C@](CCC[N@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC 53 Verapamil p 1 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2 54 Zolantidine p 1 +n12c3c(C(c4c(cccc4)F)=NCc1cnc2CO)cc(Cl)cc3 55 1-hydroxymidazolam p 2 +C(C)(Cl)(Cl)Cl 56 111-trichloroethane p 2 +C(CCl)(F)(F)F 57 111-trifluoro-2-chloroethane p 2 +CC(CCC)C 58 2-methylpentane p 2 +CC(CO)C 59 2-methylpropanol p 2 +CC(CC)(C)C 60 22-dimethylbutane p 2 +CC[C@H](CCC)C 61 3-methylhexane p 2 +CCC(CC)C 62 3-methylpentane p 2 +c12c(C(c3c(cccc3)F)=N[C@@H](c3n1c(nc3)C)O)cc(Cl)cc2 63 4-hydroxymidazolam p 2 +c1c(NC(C)=O)ccc(O)c1 64 Acetaminophen p 2 +n1(c2ccccc2)c(c(N(C)C)c(n1C)C)=O 65 Aminopyrine p 2 +C1(C(NC(=O)NC1=O)=O)(CCC(C)C)CC 66 Amobarbital p 2 +c1(ccc(CC(N)=O)cc1)OC[C@@H](CNC(C)C)O 67 Atenolol n 2 +c1ccccc1 68 Benzene p 2 +c12n(c3c(c(ccc3)Br)C(N3[C@H]1CCC3)=O)cnc2C(OC(C)(C)C)=O 69 Bretazenil p 2 +c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Br)cc1 70 Bromperidol p 2 +CCC(C)=O 71 Butanone p 2 +c12N(c3ccccc3)C(CC(N(c1ccc(c2)Cl)C)=O)=O 72 Clobazam p 2 +C1CCCCC1 73 Cyclohexane p 2 +C1CC1 74 Cyclopropane p 2 +N1(c2c(CCc3c1cccc3)cccc2)CCCN 75 Desmethyldesipramine p 2 +C=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1 76 Diazepam p 2 +C(Cl)Cl 77 Dichloromethane p 2 +CCOCC 78 Diethylether p 2 +C=COC=C 79 Divinylether p 2 +C([C@@H](F)Cl)(OC(F)F)(F)F 80 Enflurane p 2 +C(C)O 81 Ethanol p 2 +c1(ccccc1)CC 82 Ethylbenzene p 2 +n12c3c(C(=O)N(Cc1c(C(OCC)=O)nc2)C)cc(F)cc3 83 Flumazenil p 2 +c12C(c3c(cccc3)F)=[NH+]CC(N(c1ccc(c2)[N+](=O)[O-])C)=O 84 Flunitrazepam p 2 +c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(CCO)CC1 85 Fluphenazine p 2 +C(COC=C)(F)(F)F 86 Fluroxene p 2 +c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Cl)cc1 87 Haloperidol p 2 +C([C@@H](Cl)Br)(F)(F)F 88 Halothane p 2 +CCCCCCC 89 Heptane p 2 +CCCCCC 90 Hexane p 2 +C=1([C@]2(C(N(C(=O)NC2=O)C)=O)C)CCCCC1 91 Hexobarbital p 2 +c12ccccc2C[C@H]([C@H]1NC([C@H](Cc1ccccc1)C[C@@H](CN1[C@@H](C[N@](Cc2cccnc2)CC1)C(NC(C)(C)C)=O)O)=O)O 92 Indinavir p 2 +C([C@H](OC(F)F)Cl)(F)(F)F 93 Isoflurane p 2 +c12N(c3c(cccc3)Sc1ccc(c2)[S@@](C)=O)CC[C@H]1[N@@](CCCC1)C 94 Mesoridazine p 2 +C1([C@](C(NC(N1C)=[O-])=O)([C@@H](C#CCC)C)CC=C)=[O-] 95 Methohexital p 2 +C(C(Cl)Cl)(OC)(F)F 96 Methoxyflurane p 2 +C1(CCCC1)C 97 Methylcyclopentane p 2 +c12c3c(ccc1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]24CC[N@@]1C)O3)O)O 98 Morphine p 2 +N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC 99 Nor-1-chlorpromazine p 2 +N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN 100 Nor-2-chlorpromazine p 2 +N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1 101 Northioridazine p 2 +C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O 102 Org13011 p 2 +O=c1c2c([nH]c(=O)n1C)ncn2C 103 Paraxanthine p 2 +CCCCC 104 Pentane p 2 +N1(N(c2ccccc2)C(=O)C(C1=O)CCCC)c1ccccc1 105 Phenylbutazone p 2 +c1([C@@]2(c3ccccc3)NC(=[O-])NC2=O)cccc[c-]1 106 Phenytoin p 2 +CCCO 107 Propanol p 2 +CC(C)=O 108 Propanone p 2 +c12c(OC[C@@H](CNC(C)C)O)cccc1cccc2 109 Propranolol p 2 +c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC 110 Quinidine p 2 +c1c2c(sc1)C(N(Cc1n2cnc1C(=O)OC(C)(C)C)C)=O 111 RO19-4603 p 2 +C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O 112 SKF101468 p 2 +C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O 113 SKF89124 p 2 +N(C(=O)c1c(O)cccc1)CC(=O)O 114 Salicyluricacid p 2 +C[N@@]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(cc12)S(C)(=O)=O 115 Sulforidazine p 2 +C([C@@H](F)Br)C(F)(F)F 116 Teflurane p 2 +c12c(c([nH]c(n1C)=O)=O)n(C)cn2 117 Theobromine p 2 +C1(C(C(NC(N1)=S)=O)([C@@H](CCC)C)CC)=O 118 Thiopental P 2 +c1(ccccc1)C 119 Toluene p 2 +c12c(C(c3c(cccc3)Cl)=NCc3n1c(nn3)C)cc(Cl)cc2 120 Triazolam p 2 +c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(C)CC1 121 Trifluoperazine p 2 +C(=C\Cl)(\Cl)Cl 122 Trichloroethylene p 2 +C(Cl)(Cl)Cl 123 Trichloromethane p 2 +c1c(nccc1)CCNC 124 Y-G14 p 2 +c1c(nccc1)CCN(C)C 125 Y-G15 p 2 +n1c(scc1)CCN 126 Y-G16 p 2 +n1c(scc1c1ccccc1)CCN 127 Y-G19 n 2 +c1c(nc2n1cccc2)CCN 128 Y-G20 n 2 +n1([C@H]2C[C@H](N=[N+]=N)[C@H](O2)CO)c([nH]c(=O)c([cH+]1)C)=O 129 Zidovudine p 2 +c1c(cccc1C)C 130 m-Xylene p 2 +c1(c(cccc1)C)C 131 o-Xylene p 2 +c1(ccc(C)cc1)C 132 p-Xylene p 2 +CC(C)O 133 2-propanol p 3 +c12[C@@H]3[C@@H](c4c(cccc4)N(c1cccc2)C(N)=O)O3 134 Carbamazepineepoxide p 3 +c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2 135 SB-222200 P 3 +c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl 136 Tertbutylchlorambucil P 3 +C(=C)(Cl)(Cl)Cl 137 Trichloroethene p 3 +c1(ncccc1NC(C)C)N1CCN(C(c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)=O)CC1 138 Delavirdine n 4 +C(c1ccccc1)(c1ccccc1)OC1CCN(CCCC(c2ccc(C(C)(C)C)cc2)=O)CC1 139 Ebastine n 4 +N1(c2c(NC(c3c1cccc3)=O)cccn2)C(CN1CCN(C)CC1)=O 140 Pirenzepine p 4 +c12c(Sc3c(N1C[C@@H](N(C)C)C)cccc3)cccc2 141 Promethazine P 4 +s1cc(CSCCN\C(NC)=[NH]\C#N)nc1\[NH]=C(\N)N 142 38508 p 4 +c1cc(c2nc(sc2)CCN)ccc1 143 22767 n 4 +c1cc(CCNC)ncc1 144 24228 p 4 +c1cc(CCN(C)C)ncc1 145 24593 p 4 +s1c(ncc1)CCN 146 24959 p 4 +c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1 147 25324 p 4 +c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C 148 7-K06 p 5 +c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F 149 7-K08 p 5 +c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3 150 7-K10 p 5 +c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br 151 12 n 6 +c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-] 152 14 p 6 +c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C 153 15 p 6 +n1c(csc1\[NH]=C(\N)N)c1ccccc1 154 16 p 6 +n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N 155 17 n 6 +n1c(csc1\[NH]=C(\N)N)c1cccc(c1)NC(C)=O 156 18 n 6 +n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N 157 19 n 6 +s1cc(nc1\[NH]=C(\N)N)C 158 2 p 6 +c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-] 159 22 p 6 +[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-] 160 23 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C 161 24 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1 162 25 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCO 163 26 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1 164 27 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1 165 28 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2 166 30 p 6 +c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O 167 4 n 6 +CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C 168 38480 n 6 +c1(nccc(c1)c1nc([nH]n1)N)N(C)C 169 BBcpd10 n 6 +n1(c(c2nc[nH]c2n(c1=O)C)=O)C 170 9-C1 p 7 +c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1 171 9-C15 p 7 +c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC 172 9-C17 p 7 +c1(c(cc2n(ncc2c1)CCN)Cl)Cl 173 9-C7 p 7 +c12c(n([C@@H]3C[C@H](CO)C=C3)cn2)nc(N)nc1NC1CC1 174 Abacavir p 8 +c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OC[C@@H](CNC(C)C)O 175 Acebutolol p 8 +c12c(ncn1COCCO)c([nH]c(n2)N)=O 176 Aciclovir p 8 +c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2 177 Albendazole p 8 +C12(CC3CC(C1)CC(C2)C3)N 178 Amantadine p 8 +c1(ccccc1)C[C@H](C)N 179 Amfetamine p 8 +S(CCNCCCN)P(O)(O)=O 180 Amifostine n 8 +O([C@H]1[C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)NC([C@H](CCN)O)=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)N)CO 181 Amikacin p 8 +c1(c(cc(N)cc1)O)C(O)=O 182 Aminosalicylicacid n 8 +n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)c(nc(N)cc1)=O 183 Cytarabine p 8 +c1(c(nc[nH]1)C(N)=O)\N=N\N(C)C 184 Dacarbazine p 8 +c12c([C@H](C[C@@](C2)(C(C)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O 185 Daunorubicin n 8 +C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4[C@H]([C@@H]13)O)Cl)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O 186 Demeclocycline n 8 +Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1 187 Desmethylclobazam p 8 +C=1(c2c(NC(CN1)=O)ccc(c2)Cl)c1ccccc1 188 Desmethyldiazepam p 8 +N1(c2c(Sc3c1cccc3)cccc2)CCCNC 189 Desmonomethylpromazine p 8 +N1(C[C@@H](N2CC(NC(C2)=O)=O)C)CC(NC(C1)=O)=O 190 Dexrazoxane n 8 +c12[C@@]34[C@@H]([C@H]([N@@](C)CC3)Cc1ccc(c2)OC)CCCC4 191 Dextromethorphan p 8 +N12[C@]([C@@H]3CCCN3C([C@@H]1Cc1ccccc1)=O)(OC(NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O 