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Remove inert a3 qualifier from templates and SMARTS-RX keys #2

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Merged
FabianKruger merged 1 commit into from
Aug 3, 2026
Merged

Remove inert a3 qualifier from templates and SMARTS-RX keys #2

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8 changes: 8 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -2,6 +2,14 @@

This follows the guideline on [keep a changelog](https://keepachangelog.com/en/1.1.0/).

## [Unreleased]

### Changed

- Reaction templates updated with the inert `;!$([a3])` qualifier removed (11,848 occurrences across 2,368 templates). `[a3]` means "aromatic *and* isotope 3", which no realistic molecule satisfies
- The same qualifier removed from 18 SMARTS-RX definitions in `src/smartreact/data/keys.txt` (84 occurrences), keeping the keys consistent with the templates derived from them
- Key classification and enumeration results are unchanged: verified identical over the 1,000 public case-study building blocks and all 499,500 of their pairs

## [1.1.0] 2026-07-28

### Added
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36 changes: 18 additions & 18 deletions src/smartreact/data/keys.txt
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Expand Up @@ -70,21 +70,21 @@ X X_Aliphatic X-Chloride_Nitrile [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*C#N)])]
X X_Aliphatic X-Bromide_Nitrile [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*C#N)])]
X X_Aliphatic X-Iodide_Nitrile [I;$([I][*;$([#6]);!$(*=*)]);$([$(*C#N)])]
X X_Aliphatic X-Triflate_Nitrile [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*C#N)])]
XF X_Fluoride_Aromatic X-Fluoride_Phe [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])]);!$(FC(F)F)]
X X_Aromatic X-Chloride_Phe [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
X X_Aromatic X-Bromide_Phe [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
X X_Aromatic X-Iodide_Phe [I;$([I][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
X X_Aromatic X-Triflate_Phe [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
XF X_Fluoride_Heteroaromatic X-Fluoride_Het6 [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])]);!$(FC(F)F)]
X X_Heteroaromatic X-Chloride_Het6 [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
X X_Heteroaromatic X-Bromide_Het6 [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
X X_Heteroaromatic X-Iodide_Het6 [I;$([I][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
X X_Heteroaromatic X-Triflate_Het6 [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
XF X_Fluoride_Heteroaromatic X-Fluoride_Het5 [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])]);!$(FC(F)F)]
X X_Heteroaromatic X-Chloride_Het5 [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
X X_Heteroaromatic X-Bromide_Het5 [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
X X_Heteroaromatic X-Iodide_Het5 [I;$([I][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
X X_Heteroaromatic X-Triflate_Het5 [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
XF X_Fluoride_Aromatic X-Fluoride_Phe [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c][c][c][c][c]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])]);!$(FC(F)F)]
X X_Aromatic X-Chloride_Phe [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c][c][c][c][c]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
X X_Aromatic X-Bromide_Phe [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c][c][c][c][c]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
X X_Aromatic X-Iodide_Phe [I;$([I][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c][c][c][c][c]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
X X_Aromatic X-Triflate_Phe [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c][c][c][c][c]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
XF X_Fluoride_Heteroaromatic X-Fluoride_Het6 [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*][*][*][*][*]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])]);!$(FC(F)F)]
X X_Heteroaromatic X-Chloride_Het6 [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*][*][*][*][*]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
