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. 2018 Jun 27;24(7):180. doi: 10.1007/s00894-018-3700-1

Table 1.

Names and InChI keys of the compounds used in the study

Code Name InChI Key Code Name InChI Key
1 2,3-Diaminosuccinic acid PGNYNCTUBKSHHL-UHFFFAOYSA-N 15 2,4-Dihydroxyglutamic acid FTWPXBYNGOWCHI-UHFFFAOYSA-N
2 2,4-Diaminoglutaric acid LOPLXECQBMXEBQ-UHFFFAOYSA-N 16 Malic acid BJEPYKJPYRNKOW-UHFFFAOYSA-N
3 4-Amino-3-hydroxyglutamic acid ROZOJQWPTMSEJM-NUWTVHIESA-N 17 Oxalic acid MUBZPKHOEPUJKR-UHFFFAOYSA-N
4 Aspartic acid CKLJMWTZIZZHCS-UHFFFAOYSA-N 18 Malonic acid OFOBLEOULBTSOW-UHFFFAOYSA-N
5 3-Hydroxyaspartic acid YYLQUHNPNCGKJQ-UHFFFAOYSA-N 19 Citric acid KRKNYBCHXYNGOX-UHFFFAOYSA-N
6 3-Aminoglutamic acid BBJIPMIXTXKYLZ-UHFFFAOYSA-N 20 Succinic acid KDYFGRWQOYBRFD-UHFFFAOYSA-N
7 Glutamic acid WHUUTDBJXJRKMK-UHFFFAOYSA-N 21 Tartaric acid FEWJPZIEWOKRBE-UHFFFAOYSA-N
8 2-Amino-3-hydroxyglutamic acid LKZIEAUIOCGXBY-UHFFFAOYSA-N A Proline ONIBWKKTOPOVIA-BYPYZUCNSA-N
9 Aminomalonic acid JINBYESILADKFW-UHFFFAOYSA-N B Cycloleucine NILQLFBWTXNUOE-UHFFFAOYSA-N
10 2-Amino-4-hydroxyglutamic acid HBDWQSHEVMSFGY-STHAYSLISA-N C 4-Hydroxyproline PMMYEEVYMWASQN-UHFFFAOYSA-N
11 2-Hydroxyglutamic acid HWXBTNAVRSUOJR-VKHMYHEASA-N D Ornithine AHLPHDHHMVZTML-BYPYZUCNSA-N
12 Hydroxymalonic acid ROBFUDYVXSDBQM-UHFFFAOYSA-N E Arginine ODKSFYDXXFIFQN-BYPYZUCNSA-N
13 3-Hydroxyglutamic acid ZQHYXNSQOIDNTL-UHFFFAOYSA-N F Citrulline RHGKLRLOHDJJDR-BYPYZUCNSA-N
14 Glutaric acid JFCQEDHGNNZCLN-UHFFFAOYSA-N

This includes compounds that were used to validate the theoretical model, as well as compounds selected because they were thought to have the potential to solvate rutin well