192 Dihydroergotamine n 8 +N(C(SSC(N(CC)CC)=S)=S)(CC)CC 193 Disulfiram p 8 +c12c([C@H](C[C@@](C2)(C(CO)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O 194 Doxorubicin n 8 +C=1([C@]2([C@H]([C@@H](C(O)=C(C2=O)C(N)=O)N(C)C)[C@H]([C@@H]2[C@H](c3cccc(c3C(C12)=O)O)C)O)O)O 195 Doxycycline p 8 +c12[C@](C#CC3CC3)(OC(=O)Nc1ccc(c2)Cl)C(F)(F)F 196 Efavirenz n 8 +N1([C@@H](CCC1)C(O)=O)C([C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)=O 197 Enalapril n 8 +c1(cc(c(O)cc1)O)[C@H](CNC)O 198 Epinephrine n 8 +c1(c(c(c(OCC(O)=O)cc1)Cl)Cl)C(C(CC)=C)=O 199 Etacrynicacid n 8 +N([C@H](CC)CO)CCN[C@H](CC)CO 200 Ethambutol n 8 +c1(cc(ncc1)CC)C(N)=S 201 Ethionamide p 8 +C1([C@@](CC(=O)N1)(CC)C)=O 202 Ethosuximide p 8 +c12[C@H]([C@@H]3[C@H](COC3=O)[C@@H](c1cc1OCOc1c2)O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2)[C@@H]([C@H]1O)O)c1cc(c(O)c(c1)OC)OC 203 Etoposide n 8 +c1(nc(CSCC\C(=[NH]\S(N)(=O)=O)N)cs1)\[NH]=C(\N)N 204 Famotidine p 8 +c1(C(Cn2cncn2)(Cn2cncn2)O)c(cc(F)cc1)F 205 Fluconazole p 8 +P(C(=O)O)(=O)(O)O 206 Foscarnetsodium p 8 +C1(CC(O)=O)(CCCCC1)CN 207 Gabapentin p 8 +N12[C@@H]([C@@H](NC(c3c4c(ccc3OCC)cccc4)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 208 Nafcillin n 8 +c12c(c(c(C(O)=O)cn1CC)=O)ccc(n2)C 209 Nalidixicacid n 8 +C1[C@@H]2CCCC[C@@H]2C[N@](C[C@H]([C@@H](NC(c2c(c(ccc2)O)C)=O)CSc2ccccc2)O)[C@@H]1C(NC(C)(C)C)=O 210 Nelfinavir n 8 +N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1 211 Norepinephrine n 8 +c12c([nH]c(n1)[S@@](Cc1c(c(c(C)cn1)OC)C)=O)ccc(c2)OC 212 Omeprazole n 8 +N12[C@@H]([C@@H](NC(c3c(c4ccccc4)noc3C)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 213 Oxacillin n 8 +c1(ccc(O)cc1)NC(C)=O 214 Paracetamol p 8 +c12[C@]3([C@H]([C@H]([N@@](C\C=C(\C)C)CC3)Cc1ccc(c2)O)C)C 215 Pentazocine p 8 +n1(c2c([C@@H](CNC=N2)O)nc1)[C@@H]1O[C@H](CO)C(C1)O 216 Pentostatin p 8 +C1(c2ccccc2)(C(OCC)=O)CCN(C)CC1 217 Pethidine p 8 +c1(c(nc(N)cc1)N)\N=N\c1ccccc1 218 Phenazopyridine n 8 +C1(c2ccccc2)(C(NC(=O)NC1=O)=O)CC 219 Phenobarbital p 8 +N12[C@@H]([C@@H](NC(COc3ccccc3)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 220 Phenoxymethylpenicillin n 8 +c12c([nH]cc2)cccc1OC[C@@H](CNC(C)C)O 221 Pindolol p 8 +c12c(C[C@@H]([C@@H](C([C@H]([C@@H](C)O)O)=O)OC)[C@@H](C1=O)OC1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@]([C@H](O)[C@H](O4)C)(C)O)[C@H](O)[C@H](O3)C)[C@H](O)[C@H](O1)C)cc1cc(O[C@H]3C[C@@H](O[C@H]4C[C@H]([C@H](O)[C@H](O4)C)O)[C@@H](O)[C@H](O3)C)c(c(c1c2O)O)C 222 Plicamycin p 8 +C=12[C@@H]([C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C[C@@H](O)C1)OC([C@H](CC)C)=O 223 Pravastatin n 8 +c12[C@@H]3N(C(CN(C3)C(C3CCCCC3)=O)=O)CCc1cccc2 224 Praziquantel p 8 +c1(S(N(CCC)CCC)(=O)=O)ccc(C(O)=O)cc1 225 Probenecid n 8 +c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC 226 Trimethoprim p 8 +c12c(ccc(CNc3cc(c(OC)c(c3)OC)OC)c1C)nc(N)nc2N 227 Trimetrexate n 8 +C(CO)(CO)(CO)N 228 Trometamol n 8 +c12n(c3c(cc(F)cc3)F)cc(C(O)=O)c(c1cc(F)c(n2)N1C[C@@H]2C(N)[C@H]2C1)=O 229 Trovafloxacin p 8 +C(N)(N)=O 230 Urea p 8 +C=1(C2CCC(c3ccc(Cl)cc3)CC2)C(c2c(cccc2)C(C1O)=O)=O 231 Atovaquone n 8 +C1(C[C@@H]2N(C)[C@H](C1)CC2)OC([C@H](c1ccccc1)CO)=O 232 Atropine p 8 +C(CCCCCCCC(O)=O)(O)=O 233 Azelaicacid n 8 +O([C@H]1[C@@H]([C@@H](O[C@@H]2C[C@]([C@@H](O)[C@@H](O2)C)(OC)C)[C@@H](C(O[C@@H]([C@](C)(O)C([C@H]([N@@](C[C@@H](C[C@@]1(C)O)C)C)C)O)CC)=O)C)C)[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O 234 Azithromycin n 8 +C([C@@H]1C(N[C@@H](Cc2c[nH]cn2)C(N[C@@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N1)=O)[C@H](CC)C)=O)CCCN)=O)CCCCNC([C@@H](NC([C@H](NC([C@@H](NC([C@H]1N=C([C@@H]([C@@H](CC)C)N)SC1)=O)CC(C)C)=O)CCC(O)=O)=O)[C@H](CC)C)=O)CC(N)=O)=O)CC(O)=O)=O)=O)c1ccccc1 235 Bacitracin n 8 +C([N+](C)(C)C)[C@@H](OC(N)=O)C 236 Bethanechol n 8 +c1(c(cccc1)Br)C[N+](CC)(C)C 237 Bretyliumtosilate n 8 +N12[C@](C3N(CCC3)C([C@@H]2CC(C)C)=O)(O[C@](C1=O)(NC([C@@H]1C=C2c3c4c(c(Br)[nH]c4ccc3)C[C@H]2[N@@](C1)C)=O)C(C)C)O 238 Bromocriptine n 8 +c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O 239 Buprenorphine p 8 +c1(C([C@@H](NC(C)(C)C)C)=O)cc(ccc1)Cl 240 Bupropion p 8 +O(S(C)(=O)=O)CCCCOS(C)(=O)=O 241 Busulfan p 8 +N12[C@@H]([C@@H](NC([C@H](c3ccccc3)C(=O)O)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 242 Carbenicillin p 8 +N(C(NCCCl)=O)(CCCl)N=O 243 Carmustine p 8 +N12[C@H]([C@@H](NC([C@H](C=3CC=CCC3)N)=O)C1=O)SCC(=C2C(O)=O)C 244 Cefradine n 8 +C1([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)CCC([N+](=O)=[O-])C[CH+]1 245 Chloramphenicol p 8 +c12c(nccc1N[C@@H](CCCN(CC)CC)C)cc(Cl)cc2 246 Chloroquine p 8 +c12c(cc(Cl)c(c1)S(N)(=O)=O)N=CNS2(=O)=O 247 Chlorothiazide n 8 +c1(c(cc(N)c(c1)Cl)OC)C(N[C@@H]1[C@H](C[N@@](CCCOc2ccc(F)cc2)CC1)OC)=O 248 Cisapride p 8 +n1(c2c(c(nc(n2)Cl)N)nc1)[C@@H]1O[C@H](CO)C(C1)O 249 Cladribine p 8 +C(c1ccccc1)([C+]1CCCCC1)(C(O[C@@H]1C2CC[N+](C1)(C)CC2)=O)O 250 Clidiniumbromide n 8 +n1(c2c(nc3c1cccc3)cc(Nc1ccc(Cl)cc1)c(\c2)=N/C(C)C)c1ccc(Cl)cc1 251 Clofazimine n 8 +N1(c2c(CCc3c1cccc3)ccc(c2)Cl)CCCN(C)C 252 Clomipramine p 8 +c12c3c([C@@H](NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC 253 Colchicine n 8 +c12c(oc(C(=O)O)cc2=O)cccc1[O-]CC(COc1c2c(oc(C(=O)O)cc2=O)ccc1)O 254 Cromoglicicacid n 8 +C1([C@@H](CON1)N)=O 255 Cycloserine p 8 +[c-]12c(nc[n+]1COC(CO)CO)c(=[O-])[nH]c(n2)N 256 Ganciclovir p 8 +c12c(cc(Cl)c(c1)S(N)(=O)=O)NCNS2(=O)=O 257 Hydrochlorothiazide n 8 +C(NO)(N)=O 258 Hydroxycarbamide p 8 +[N+]1([C@H]2CC(OC([C@H](c3ccccc3)CO)=O)C[C@@H]1CC2)(C(C)C)C 259 Ipratropiumbromide n 8 +c1(C(NN)=O)ccncc1 260 Isoniazid p 8 +c1([C@]2(O[C@H](COc3ccc(N4CCN(c5ccc(n6c(n([C@@H](CC)C)nc6)=O)cc5)CC4)cc3)CO2)Cn2cncn2)c(cc(Cl)cc1)Cl 261 Itraconazole n 8 +C1([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)N)CO)[C@@H](C[C@@H]([C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)N)N)O 262 Kanamycin n 8 +c1([C@@]2(O[C@@H](COc3ccc(N4CCN(C(C)=O)CC4)cc3)CO2)Cn2ccnc2)c(cc(Cl)cc1)Cl 263 Ketoconazole n 8 +c1(cc(ccc1)[C@@H](C(O)=O)C)C(c1ccccc1)=O 264 Ketoprofen p 8 +n12c([C@H](C(O)=O)CC2)ccc1C(c1ccccc1)=O 265 Ketorolac n 8 +c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2[C@@H](C)CO3)=O 266 Levofloxacin p 8 +O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](CO)O 267 Mannitol n 8 +[C+](c1ccccc1)(c1ccccc1)(C(O[C@@H]1C[N+](CCC1)(C)C)=O)O 268 Mepenzolatebromide n 8 +c1(cc(ccc1)O)[C@H]([C@H](C)N)O 269 Metaraminol n 8 +c12c(ncc(n1)CN(c1ccc(C(N[C@@H](CCC(O)=O)C(O)=O)=O)cc1)C)nc(N)nc2N 270 Methotrexate n 8 +c1(ccc(CCOC)cc1)OC[C@@H](CNC(C)C)O 271 Metoprolol p 8 +n1(c(cnc1C)[N+](=O)=[O-])CCO 272 Metronidazole p 8 +C1=2[C@H]([C@H]3[C@]([C@@](C#CC)(O)CC3)(C)C[C@@H]1c1ccc(N(C)C)cc1)CCC=1C2CCC(C1)=O 273 Mifepristone n 8 +C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O 274 Minocycline p 8 +c1(C(NCCN2CCOCC2)=O)ccc(Cl)cc1 275 Moclobemide p 8 +C1(c2c(Oc3c1cccc3)cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O 276 Propanthelinebromide n 8 +c1(cnccn1)C(N)=O 277 Pyrazinamide p 8 +c1(OC(N(C)C)=O)c[n+](ccc1)C 278 Pyridostigminebromide p 8 +c1(c2ccc(Cl)cc2)c(nc(N)nc1N)CC 279 Pyrimethamine p 8 +c12c([C@H]([C@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC 280 Quinine n 8 +n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)nc(C(N)=O)cn1 281 Ribavirin p 8 +C([C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)NC([C@@H](NC(N(Cc1nc(C(C)C)sc1)C)=O)C(C)C)=O)c1ccccc1 282 Ritonavir n 8 +C1[N@]([C@@H](C[C@@H]2CCCC[C@H]12)C(NC(C)(C)C)=O)C[C@H]([C@H](Cc1ccccc1)NC([C@@H](NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O 283 Saquinavir n 8 +C(C(F)(F)F)(C(F)(F)F)OCF 284 Sevoflurane p 8 +C1(C(C(C(I)[C-](C1I)NC(C)=O)C(=O)O)I)NC(C)=O 285 Sodiumamidotrizoate n 8 +c1([C@@H](CNC(C)C)O)ccc(NS(C)(=O)=O)cc1 286 Sotalol p 8 +n1([C@@H]2O[C@H](CO)C=C2)c([nH]c(=O)c(c1)C)=O 287 Stavudine p 8 +O([C@@H]1[C@]([C@H](C)O[C@H]1O[C@H]1[C@@H]([C@H]([C@H](NC(N)=[NH2])[C@H]([C@@H]1O)O)O)NC(N)=[NH2])(C=O)O)[C@H]1[C@H]([C@@H]([C@@H](O)[C@@H](O1)CO)O)NC 288 Streptomycin n 8 +c1(S(Nc2ncccn2)(=O)=O)ccc(N)cc1 289 Sulfadiazine p 8 +c1(S(Nc2c(c(C)no2)C)(=O)=O)ccc(N)cc1 290 Sulfafurazole p 8 +c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1 291 Sulfamethoxazole p 8 +c12c(c(c3CCCCc3n1)N)cccc2 292 Tacrine p 