Mercurial > repos > computational-metabolomics > sirius_csifingerid

view test-data/demo_db.csv @ 0:9e6bf7278257 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
author computational-metabolomics
date Wed, 05 Feb 2020 10:41:48 -0500
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"Identifier","MonoisotopicMass","MolecularFormula","SMILES","InChI","InChIKey1","InChIKey2","InChIKey3","Name","InChIKey"
"HMDB0000123",75.03202841,"C2H5NO2","NCC(O)=O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","DHMQDGOQFOQNFH","UHFFFAOYSA","N","Glycine","DHMQDGOQFOQNFH-UHFFFAOYSA-N"
"HMDB0002151",78.0139355,"C2H6OS","CS(C)=O","InChI=1S/C2H6OS/c1-4(2)3/h1-2H3","IAZDPXIOMUYVGZ","UHFFFAOYSA","N","Dimethyl sulfoxide","IAZDPXIOMUYVGZ-UHFFFAOYSA-N"
"HMDB0031239",75.03202841,"C2H5NO2","CCON=O","InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3","QQZWEECEMNQSTG","UHFFFAOYSA","N","Ethyl nitrite","QQZWEECEMNQSTG-UHFFFAOYSA-N"
"HMDB0014691",75.03202841,"C2H5NO2","CC(=O)NO","InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)","RRUDCFGSUDOHDG","UHFFFAOYSA","N","Acetohydroxamic Acid","RRUDCFGSUDOHDG-UHFFFAOYSA-N"
"HMDB0002039",85.05276385,"C4H7NO","O=C1CCCN1","InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)","HNJBEVLQSNELDL","UHFFFAOYSA","N","2-Pyrrolidinone","HNJBEVLQSNELDL-UHFFFAOYSA-N"
"HMDB0060427",85.05276385,"C4H7NO","CC(C)(O)C#N","InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3","MWFMGBPGAXYFAR","UHFFFAOYSA","N","Acetone cyanohydrin","MWFMGBPGAXYFAR-UHFFFAOYSA-N"