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annotate test-data/demo_db.csv @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1 Identifier,MonoisotopicMass,MolecularFormula,SMILES,InChI,InChIKey1,InChIKey2,InChIKey3,Name,InChIKey
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2 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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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3 HMDB0002151,78.0139355,C2H6OS,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,IAZDPXIOMUYVGZ,UHFFFAOYSA,N,Dimethyl sulfoxide,IAZDPXIOMUYVGZ-UHFFFAOYSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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4 HMDB0031239,75.03202841,C2H5NO2,CCON=O,"InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3",QQZWEECEMNQSTG,UHFFFAOYSA,N,Ethyl nitrite,QQZWEECEMNQSTG-UHFFFAOYSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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5 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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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6 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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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7 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
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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8 679,78.014,C2H6OS,CS(=O)C,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,IAZDPXIOMUYVGZ,UHFFFAOYSA,N,test,IAZDPXIOMUYVGZ-UHFFFAOYSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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9 71360412,79.857,CHBN4,[B]C1=NNN=N1,"InChI=1S/CHBN4/c2-1-3-5-6-4-1/h(H,3,4,5,6)",AHLHXBWPSRCALN,UHFFFAOYSA,N,"1H-Tetrazole, 5-boryl-",AHLHXBWPSRCALN-UHFFFAOYSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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10 71360412,79.857,CHBN4,[B]C1=NNN=N1,"InChI=1S/CHBN4/c2-1-3-5-6-4-1/h(H,3,4,5,6)",AHLHXBWPSRCALN,UHFFFAOYSA,N,"1H-Tetrazole, 5-boryl-",AHLHXBWPSRCALN-UHFFFAOYSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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11 22340199,87.068,C4H9NO,CCCCN=O,"InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3",,,,nitrosobutane,VVGONFMJWMFEMZ-UHFFFAOYSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
12 11629016,696.014,C29H21ClF3IN2O5,CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I,"InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1",UGAKGYFHYQHBSZ,MUUNZHRXSA,N,Example 1,UGAKGYFHYQHBSZ-MUUNZHRXSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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13 11629016_duplicate,696.014,C29H21ClF3IN2O5,CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I,"InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1",UGAKGYFHYQHBSZ,MUUNZHRXSA,N,Example_duplicate,UGAKGYFHYQHBSZ-MUUNZHRXSA-N
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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diff changeset
14 5793,180.0633881,C6H12O6,C(C1C(C(C(C(O1)O)O)O)O)O,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK,GASJEMHNSA,N,D-Glucose,WQZGKKKJIJFFOK-GASJEMHNSA-N