8 +C(=C(/c1ccccc1)CC)(\c1ccc(OCCN(C)C)cc1)c1ccccc1 293 Tamoxifen p 8 +c12C(c3ccccc3)=N[C@@H](O)C(N(c1ccc(c2)Cl)C)=O 294 Temazepam p 8 +N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 295 Ticarcillin p 8 +c12c(c(n3Cc4c(c3c2)nc2ccc(c(c2c4)CN(C)C)O)=O)COC([C@@]1(CC)O)=O 296 Topotecan p 8 +n1([C@@H]2O[C@H](CO)CC2)c(nc(N)cc1)=O 297 Zalcitabine p 8 +c12c(noc1cccc2)CS(N)(=O)=O 298 Zonisamide p 8 +C(=O)(O)[C@@H]1[C@@H]2O[C@@](C[C@H]1O)(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]([C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H](C2)O[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H](O1)C)O)C)O 299 AmphotericinB n 8 +C(=O)N1c2c(NC[C@H]1CNc1ccc(cc1)C(N[C@@H](CCC(=O)[O-])C([O-])=O)=O)nc(nc2O)N 300 Calcium-folinate p 8 +[N-]12[C@H](SCC(=C1C(=O)[O-])C[n+]1ccccc1)[C@@H](C2=O)CC(\C(c1csc(n1)N)=N/OC(C(=O)O)(C)C)=O 301 Ceftazidime p 8 +c1cccc(c1)C[C@H](C)N 302 Dexamfetamine p 8 +Nc1c(F)cnc(n1)O 303 Flucytosine p 8 +C1CCCC2(C1)O[C@H](CO2)CNC(N)=[NH2] 304 Guanadrel n 8 +O=C(N(CCCl)N=O)NC1CCCCC1 305 Lomustine p 8 +C(S([O-])(=O)=O)CS 306 Mesna n 8 +O1[C@H]([C@H](NC(N(N=O)C)=O)[C@H]([C@@H]([C@H]1CO)O)O)O 307 Streptozotocin n 8 +O=C1[C@@H]2[C@H](c3c([C@@H]([C@H]2CO1)O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O[C@H](OC2)c1cccs1)cc1c(c3)OCO1)c1cc(OC)c(c(c1)O)O 308 Teniposide p 8 +P(=S)(N1CC1)(N1CC1)N1CC1 309 Thiotepa p 8 +c12cc3cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Oc1c(cc([C@H]([C@H](C(N[C@H](C(N[C@H]3C(N[C@H]3C(N[C@@H]([C@@H](c4cc(c(O2)cc4)Cl)O)C(N[C@H](C(O)=O)c2cc(O)cc(O)c2c2cc3ccc2O)=O)=O)=O)=O)CC(N)=O)=O)NC([C@H](NC)CC(C)C)=O)O)cc1)Cl 310 Vancomycin n 8 +n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O 311 Vidarabine p 8 +CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F 312 trifluopromazine p 8 +c1(NCCSCc2oc(cc2)CN(C)C)[nH]cc(c1N(=O)=O)Cc1ccccc1 313 BBcpd60 p 9 +c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl 314 Bis-hydroxylated-L-663581 n 9 +Cc1nc(sc1)\[NH]=C(\N)N 315 ICI17148 p 9 +c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl 316 Mono-hydroxylated-L-663581 n 9 +C1C(CCN(C1)C(NC1CCCCC1)=S)c1c[nH]cn1 317 Thioperamide p 9 +C([C@@](C(O)=O)(NN)C)c1cc(c(O)cc1)O 318 Carbidopa n 10 +c1(ccc(O)c(c1)O)CCN 319 Dopamine n 10 +c1(c(ccc(c1)C[C@@H](C(O)=O)N)O)O 320 Levodopa p 10 +c12c(c(cc(n2)C(F)(F)F)[C@@H]([C@H]2CCCCN2)O)cccc1C(F)(F)F 321 Mefloquine p 10 +c12c3c(N4CCN(C)CC4)c(F)c(c1c(ccn2[C@H](C)CO3)=O)C(O)=O 322 Ofloxacin p 10 +c1(ccc2C(=NC[C@@H](N(C)c2c1)CNC(c1ccc(cc1)C)=O)c1ccc(cc1)F)C 323 Tifluadom p 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(CO)=O)C=O)C)=O 324 aldosterone n 10 +C[N@]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c31 325 apomorphine_r p 10 +c1ccc2c(c1)n(c(n2)NC1CCN(CC1)CCc1ccc(cc1)OC)Cc1ccc(cc1)F 326 astemizole n 10 +c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O 327 BRL52537 p 10 +c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O 328 BRL52580 p 10 +c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O 329 BRL52656 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O 330 BRL52871 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O 331 BRL52974 n 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)ccs2)CN1CCCC1)=O 332 BRL53080 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O 333 BRL53087 p 10 +CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1 334 carebastine n 10 +c1c(ccc([C@@H](c2ccccc2)N2CCN(CC2)CCOCC(=O)O)c1)Cl 335 cetirizine n 10 +c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)C1CC1)F)N1CCNCC1 336 ciprofloxacin n 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@H]1O)([C@H](CC2)C(CO)=O)C)C)=O 337 corticosterone n 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(CO)=O)O)C)C)=O 338 cortisol n 10 +c1cn(CCO)c(CC)c(O)c1=O 339 cp102 n 10 +c1cn(CCCCO)c(CC)c(O)c1=O 340 cp107 n 10 +c1cn(c(c(c1=O)O)C)C 341 cp20 p 10 +c1cn(CC)c(c(c1=O)O)C 342 cp21 p 10 +c1cn(CCCC)c(C)c(O)c1=O 343 cp24 p 10 +c1cn(CCCCCC)c(C)c(O)c1=O 344 cp25 p 10 +c1cn(CCCCC)c(C)c(O)c1=O 345 cp29 p 10 +c1cn(CCCO)c(C)c(O)c1=O 346 cp41 n 10 +c1cn(CC)c(CC)c(c1=O)O 347 cp94 p 10 +C[C@]12c3c(C[C@H]([C@H]1C)[N@](CC2)CC1CC1)ccc(c3)O 348 Cyclazocine p 10 +CN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)c1ccc(F)cc1 349 difloxacin n 10 +O(C(c1ccccc1)c1ccccc1)CCN(C)C 350 diphenhydramine p 10 +CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1 351 doxylamine p 10 +c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1 352 EMD60400 n 10 +c1(c(cc2c(n1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1 353 enoxacin n 10 +c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C 354 estradiol p 10 +CN1CCN(CC1)c1c(F)cc2c(=O)c(cn(CCF)c2c1F)C(O)=O 355 fleroxacin n 10 +OCCN1CCN(CC\C=C2/c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 356 flupentixol p 10 +C(=O)(O)c1c(NCc2ccco2)cc(c(c1)S(N)(=O)=O)Cl 357 furosemide n 10 +c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O 358 GR85571 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O 359 GR88377 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O 360 GR89696 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O 361 GR89696_et p 10 +c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl 362 GR89696_pr p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O 363 GR91272 p 10 +c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1 364 GR94839 n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1 365 GR94839_A n 10 +c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O 366 GR94839_B n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F 367 GR94839_C n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC 368 GR94839_D n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1 369 GR94839_E n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1 370 GR94839_F n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O 371 GR94839_G n 10 +c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O 372 GR94839_H n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1 373 GR94839_I n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1 374 GR94839_L n 10 +CC(C)[C@@H](N(C)C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1 375 ICI197067 p 10 +c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C 376 ICI199441 p 10 +CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1cc(C)on1 377 isoxicam n 10 +c1cc2c(cc1O)[C@]13[C@@H]([C@@H](C2)[N@@](CC=C)CC3)CCCC1 378 Levallorphan p 10 +CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c12 379 lomefloxacin n 10 +CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 380 loperamide n 10 +C1Cc2c(\C(c3c1cc(cc3)Cl)=C1/CCN(CC1)C(=O)OCC)nccc2 381 loratadine n 10 +CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1ncc(C)s1 382 meloxicam n 10 +c12[C@@]34[C@H]5[C@@H]([N@](CC=C)CC4)Cc2ccc(c1O[C@@H]3[C@@H](O)C=C5)O 383 Nalorphine p 10 +c12[C@@]34[C@]5([C@@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@@H]3C(=O)CC5)O)O 384 naltrexone p 10 +c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1 385 norfloxacin n 10 +CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1 386 pefloxacin n 10 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(other)" + }, + "endpoint": "Ellman depletion assay", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "Type of method": "Serum.density", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Autot (ICP-AES)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "nmol", + "loQualifier": "mean", + "loValue": 467.795, + "errQualifier": "sd", + "errorValue": 17.443 + } + }, + { + "endpoint": "Total surface area (SAtot)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "cm^2", + "loQualifier": "mean", + "loValue": 9, + "errQualifier": "sd", + "errorValue": 0.0 + } + }, + { + "endpoint": "Protein density", + "conditions": { + 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-04172a41-9fea-36d9-8b5c-cf0bd3577d21.json b/src/enm/study-FCSV-04172a41-9fea-36d9-8b5c-cf0bd3577d21.json new file mode 100644 index 0000000..5c263b3 --- /dev/null +++ b/src/enm/study-FCSV-04172a41-9fea-36d9-8b5c-cf0bd3577d21.