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. Author manuscript; available in PMC: 2023 Feb 1.
Published in final edited form as: Comput Toxicol. 2022 Feb 1;21:1–15. doi: 10.1016/j.comtox.2021.100208

Table 3.

Sample (truncated) summary table to illustrate how prediction information was recorded for subsequent analysis.

Parent_DTXSID Metabolite_INCHIKEY TB_iv TB_ivt Meteor BioTransformer TIMES_InVivo TIMES_InVitro SyGMa CTS Reported Metabolite DTXSID Markush
DTXSID0020151 UKPSIRZGSFJNRP-UHFFFAOYSA-N 0 0 0 1 0 0 1 0 0 NA False
DTXSID0020151 GNPWZLYNRQMTAP-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 YJEAVKWPGDUAFC-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 JIFDDBBEZMXNFM-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 HNGQRLUIWXZSSX-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 WYORKAVSTBSIMG-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 OEGPRYNGFWGMMV-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 UADYGGYNNBDDQR-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 CVRGLSNUBFHEQZ-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 KQBFNLRVOIBBDR-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 AVTYLLXTBWFTSS-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 IIGNZLVHOZEOPV-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 ZGCWLHMESZKYFN-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 GEYHQZXETQUQQO-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False
DTXSID0020151 IHFPLGRHJDIZLM-UHFFFAOYSA-N 0 0 0 0 0 0 1 0 0 NA False