diff options
Diffstat (limited to 'TD50/nestle_compounds')
-rw-r--r-- | TD50/nestle_compounds | 30 |
1 files changed, 30 insertions, 0 deletions
diff --git a/TD50/nestle_compounds b/TD50/nestle_compounds new file mode 100644 index 0000000..4820695 --- /dev/null +++ b/TD50/nestle_compounds @@ -0,0 +1,30 @@ +Compound 1: + +Isopropylthioxanthone (ITX), CAS: 5495-84-1, SMILES: O=C1c3c(Sc2c1cc(cc2)C(C)C)cccc3 +http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 + +MOU model from TD50 report (27.01.12) +curl -X POST -d "compound_uri=http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3" http://toxcreate3.in-silico.ch:8086/model/10 +http://toxcreate3.in-silico.ch:8086/dataset/20 + +RAT model from TD50 report (27.01.12) +curl -X POST -d "compound_uri=http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3" http://toxcreate3.in-silico.ch:8086/model/11 +http://toxcreate3.in-silico.ch:8086/dataset/22 + + + +Compound 2/3: + +2,5,6-triaminopyrimidin-4(1H)-one Smiles: O=C1N=C(N)NC(N)=C1N +http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10) +2,4,5-triamono-6-hydroxypyrimidine, Smiles: OC1=C(N)C(N)=NC(N)=N1 +http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10) +Both have same InChi -> same compound in lazar. + +MOU model from TD50 report (27.01.12) +curl -X POST -d "compound_uri=http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)" http://toxcreate3.in-silico.ch:8086/model/10 +http://toxcreate3.in-silico.ch:8086/dataset/24 + +RAT model from TD50 report (27.01.12) +curl -X POST -d "compound_uri=http://toxcreate3.in-silico.ch:8086/compound/InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)" http://toxcreate3.in-silico.ch:8086/model/11 +http://toxcreate3.in-silico.ch:8086/dataset/26 |