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-04172a41-9fea-36d9-8b5c-cf0bd3577d21", + "owner": { + "substance": { + "uuid": "FCSV-b228fc7b-c407-368a-bc1c-359c7375bb9b" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-22b70a1b-f42c-3516-9104-c6514dea801d.json b/src/enm/study-FCSV-22b70a1b-f42c-3516-9104-c6514dea801d.json new file mode 100644 index 0000000..db85a46 --- /dev/null +++ b/src/enm/study-FCSV-22b70a1b-f42c-3516-9104-c6514dea801d.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-22b70a1b-f42c-3516-9104-c6514dea801d", + "owner": { + "substance": { + "uuid": "FCSV-43f0ea59-aa2f-31d8-8d87-19c95ec9be18" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-22bbb494-8e7c-3e71-8521-fa4835374e6e.json b/src/enm/study-FCSV-22bbb494-8e7c-3e71-8521-fa4835374e6e.json new file mode 100644 index 0000000..5c7500d --- /dev/null +++ b/src/enm/study-FCSV-22bbb494-8e7c-3e71-8521-fa4835374e6e.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-22bbb494-8e7c-3e71-8521-fa4835374e6e", + "owner": { + "substance": { + "uuid": "FCSV-a153cba3-a82d-3e3c-bcbd-335cc5155f44" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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"endpoint": "ICP-AES", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Perkin-Elmer", + "Type of method": "ICP-AES", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Net cell association", + "conditions": { + "Cell": "A549" + }, + "result": { + "unit": "mL/ug(Mg)", + "loQualifier": "mean", + "loValue": 0.092, + "errQualifier": "sd", + "errorValue": 0.117 + } + }, + { + "endpoint": "Log2 transformed", + "conditions": { + "Cell": "A549" + }, + "result": { + "unit": "", + "loQualifier": "mean", + "loValue": -3.436, + "errQualifier": "std", + "errorValue": 1.823 + } + } + ] +} diff --git a/src/enm/study-FCSV-263b03c8-1ce3-3310-a03b-2188c46d920b.json 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(other)" + }, + "endpoint": "Ellman depletion assay", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "Type of method": "Serum.density", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Autot (ICP-AES)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "nmol", + "loQualifier": "mean", + "loValue": 844.364, + "errQualifier": "sd", + "errorValue": 126.091 + } + }, + { + "endpoint": "Total surface area (SAtot)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "cm^2", + "loQualifier": "mean", + "loValue": 9, + "errQualifier": "sd", + "errorValue": 1 + } + }, + { + "endpoint": "Protein density", + "conditions": { + 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"endpoint": "Bicinchoninic Acid (BCA) Assay", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "Type of method": "Serum.density", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Total protein (BCA assay)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "ug", + "loQualifier": "mean", + "loValue": 4.602, + "errQualifier": "sd", + "errorValue": 0.665 + } + } + ] +} diff --git a/src/enm/study-FCSV-2eb4073a-afc7-37ac-a361-ea02e938471e.json b/src/enm/study-FCSV-2eb4073a-afc7-37ac-a361-ea02e938471e.json new file mode 100644 index 0000000..cfc9f2b --- /dev/null +++ b/src/enm/study-FCSV-2eb4073a-afc7-37ac-a361-ea02e938471e.json @@ -0,0 +1,56 @@ +{ + "uuid": 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chemistry" + }, + "endpoint": "", + "guideline": [ + "" + ] + }, + "parameters": { + "Type of method": null, + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "FUNCTIONAL GROUP", + "conditions": { + "COATING_DESCRIPTION": null, + "DESCRIPTION": null, + "ELEMENT_OR_GROUP": null, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "FUNCTIONALIZATION" + } + }, + "result": { + "unit": null, + "textValue": "11-Amino-1-undecanethiol" + } + } + ] +} diff --git a/src/enm/study-FCSV-2edccfb9-db9c-371b-a748-f5e1de3bee65.json b/src/enm/study-FCSV-2edccfb9-db9c-371b-a748-f5e1de3bee65.json new file mode 100644 index 0000000..92b9696 --- /dev/null +++ b/src/enm/study-FCSV-2edccfb9-db9c-371b-a748-f5e1de3bee65.json @@ -0,0 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+ } + ] +} diff --git a/src/enm/study-FCSV-3129c5f7-16ff-3a56-be4b-c7716c529b8a.json b/src/enm/study-FCSV-3129c5f7-16ff-3a56-be4b-c7716c529b8a.json new file mode 100644 index 0000000..57fed93 --- /dev/null +++ b/src/enm/study-FCSV-3129c5f7-16ff-3a56-be4b-c7716c529b8a.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-3129c5f7-16ff-3a56-be4b-c7716c529b8a", + "owner": { + "substance": { + "uuid": "FCSV-130b04ab-86e6-38d6-9276-e2db1b4dcffb" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": 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chemistry" + }, + "endpoint": "", + "guideline": [ + "" + ] + }, + "parameters": { + "Type of method": null, + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "FUNCTIONAL GROUP", + "conditions": { + "COATING_DESCRIPTION": null, + "DESCRIPTION": null, + "ELEMENT_OR_GROUP": null, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "FUNCTIONALIZATION" + } + }, + "result": { + "unit": null, + "textValue": "Stearic acid" + } + } + ] +} diff --git a/src/enm/study-FCSV-3140ce3a-2d98-3024-b606-c98d22e2d492.json b/src/enm/study-FCSV-3140ce3a-2d98-3024-b606-c98d22e2d492.json new file mode 100644 index 0000000..990b1b3 --- /dev/null +++ b/src/enm/study-FCSV-3140ce3a-2d98-3024-b606-c98d22e2d492.json @@ -0,0 +1,59 @@ +{ + 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-4204bf57-51eb-3c34-8494-07cab70af296.json b/src/enm/study-FCSV-4204bf57-51eb-3c34-8494-07cab70af296.json new file mode 100644 index 0000000..8983145 --- /dev/null +++ b/src/enm/study-FCSV-4204bf57-51eb-3c34-8494-07cab70af296.json @@ -0,0 +1,77 @@ +{ + "uuid": "FCSV-4204bf57-51eb-3c34-8494-07cab70af296", + "owner": { + "substance": { + "uuid": "FCSV-5b29295c-f2ab-3e5a-bb32-37caac38b002" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "ZETA_POTENTIAL_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1302", + "title": "4.29 Nanomaterial zeta potential" + }, + "endpoint": "DLS", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "ZetaSizer Nano ZS (Malvern Instruments)", + "Type of method": "DLS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": " ", + "Remark": null, + "pH": null + }, + "result": { + "unit": "mV", + "loQualifier": "mean", + "loValue": -20.27, + "errQualifier": "sd", + "errorValue": 6.1 + } + }, + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)", + "Remark": null, + "pH": null + }, + "result": { + "unit": "mV", + "loQualifier": "mean", + "loValue": -8.29, + "errQualifier": "sd", + "errorValue": 2.64 + 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(Granulometry)" + }, + "endpoint": "DLS", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "ZetaSizer Nano ZS (Malvern Instruments)", + "Type of method": "DLS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Z-Average Hydrodynamic Diameter", + "conditions": { + "MEDIUM": " ", + "PHRASEOTHER_PERCENTILE": null, + "Remark": null, + "SEQ_NUM": null + }, + "result": { + "unit": "nm", + "loQualifier": "mean", + "loValue": 75.8, + "errQualifier": "sd", + "errorValue": 4.31 + } + }, + { + "endpoint": "Z-Average Hydrodynamic Diameter", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)", + "PHRASEOTHER_PERCENTILE": null, + "Remark": null, + "SEQ_NUM": null + }, + 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chemistry" + }, + "endpoint": "", + "guideline": [ + "" + ] + }, + "parameters": { + "Type of method": null, + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "FUNCTIONAL GROUP", + "conditions": { + "COATING_DESCRIPTION": null, + "DESCRIPTION": null, + "ELEMENT_OR_GROUP": null, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "FUNCTIONALIZATION" + } + }, + "result": { + "unit": null, + "textValue": "Thiolated L-phenylalanine" + } + } + ] +} diff --git a/src/enm/study-FCSV-4cf92365-0c15-3538-891e-2a694c614a5a.json b/src/enm/study-FCSV-4cf92365-0c15-3538-891e-2a694c614a5a.json new file mode 100644 index 0000000..8b9dea6 --- /dev/null +++ b/src/enm/study-FCSV-4cf92365-0c15-3538-891e-2a694c614a5a.json @@ -0,0 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-4f4d4ebe-5b62-36f4-a525-d94e5746a543.json b/src/enm/study-FCSV-4f4d4ebe-5b62-36f4-a525-d94e5746a543.json new file mode 100644 index 0000000..3a01f66 --- /dev/null +++ b/src/enm/study-FCSV-4f4d4ebe-5b62-36f4-a525-d94e5746a543.json @@ -0,0 +1,77 @@ +{ + "uuid": "FCSV-4f4d4ebe-5b62-36f4-a525-d94e5746a543", + "owner": { + "substance": { + "uuid": "FCSV-ded649fa-97e1-3ec6-bb3d-623506389ee0" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "ZETA_POTENTIAL_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1302", + "title": "4.29 Nanomaterial zeta potential" + }, + "endpoint": "DLS", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "ZetaSizer Nano ZS (Malvern Instruments)", + "Type of method": "DLS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": " ", + "Remark": null, + "pH": null + }, + "result": { + "unit": "mV", + "loQualifier": "mean", + "loValue": -38.62, + "errQualifier": "sd", + "errorValue": 1.02 + } + }, + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)", + "Remark": null, + "pH": null + }, + "result": { + "unit": "mV", + "loQualifier": "mean", + "loValue": -9.6, + "errQualifier": "sd", + "errorValue": 1.72 + 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-55ea6ddb-4efd-346f-989b-2693ff260aa1.json b/src/enm/study-FCSV-55ea6ddb-4efd-346f-989b-2693ff260aa1.json new file mode 100644 index 0000000..202e1ae --- /dev/null +++ b/src/enm/study-FCSV-55ea6ddb-4efd-346f-989b-2693ff260aa1.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-55ea6ddb-4efd-346f-989b-2693ff260aa1", + "owner": { + "substance": { + "uuid": "FCSV-0d5c0fc7-de56-3507-b651-1c91bf030465" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-58fd76c5-684c-3616-ad55-46c16b0ff8ef.json b/src/enm/study-FCSV-58fd76c5-684c-3616-ad55-46c16b0ff8ef.json new file mode 100644 index 0000000..a3898ef --- /dev/null +++ b/src/enm/study-FCSV-58fd76c5-684c-3616-ad55-46c16b0ff8ef.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-58fd76c5-684c-3616-ad55-46c16b0ff8ef", + "owner": { + "substance": { + "uuid": "FCSV-8e1a76df-a12d-3254-ae6b-28e20153ef59" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-5b621862-27ce-3b95-9874-ea5ad88850b1.json b/src/enm/study-FCSV-5b621862-27ce-3b95-9874-ea5ad88850b1.json new file mode 100644 index 0000000..d2834d1 --- /dev/null +++ b/src/enm/study-FCSV-5b621862-27ce-3b95-9874-ea5ad88850b1.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-5b621862-27ce-3b95-9874-ea5ad88850b1", + "owner": { + "substance": { + "uuid": "FCSV-a3c8dce5-07ab-3ca6-91a0-84072fc24aed" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-8dc1341b-fc11-38d1-8c3e-1443f333d06f.json b/src/enm/study-FCSV-8dc1341b-fc11-38d1-8c3e-1443f333d06f.json new file mode 100644 index 0000000..629f731 --- /dev/null +++ b/src/enm/study-FCSV-8dc1341b-fc11-38d1-8c3e-1443f333d06f.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-8dc1341b-fc11-38d1-8c3e-1443f333d06f", + "owner": { + "substance": { + "uuid": "FCSV-98074b22-064e-3cd7-a732-f5fa3005fa73" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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crystallite and grain size" + }, + "endpoint": "DLS", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "ZetaSizer Nano ZS (Malvern Instruments)", + "Type of method": "DLS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Polydispersity index", + "conditions": { + "MEDIUM": " " + }, + "result": { + "unit": "nm", + "loQualifier": "mean", + "loValue": 0.135, + "errQualifier": "sd", + "errorValue": 0.06 + } + }, + { + "endpoint": "Polydispersity index", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "nm", + "loQualifier": "mean", + "loValue": 0.078, + "errQualifier": "sd", + "errorValue": 0.019 + } + } + ] +} diff --git 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(Granulometry)" + }, + "endpoint": "TEM", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Tecnai 20 (FEI) microscope;Tecnai 20 (FEI) microscope;AMT 16000 camera", + "Type of method": "TEM", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Core size", + "conditions": { + "PHRASEOTHER_PERCENTILE": null, + "Remark": null, + "SEQ_NUM": null + }, + "result": { + "unit": "nm", + "loQualifier": "mean", + "loValue": 14.9, + "errQualifier": "sd", + "errorValue": 1.2 + } + }, + { + "endpoint": "Density", + "conditions": { + "PHRASEOTHER_PERCENTILE": null, + "Remark": null, + "SEQ_NUM": null + }, + "result": { + "unit": "g/cm^3", + "loQualifier": "", + "loValue": 19.1 + } + }, 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-9ebc84cd-b14b-30e0-9899-5b178440479e.json b/src/enm/study-FCSV-9ebc84cd-b14b-30e0-9899-5b178440479e.json new file mode 100644 index 0000000..95d7034 --- /dev/null +++ b/src/enm/study-FCSV-9ebc84cd-b14b-30e0-9899-5b178440479e.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-9ebc84cd-b14b-30e0-9899-5b178440479e", + "owner": { + "substance": { + "uuid": "FCSV-ffe19c9e-b1a1-3f38-a149-0d587fc5b172" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-bb7493a6-a0f7-3ab2-9ccc-ed9766a4767e.json b/src/enm/study-FCSV-bb7493a6-a0f7-3ab2-9ccc-ed9766a4767e.json new file mode 100644 index 0000000..0d19d29 --- /dev/null +++ b/src/enm/study-FCSV-bb7493a6-a0f7-3ab2-9ccc-ed9766a4767e.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-bb7493a6-a0f7-3ab2-9ccc-ed9766a4767e", + "owner": { + "substance": { + "uuid": "FCSV-8619e6db-2c01-389e-b05b-e75273d18359" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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"Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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chemistry" + }, + "endpoint": "Description", + "guideline": [ + "Description" + ] + }, + "parameters": { + "Type of method": null, + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ATOMIC COMPOSITION", + "conditions": { + "COATING_DESCRIPTION": null, + "DESCRIPTION": null, + "ELEMENT_OR_GROUP": null, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "CORE" + } + }, + "result": { + "unit": null, + "textValue": "[Au]" + } + } + ] +} diff --git a/src/enm/study-FCSV-d7038407-4445-3e9a-8d9b-22dfbdd6b998.json b/src/enm/study-FCSV-d7038407-4445-3e9a-8d9b-22dfbdd6b998.json new file mode 100644 index 0000000..332db78 --- /dev/null +++ b/src/enm/study-FCSV-d7038407-4445-3e9a-8d9b-22dfbdd6b998.json @@ -0,0 +1,56 @@ +{ 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crystallite and grain size" + }, + "endpoint": "DLS", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "ZetaSizer Nano ZS (Malvern Instruments)", + "Type of method": "DLS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Polydispersity index", + "conditions": { + "MEDIUM": " " + }, + "result": { + "unit": "nm", + "loQualifier": "mean", + "loValue": 0.216, + "errQualifier": "sd", + "errorValue": 0.032 + } + }, + { + "endpoint": "Polydispersity index", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "nm", + "loQualifier": "mean", + "loValue": 0.197, + "errQualifier": "sd", + "errorValue": 0.015 + } + } + ] +} diff --git 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-de1a44e3-f832-39e6-9e8e-b00f7c6b74fd.json b/src/enm/study-FCSV-de1a44e3-f832-39e6-9e8e-b00f7c6b74fd.json new file mode 100644 index 0000000..22bb94c --- /dev/null +++ b/src/enm/study-FCSV-de1a44e3-f832-39e6-9e8e-b00f7c6b74fd.json @@ -0,0 +1,77 @@ +{ + "uuid": "FCSV-de1a44e3-f832-39e6-9e8e-b00f7c6b74fd", + "owner": { + "substance": { + "uuid": "FCSV-4dd1bf89-e885-3128-abe2-9a87fbbd0242" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "ZETA_POTENTIAL_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1302", + "title": "4.29 Nanomaterial zeta potential" + }, + "endpoint": "DLS", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "ZetaSizer Nano ZS (Malvern Instruments)", + "Type of method": "DLS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": " ", + "Remark": null, + "pH": null + }, + "result": { + "unit": "mV", + "loQualifier": "mean", + "loValue": 22.78, + "errQualifier": "sd", + "errorValue": 3.88 + } + }, + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)", + "Remark": null, + "pH": null + }, + "result": { + "unit": "mV", + "loQualifier": "mean", + "loValue": -5.43, + "errQualifier": "sd", + "errorValue": 4.73 + } + } + ] +} diff --git a/src/enm/study-FCSV-de678e5c-2a47-3cf6-99ed-3c5e936cfb6a.json b/src/enm/study-FCSV-de678e5c-2a47-3cf6-99ed-3c5e936cfb6a.json new file mode 100644 index 0000000..3a29c41 --- /dev/null +++ b/src/enm/study-FCSV-de678e5c-2a47-3cf6-99ed-3c5e936cfb6a.