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Copy pathdatabase.RData__STR.Rout
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database.RData__STR.Rout
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2022-04-08 15:52:55
R version 4.1.1 (2021-08-10) i386, mingw32 | nodename=DESKTOP-OPA5H76 | login=yangj
D:/R_untargeted analysis_project/NTAPrioritization/NTAprioritization/database.RData.Rdata
spec_tbl_df [13,754 x 19] (S3: spec_tbl_df/tbl_df/tbl/data.frame)
$ ...1 : num [1:13754] 1 2 3 4 5 6 7 8 9 10 ...
$ ID : num [1:13754] 1 2 3 4 5 6 7 8 9 10 ...
$ CASRN : chr [1:13754] "112-80-1" "112-85-6" "1163-19-5" "143-07-7" ...
$ DTXSID : chr [1:13754] "DTXSID1025809" "DTXSID3026930" "DTXSID9020376" "DTXSID5021590" ...
$ Name : chr [1:13754] "Oleic acid" "Docosanoic acid" "1,1'-Oxybis[2,3,4,5,6-pentabromobenzene]" "Dodecanoic acid" ...
$ IUPAC.NAME : chr [1:13754] "(9Z)-Octadec-9-enoic acid" "Docosanoic acid" "1,1'-Oxybis(pentabromobenzene)" "Dodecanoic acid" ...
$ Molecular.formula : chr [1:13754] "C18H34O2" "C22H44O2" "C12Br10O" "C12H24O2" ...
$ SMILES : chr [1:13754] "CCCCCCCCC=CCCCCCCCC(O)=O" "CCCCCCCCCCCCCCCCCCCCCC(O)=O" "BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br" "CCCCCCCCCCCC(O)=O" ...
$ InChI.String : chr [1:13754] "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" "InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22" "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" ...
$ InChIKey : chr [1:13754] "ZQPPMHVWECSIRJ-KTKRTIGZSA-N" "UKMSUNONTOPOIO-UHFFFAOYSA-N" "WHHGLZMJPXIBIX-UHFFFAOYSA-N" "POULHZVOKOAJMA-UHFFFAOYSA-N" ...
$ Averagre.mass..amu. : chr [1:13754] "282.468" "340.592" "959.171" "200.322" ...
$ Monoisotopic.mass..amu.: chr [1:13754] "282.2558803" "340.3341307" "949.178295" "200.17763" ...
$ ORLD50 : chr [1:13754] "1.05" "N/A" "N/A" "1.22" ...
$ DMLC50 : chr [1:13754] "5.17" "5.15" "9.95" "4.54" ...
$ TPIGC50 : chr [1:13754] "5.97" "6.86" "N/A" "4.23" ...
$ FMLC50 : chr [1:13754] "3.14" "6.66" "10.07" "5.09" ...
$ DT : chr [1:13754] "0.56" "0.56" "N/A" "0.56" ...
$ AM : chr [1:13754] "0" "-0.04" "0" "0" ...
$ ToxPi : chr [1:13754] "0.1686" "-" "0.0561" "0.2254" ...
- attr(*, "spec")=
.. cols(
.. ...1 = col_double(),
.. ID = col_double(),
.. CASRN = col_character(),
.. DTXSID = col_character(),
.. Name = col_character(),
.. IUPAC.NAME = col_character(),
.. Molecular.formula = col_character(),
.. SMILES = col_character(),
.. InChI.String = col_character(),
.. InChIKey = col_character(),
.. Averagre.mass..amu. = col_character(),
.. Monoisotopic.mass..amu. = col_character(),
.. ORLD50 = col_character(),
.. DMLC50 = col_character(),
.. TPIGC50 = col_character(),
.. FMLC50 = col_character(),
.. DT = col_character(),
.. AM = col_character(),
.. ToxPi = col_character()
.. )
- attr(*, "problems")=<externalptr>