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-de678e5c-2a47-3cf6-99ed-3c5e936cfb6a", + "owner": { + "substance": { + "uuid": "FCSV-ff7e8515-cfad-3d76-a918-d6eeab10a91d" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": 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+ } + } + ] +} diff --git a/src/enm/study-FCSV-e832825b-13bd-3480-a703-20f468c2a4c4.json b/src/enm/study-FCSV-e832825b-13bd-3480-a703-20f468c2a4c4.json new file mode 100644 index 0000000..5925527 --- /dev/null +++ b/src/enm/study-FCSV-e832825b-13bd-3480-a703-20f468c2a4c4.json @@ -0,0 +1,56 @@ +{ + "uuid": "FCSV-e832825b-13bd-3480-a703-20f468c2a4c4", + "owner": { + "substance": { + "uuid": "FCSV-7c56798c-f7cd-37d3-8a67-ead57f36db31" + }, + "company": { + "uuid": "FCSV-319611c6-e7da-3977-a5ac-eb74d49a4319", + "name": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv" + } + }, + "citation": { + "title": "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles.csv", + "year": "2014", + "owner": null + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "PROTEOMICS_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "8.100 Proteomics" + }, + "endpoint": "Solution-based digestion protocol for serum protein isolates", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": "Orbitrap-Velos mass spectrometer (Thermo)", + "Type of method": "LC MS/MS", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Spectral counts", + "conditions": { + }, + "result": { + "unit": null, + "textValue": 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(other)" + }, + "endpoint": "Ellman depletion assay", + "guideline": [ + "doi: 10.1021/nn406018q" + ] + }, + "parameters": { + "Type of method": "Serum.density", + "testmat_form": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Autot (ICP-AES)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "nmol", + "loQualifier": "mean", + "loValue": 268.117, + "errQualifier": "sd", + "errorValue": 2.341 + } + }, + { + "endpoint": "Total surface area (SAtot)", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)" + }, + "result": { + "unit": "cm^2", + "loQualifier": "mean", + "loValue": 11, + "errQualifier": "sd", + "errorValue": 0.0 + } + }, + { + "endpoint": "Protein density", + "conditions": { + 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Hydrodynamic Diameter", + "conditions": { + "MEDIUM": " ", + "PHRASEOTHER_PERCENTILE": null, + "Remark": null, + "SEQ_NUM": null + }, + "result": { + "unit": "nm", + "loValue": 23.49, + "errQualifier": "sd", + "errorValue": 0.75 + } + }, + { + "endpoint": "Intensity Mean Hydrodynamic Diameter", + "conditions": { + "MEDIUM": "Human serum (Sigma #H4522)", + "PHRASEOTHER_PERCENTILE": null, + "Remark": null, + "SEQ_NUM": null + }, + "result": { + "unit": "nm", + "loValue": 70.97, + "errQualifier": "sd", + "errorValue": 7.26 + } + } + ] +} diff --git a/src/enm/study-IUC5-49179f2f-867c-4e7c-8fd1-d09eb23c4c3d.json b/src/enm/study-IUC5-49179f2f-867c-4e7c-8fd1-d09eb23c4c3d.json new file mode 100644 index 0000000..9285fed --- /dev/null +++ b/src/enm/study-IUC5-49179f2f-867c-4e7c-8fd1-d09eb23c4c3d.json @@ -0,0 +1,68 @@ +{ + "uuid": "IUC5-49179f2f-867c-4e7c-8fd1-d09eb23c4c3d", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": null, + "year": "2006", + "owner": "" + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "TO_ACUTE_ORAL_SECTION", + "term": "http://purl.enanomapper.org/onto/ENM_0000020", + "title": "7.2.1 Acute toxicity - oral" + }, + "endpoint": "Acute toxicity: oral.001", + "guideline": [ + "OECD Guideline 423 (Acute Oral toxicity - Acute Toxic Class Method)" + ] + }, + "parameters": { + "Sex": "female", + "Species": "rat" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "1 (reliable without restriction)" + }, + "interpretation": { + "result": "practically nontoxic" + }, + "effects": [ + { + "endpoint": "LDLo", + "conditions": { + "Sex": "female" + }, + "result": { + "unit": "mg/kg bw", + "loQualifier": ">=", + "loValue": 2000 + } + }, + { + "endpoint": "LD50 cut-off ", + "conditions": { + "Sex": "female" + }, + "result": { + "unit": "mg/kg bw", + "loQualifier": ">=", + "loValue": 5000 + } + } + ] +} diff --git a/src/enm/study-IUC5-4bca14fc-3e43-435e-a06e-d924fc77bded.json b/src/enm/study-IUC5-4bca14fc-3e43-435e-a06e-d924fc77bded.json new file mode 100644 index 0000000..edea576 --- /dev/null +++ b/src/enm/study-IUC5-4bca14fc-3e43-435e-a06e-d924fc77bded.json @@ -0,0 +1,115 @@ +{ + "uuid": "IUC5-4bca14fc-3e43-435e-a06e-d924fc77bded", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": null, + "year": "2011", + "owner": "" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "PC_GRANULOMETRY_SECTION", + "term": "http://purl.obolibrary.org/obo/CHMO_0002119", + "title": "4.5 Particle size distribution (Granulometry)" + }, + "endpoint": "Particle size distribution (Granulometry).001", + "guideline": [ + "Transmission Electron Microscopy (TEM)" + ] + }, + "parameters": { + "DISTRIBUTION_TYPE": "imaging technique", + "TESTMAT_FORM": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "2 (reliable with restrictions)" + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "MASS MEDIAN DIAMETER", + "conditions": { + "PHRASEOTHER_PERCENTILE": null, + "Remark": { + "loValue": null + }, + "SEQ_NUM": { + "loValue": null + }, + "STD_DEV": { + "loValue": null + } + }, + "result": { + "unit": "nm", + "loQualifier": ">=", + "loValue": 3, + "upQualifier": "<", + "upValue": 20 + } + }, + { + "endpoint": "MASS MEDIAN AERODYNAMIC DIAMETER", + "conditions": { + "PHRASEOTHER_PERCENTILE": null, + "Remark": { + "loValue": null + }, + "SEQ_NUM": { + "loValue": null + }, + "STD_DEV": { + "Class": "GEOMETRIC STANDARD DEVIATION", + "isResult": "true", + "loQualifier": null, + "loValue": null, + "upQualifier": null + } + }, + "result": { + "unit": null + } + }, + { + "endpoint": "PARTICLE SIZE.D90", + "conditions": { + "PHRASEOTHER_PERCENTILE": { + "loQualifier": " ", + "loValue": "D90" + }, + "Remark": { + "loValue": null + }, + "SEQ_NUM": { + "loValue": null + }, + "STD_DEV": { + "loValue": null + } + }, + "result": { + "unit": "nm", + "loQualifier": "", + "loValue": 12.7, + "upQualifier": "", + "textValue": "" + } + } + ] +} diff --git a/src/enm/study-IUC5-4d6e67a8-4301-4e6a-bafc-20e20fbaf2ad.json b/src/enm/study-IUC5-4d6e67a8-4301-4e6a-bafc-20e20fbaf2ad.json new file mode 100644 index 0000000..5f17930 --- /dev/null +++ b/src/enm/study-IUC5-4d6e67a8-4301-4e6a-bafc-20e20fbaf2ad.json @@ -0,0 +1,63 @@ +{ + "uuid": "IUC5-4d6e67a8-4301-4e6a-bafc-20e20fbaf2ad", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": null, + "year": "2006", + "owner": "" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "SPECIFIC_SURFACE_AREA_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1235", + "title": "4.28 Nanomaterial specific surface area" + }, + "endpoint": "Specific surface area.001", + "guideline": [ + "DIN66131" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": null, + "Method details": null, + "SAMPLING": null, + "TESTMAT_FORM": null, + "Type of method": "BET" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "2 (reliable with restrictions)" + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "SPECIFIC_SURFACE_AREA", + "conditions": { + "Remark": null, + "STD_DEV": { + } + }, + "result": { + "unit": "m²/g", + "loQualifier": "", + "loValue": 253, + "upQualifier": "" + } + } + ] +} diff --git a/src/enm/study-IUC5-6bdaad41-66c2-4d24-99ee-8d579243ddd9.json b/src/enm/study-IUC5-6bdaad41-66c2-4d24-99ee-8d579243ddd9.json new file mode 100644 index 0000000..c2d07ab --- /dev/null +++ b/src/enm/study-IUC5-6bdaad41-66c2-4d24-99ee-8d579243ddd9.json @@ -0,0 +1,71 @@ +{ + "uuid": "IUC5-6bdaad41-66c2-4d24-99ee-8d579243ddd9", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": "Thurnherr, T. et al.", + "year": "2011", + "owner": "" + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "TO_GENETIC_IN_VITRO_SECTION", + "term": "http://www.bioassayontology.org/bao#BAO_0002167", + "title": "7.6.1 Genetic toxicity in vitro" + }, + "endpoint": "Exp Supporting Genetic toxicity in vitro.008", + "guideline": [ + null + ] + }, + "parameters": { + "Metabolic activation system": null, + "Species": "human pulmonary epithelial cell line A549", + "Target gene": null, + "Type of genotoxicity": "chromosome and DNA damage", + "Type of study": "Micronucleus test in vitro (MNvit) and Comet assay in vitro" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "supporting study", + "r_studyResultType": "experimental result", + "r_value": "other:" + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "GENOTOXICITY", + "conditions": { + "Metabolic activation": "without", + "Species": "A549" + }, + "result": { + "unit": null, + "textValue": "negative" + } + }, + { + "endpoint": "GENOTOXICITY", + "conditions": { + "Metabolic activation": "without", + "Species": "A549" + }, + "result": { + "unit": null, + "textValue": "negative" + } + } + ] +} diff --git a/src/enm/study-IUC5-708684e4-4e3b-49cd-92ec-9fc2f3a4dc14.json b/src/enm/study-IUC5-708684e4-4e3b-49cd-92ec-9fc2f3a4dc14.json new file mode 100644 index 0000000..b8de91e --- /dev/null +++ b/src/enm/study-IUC5-708684e4-4e3b-49cd-92ec-9fc2f3a4dc14.json @@ -0,0 +1,129 @@ +{ + "uuid": "IUC5-708684e4-4e3b-49cd-92ec-9fc2f3a4dc14", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": null, + "year": "2010", + "owner": "" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "ZETA_POTENTIAL_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1302", + "title": "4.29 Nanomaterial zeta potential" + }, + "endpoint": "Zeta potential.001", + "guideline": [ + "" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": null, + "Method details": null, + "SAMPLING": null, + "TESTMAT_FORM": null, + "Type of method": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "2 (reliable with restrictions)" + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": null, + "Remark": null, + "STD_DEV": { + "loValue": 2.9, + "unit": "" + }, + "pH": { + "loValue": "1.9" + } + }, + "result": { + "unit": "mV", + "loQualifier": "", + "loValue": 41.4, + "upQualifier": "" + } + }, + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": null, + "Remark": null, + "STD_DEV": { + "loValue": 1.5, + "unit": "" + }, + "pH": { + "loValue": "2.99" + } + }, + "result": { + "unit": "mV", + "loQualifier": "", + "loValue": 39.3, + "upQualifier": "" + } + }, + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": null, + "Remark": null, + "STD_DEV": { + "loValue": 6.5, + "unit": "" + }, + "pH": { + "loValue": "4.26" + } + }, + "result": { + "unit": "mV", + "loQualifier": "", + "loValue": 21.4, + "upQualifier": "" + } + }, + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + "MEDIUM": null, + "Remark": null, + "STD_DEV": { + "loValue": 1.7, + "unit": "" + }, + "pH": { + "loValue": "5.04" + } + }, + "result": { + "unit": "mV", + "loQualifier": "", + "loValue": 34.5, + "upQualifier": "" + } + } + ] +} diff --git a/src/enm/study-IUC5-74e91cde-2ffa-43ec-8fcd-5d6407f1602c.json b/src/enm/study-IUC5-74e91cde-2ffa-43ec-8fcd-5d6407f1602c.json new file mode 100644 index 0000000..ec4e227 --- /dev/null +++ b/src/enm/study-IUC5-74e91cde-2ffa-43ec-8fcd-5d6407f1602c.json @@ -0,0 +1,59 @@ +{ + "uuid": "IUC5-74e91cde-2ffa-43ec-8fcd-5d6407f1602c", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": null, + "year": "2008", + "owner": "" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "DUSTINESS_SECTION", + "term": "http://purl.enanomapper.org/onto/ENM_9000003", + "title": "4.31 Nanomaterial dustiness" + }, + "endpoint": "Dustiness.001", + "guideline": [ + "DIN 33897-2 (2002) Workplace atmospheres - Determination of the dustiness of bulk materials - Part 2:Continuous Drop (note: SUPERSEDED by EN 1505:2006)" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": null, + "Method details": null, + "SAMPLING": null, + "TESTMAT_FORM": null, + "Type of method": "continuous drop" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "" + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "DUSTINESS INDEX", + "conditions": { + "STD_DEV": { + } + }, + "result": { + "unit": null + } + } + ] +} diff --git a/src/enm/study-IUC5-9db5f020-e0fa-47c8-8e61-3eeb8038e279.json b/src/enm/study-IUC5-9db5f020-e0fa-47c8-8e61-3eeb8038e279.json new file mode 100644 index 0000000..1523c0d --- /dev/null +++ b/src/enm/study-IUC5-9db5f020-e0fa-47c8-8e61-3eeb8038e279.json @@ -0,0 +1,53 @@ +{ + "uuid": "IUC5-9db5f020-e0fa-47c8-8e61-3eeb8038e279", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": "Ragot J, Voetz M ", + "year": "2010", + "owner": "" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "GI_GENERAL_INFORM_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0000015", + "title": "4.1 Appearance" + }, + "endpoint": "Appearance/physical state/colour.001", + "guideline": [ + "" + ] + }, + "parameters": { + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "2 (reliable with restrictions)" + }, + "interpretation": { + "result": "inorganic" + }, + "effects": [ + { + "endpoint": "solid", + "conditions": { + "Remark": "nanomaterial" + }, + "result": { + "unit": null + } + } + ] +} diff --git a/src/enm/study-IUC5-f6eb018b-2dc5-462b-be29-a6ffce0fd4d4.json b/src/enm/study-IUC5-f6eb018b-2dc5-462b-be29-a6ffce0fd4d4.json new file mode 100644 index 0000000..b393b4d --- /dev/null +++ b/src/enm/study-IUC5-f6eb018b-2dc5-462b-be29-a6ffce0fd4d4.json @@ -0,0 +1,54 @@ +{ + "uuid": "IUC5-f6eb018b-2dc5-462b-be29-a6ffce0fd4d4", + "owner": { + "substance": { + "uuid": "IUC5-5f313d1f-4129-499c-abbe-ac18642e2471" + }, + "company": { + "uuid": "IUC5-354430c7-746e-450e-9722-09788eb90a29", + "name": "Ideaconsult Ltd. / Sofia / Bulgaria" + } + }, + "citation": { + "title": "Muller, J. et al.", + "year": "2009", + "owner": "" + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "TO_CARCINOGENICITY_SECTION", + "term": "http://purl.enanomapper.org/onto/ENM_0000029", + "title": "7.7 Carcinogenicity" + }, + "endpoint": "Carcinogenicity.001", + "guideline": [ + null + ] + }, + "parameters": { + "Doses/concentrations": "MWCNT+: 2 or 20 mg/animal;MWCNT-: 20 mg/animal;Crocidolite: 2 mg/animal", + "Route of administration": "intraperitoneal", + "Species": "rat" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": "key study", + "r_studyResultType": "experimental result", + "r_value": "2 (reliable with restrictions)" + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "", + "conditions": { + }, + "result": { + } + } + ] +} diff --git a/src/enm/study-NWKI-001eeffd-a257-4e01-9f59-cd7e4585bc43.json b/src/enm/study-NWKI-001eeffd-a257-4e01-9f59-cd7e4585bc43.json new file mode 100644 index 0000000..b575ad9 --- /dev/null +++ b/src/enm/study-NWKI-001eeffd-a257-4e01-9f59-cd7e4585bc43.json @@ -0,0 +1,60 @@ +{ + "uuid": "NWKI-001eeffd-a257-4e01-9f59-cd7e4585bc43", + "owner": { + "substance": { + "uuid": "NWKI-90869553-c8fe-3ef6-8e68-47f392958127" + }, + "company": { + "uuid": "NWKI-9f4e86d0-c85d-3e83-8249-a856659087da", + "name": "NanoWiki" + } + }, + "citation": { + "title": "http://dx.doi.org/10.1073/pnas.0802878105", + "year": "0", + "owner": "NanoWiki" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "ZETA_POTENTIAL_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1302", + "title": "4.29 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null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ATOMIC COMPOSITION", + "conditions": { + "COATING_DESCRIPTION": { + "loQualifier": " ", + "loValue": "CLIO-2DFTIC-2DSI" + }, + "DESCRIPTION": { + "loQualifier": " ", + "loValue": "Succinimidyl_Iodoacatate" + }, + "ELEMENT_OR_GROUP": { + "loQualifier": " ", + "loValue": "C1CC(=O)N(C1=O)OC(=O)CI" + }, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "COATING" + } + }, + "result": { + "unit": null, + "textValue": "Succinimidyl_Iodoacatate" + } + } + ] +} diff --git a/src/enm/study-NWKI-38294160-f5b6-4f9e-9ac2-f795767b42ea.json b/src/enm/study-NWKI-38294160-f5b6-4f9e-9ac2-f795767b42ea.json new file mode 100644 index 0000000..7d7518d --- /dev/null +++ b/src/enm/study-NWKI-38294160-f5b6-4f9e-9ac2-f795767b42ea.json @@ -0,0 +1,60 @@ +{ + "uuid": "NWKI-38294160-f5b6-4f9e-9ac2-f795767b42ea", + "owner": { + "substance": { + "uuid": "NWKI-02981dd4-b7d0-34c8-a0ab-dd19a5a40865" + }, + "company": { 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"category": { + "code": "BAO_0003009_SECTION", + "term": "http://purl.obolibrary.org/obo/BAO_0003009", + "title": "BAO_0003009 Cell Viability Assay" + }, + "endpoint": "Log Reciprocal EC50", + "guideline": [ + "" + ] + }, + "parameters": { + "Cell line": "Escherichia coli cells" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "Log_Reciprocal_EC50", + "conditions": { + }, + "result": { + "unit": null, + "loValue": 3.45 + } + } + ] +} diff --git a/src/enm/study-NWKI-4b72cf25-f21a-4add-a046-55ffa1030d9a.json b/src/enm/study-NWKI-4b72cf25-f21a-4add-a046-55ffa1030d9a.json new file mode 100644 index 0000000..9ff1a22 --- /dev/null +++ b/src/enm/study-NWKI-4b72cf25-f21a-4add-a046-55ffa1030d9a.json @@ -0,0 +1,59 @@ +{ + "uuid": "NWKI-4b72cf25-f21a-4add-a046-55ffa1030d9a", + "owner": { + "substance": { + "uuid": "NWKI-895a506b-c331-3576-bf9e-cbcde5822c11" + }, + "company": { + "uuid": "NWKI-9f4e86d0-c85d-3e83-8249-a856659087da", + "name": "NanoWiki" + } + }, + "citation": { + "title": "http://dx.doi.org/10.1021/ja309812z", + "year": "0", + "owner": "NanoWiki" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "PC_GRANULOMETRY_SECTION", + "term": "http://purl.obolibrary.org/obo/CHMO_0002119", + "title": "4.5 Particle size distribution (Granulometry)" + }, + "endpoint": "Hydrodynamic size", + "guideline": [ + "" + ] + }, + "parameters": { + "DISTRIBUTION_TYPE": null, + "TESTMAT_FORM": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "MASS MEDIAN AERODYNAMIC DIAMETER", + "conditions": { + "Remark": null, + "SEQ_NUM": null, + "Serum": { + "loValue": 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"substance": { + "uuid": "NWKI-4358aa69-dec1-387a-b7ea-2238198ccdff" + }, + "company": { + "uuid": "NWKI-9f4e86d0-c85d-3e83-8249-a856659087da", + "name": "NanoWiki" + } + }, + "citation": { + "title": "http://dx.doi.org/10.1021/ja309812z", + "year": "0", + "owner": "NanoWiki" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "ZETA_POTENTIAL_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1302", + "title": "4.29 Nanomaterial zeta potential" + }, + "endpoint": "Zeta Potential", + "guideline": [ + "" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": null, + "Method details": null, + "SAMPLING": null, + "TESTMAT_FORM": null, + "Type of method": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ZETA POTENTIAL", + "conditions": { + 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"Unknown", + "guideline": [ + "" + ] + }, + "parameters": { + "DATA_GATHERING_INSTRUMENTS": null, + "Method details": null, + "SAMPLING": null, + "Type of method": null + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "ATOMIC COMPOSITION", + "conditions": { + "COATING_DESCRIPTION": null, + "DESCRIPTION": null, + "ELEMENT_OR_GROUP": { + "loQualifier": " ", + "loValue": "Fe3O4" + }, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "CORE" + } + }, + "result": { + "unit": null, + "textValue": "Fe3O4" + } + }, + { + "endpoint": "ATOMIC COMPOSITION", + "conditions": { + "COATING_DESCRIPTION": { + "loQualifier": " ", + "loValue": "CLIO-2DAF488" + }, + "DESCRIPTION": { + "loQualifier": " ", + "loValue": "AlexaFluor488" + }, + "ELEMENT_OR_GROUP": { + "loQualifier": " " + }, + "Remark": null, + "TYPE": { + "loQualifier": " ", + "loValue": "COATING" + } + }, + "result": { + "unit": null, + "textValue": "AlexaFluor488" + } + } + ] +} diff --git a/src/enm/study-NWKI-4d3b2e50-6bd6-4ebb-b8d3-ae42c20aa399.json b/src/enm/study-NWKI-4d3b2e50-6bd6-4ebb-b8d3-ae42c20aa399.json new file mode 100644 index 0000000..38731d0 --- /dev/null +++ b/src/enm/study-NWKI-4d3b2e50-6bd6-4ebb-b8d3-ae42c20aa399.json @@ -0,0 +1,57 @@ +{ + "uuid": "NWKI-4d3b2e50-6bd6-4ebb-b8d3-ae42c20aa399", + "owner": { + "substance": { + "uuid": "NWKI-0bb16a46-44a8-353e-ba07-b5835e323537" + }, + "company": { + "uuid": "NWKI-9f4e86d0-c85d-3e83-8249-a856659087da", + "name": "NanoWiki" + } + }, + "citation": { + "title": null, + "year": "0", + "owner": "NanoWiki" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "PC_GRANULOMETRY_SECTION", + "term": "http://purl.obolibrary.org/obo/CHMO_0002119", + "title": "4.5 Particle size distribution (Granulometry)" + }, + "endpoint": "Particle 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"topcategory": "P-CHEM", + "category": { + "code": "ASPECT_RATIO_SHAPE_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_274", + "title": "4.27 Nanomaterial aspect ratio/shape" + }, + "endpoint": "099", + "guideline": [ + "Shape" + ] + }, + "parameters": { + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": "round" + }, + "effects": [ + { + "endpoint": "ASPECT RATIO", + "conditions": { + }, + "result": { + "unit": null, + "loValue": 1 + } + } + ] +} diff --git a/src/enm/study-XLSX-00f20ed0-d6be-485d-be1f-0fd5cfea6f45.json b/src/enm/study-XLSX-00f20ed0-d6be-485d-be1f-0fd5cfea6f45.json new file mode 100644 index 0000000..3536888 --- /dev/null +++ b/src/enm/study-XLSX-00f20ed0-d6be-485d-be1f-0fd5cfea6f45.json @@ -0,0 +1,53 @@ +{ + "uuid": "XLSX-00f20ed0-d6be-485d-be1f-0fd5cfea6f45", + "owner": { + "substance": { + "uuid": "XLSX-38666e26-8f8e-37a4-b97c-728a1e5aa0f2" + }, + "company": { + "uuid": "XLSX-c4568d50-2e06-3173-95d2-01adb74e6632", + "name": "MODENA" + } + }, + "citation": { + "title": "038", + "year": "2015", + "owner": "MODENA" + }, + "protocol": { + "topcategory": "P-CHEM", + "category": { + "code": "SPECIFIC_SURFACE_AREA_SECTION", + "term": "http://purl.bioontology.org/ontology/npo/NPO_1235", + "title": "4.28 Nanomaterial specific surface area" + }, + "endpoint": "038", + "guideline": [ + "SPECIFIC SURFACE AREA" + ] + }, + "parameters": { + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + "r_isUsedforMSDS": "false", + "r_purposeFlag": null, + "r_studyResultType": "experimental result", + "r_value": null + }, + "interpretation": { + "result": null + }, + "effects": [ + { + "endpoint": "SPECIFIC_SURFACE_AREA", + "conditions": { + }, + "result": { + "unit": "(m2/g)", + "loValue": 226.4 + } + } + ] +} diff --git a/src/enm/study-XLSX-012fa9ed-275d-43bf-996d-20ee50308991.json b/src/enm/study-XLSX-012fa9ed-275d-43bf-996d-20ee50308991.json new file mode 100644 index 0000000..c65c5aa --- /dev/null +++ b/src/enm/study-XLSX-012fa9ed-275d-43bf-996d-20ee50308991.json @@ -0,0 +1,1016 @@ +{ + "uuid": "XLSX-012fa9ed-275d-43bf-996d-20ee50308991", + "owner": { + "substance": { + "uuid": "XLSX-aacdfad8-f3d3-39f2-b662-0d8084e283ef" + }, + "company": { + "uuid": "XLSX-4bb81f08-059d-32ad-b5fd-71c6bcc6e0db", + "name": "FP7 MARINA" + } + }, + "citation": { + "title": "http://dx.doi.org/10.1371/journal.pone.0127174", + "year": "2015", + "owner": "P32 - KI" + }, + "protocol": { + "topcategory": "TOX", + "category": { + "code": "NPO_1709_SECTION", + "term": "http://purl.bioontology.org/ontology/npo#NPO_1709", + "title": "NPO_1709 LDH Release Assay" + }, + "endpoint": "Cell viability - cell membrane damage: Lactate dehydrogenase assay (LDH) (CytoTox 96® Non-radioactive cytotoxicity assay - Promega, G1780) ", + "guideline": [ + "Cytotoxicity using human monocyte-derived macrophages (HMDM)" + ] + }, + "parameters": { + "CHMO:0002774": "N", + "CLO_0000031": "HMDM", + "CLO_0000031 EFO_0004443": "Karolinska University Hospital, Stockholm, Sweden - buffy coats from healthy adult blood donors ", + "Cell culture conditions - Serum": "FBS (Gibco, 10500) ", + "Cell culture conditions - Serum concentration in growth medium": 0.1, + "Cell culture conditions - Serum concentration in treatment medium": "0,05%", + "Cell line/Type - Full name": "Primary human monocyte-derived macrophages (HMDM)", + "Dispersion agent": "water with 0,05% BSA", + "NPO_1952": "Y", + "NPO_1961": "Y", + "NPO_1969 OBI_0000272": "NANOGENOTOX Dispersion protocol (http://www.nanogenotox.eu/files/PDF/web%20nanogenotox%20dispersion%20protocol.pdf) ", + "OBI_0001911 BAO_0000114": "RPMI (Sigma, R0833)" + }, + "reliability": { + "r_isRobustStudy": "false", + "r_isUsedforClassification": "false", + 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