X X_Heteroaromatic X-Bromide_Het6 [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*][*][*][*][*]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
X X_Heteroaromatic X-Iodide_Het6 [I;$([I][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*][*][*][*][*]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
X X_Heteroaromatic X-Triflate_Het6 [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*][*][*][*][*]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
XF X_Fluoride_Heteroaromatic X-Fluoride_Het5 [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*][*][*][*]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])]);!$(FC(F)F)]
X X_Heteroaromatic X-Chloride_Het5 [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*][*][*][*]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
X X_Heteroaromatic X-Bromide_Het5 [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*][*][*][*]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
X X_Heteroaromatic X-Iodide_Het5 [I;$([I][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*][*][*][*]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
X X_Heteroaromatic X-Triflate_Het5 [O;$(OS(=O)(=O)C(F)(F)F);$([O;$(OS(=O)(=O)C(F)(F)F)][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*][*][*][*]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
XF X_Fluoride_Heteroaromatic X-Fluoride_Het6Het5 [F;$([F][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]);!$([$(*[c;$(c1c2c(aaa2)ccc1)]),$(*[c;$(c1ccc2c(aaa2)c1)])])]);!$(FC(F)F)]
X X_Heteroaromatic X-Chloride_Het6Het5 [Cl;$([Cl][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]);!$([$(*[c;$(c1c2c(aaa2)ccc1)]),$(*[c;$(c1ccc2c(aaa2)c1)])])])]
X X_Heteroaromatic X-Bromide_Het6Het5 [Br;$([Br][*;$([#6]);!$(*=*)]);$([$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]);!$([$(*[c;$(c1c2c(aaa2)ccc1)]),$(*[c;$(c1ccc2c(aaa2)c1)])])])]
Expand Down Expand Up @@ -348,9 +348,9 @@ Amine Benzyl_amine_primary Benzylamine_primary [N;X3;D1;$(N[C;X4][c;$(c1ccccc1)]
Amine Benzyl_amine_primary HeteroBenzylamine_primary [N;X3;D1;$(N[C;X4][c;!$(c1ccccc1)])]
Amine Amine_Aliphatic Amine_Primary_SaturatedAliphatic [N;X3;!+;!-;!$(N[C;X4][c;$(a1aaaa1),$(a1aaaaa1)]);!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([!$(*C=C);!$(*C#C);!$(*C#N);!$(*a)])]
Amine Amine_Aliphatic Amine_Primary_UnsaturatedAliphatic [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*C=C),$(*C#C),$(*C#N);!$(*a)])]
Amine Amine_Aromatic Amine_Primary_Phe [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])][c;!$([a3])]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
Amine Amine_Heteroaromatic Amine_Primary_Het6 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
Amine Amine_Heteroaromatic Amine_Primary_Het5 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*;!$([a3])][*;!$([a3])][*;!$([a3])][*;!$([a3])]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
Amine Amine_Aromatic Amine_Primary_Phe [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[c;$(c1ccccc1)]);$(*[c;$(c1[c][c][c][c][c]1)]);!$([$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)])])])]
Amine Amine_Heteroaromatic Amine_Primary_Het6 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[a;$(a1aaaaa1)]);$(*[a;$(*1[*][*][*][*][*]1)]);!$([$(*[c;$(c1ccccc1)]),$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]),$(*[c;$(c1ccc2c(aaa2)c1)]),$(*[$(c1cc2c(cccc2)cc1)]),$(*[$(c(ccc2)c1c2cccc1)]),$(*[$(a1ac2c(cccc2)aa1)]),$(*[$(a(aaa2)c1c2cccc1)]),$(*[$(c1cc2c(aaaa2)cc1)]),$(*[$(c(ccc2)c1c2aaaa1)]),$(*[$(a(aaa2)a1a2aaaa1)]),$(*[$(a1aa2a(aaaa2)aa1)])])])]
Amine Amine_Heteroaromatic Amine_Primary_Het5 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[a;$(a1aaaa1)]);$(*[a;$(*1[*][*][*][*]1)]);!$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]),$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)]),$(*[$(a1aa(aaa2)a2a1)]),$(*[$(a1a(aaa2)a2aa1)])])])]
Amine Amine_Heteroaromatic Amine_Primary_Het6Het5 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[a;$(a1a2a(aaa2)aaa1)]),$(*[a;$(a1aaa2a(aaa2)a1)]);!$([$(*[c;$(c1c2c(aaa2)ccc1)]),$(*[c;$(c1ccc2c(aaa2)c1)])])])]
Amine Amine_Heteroaromatic Amine_Primary_PheHet5 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[c;$(c1c2c(aaa2)ccc1)]),$(*[c;$(c1ccc2c(aaa2)c1)])])]
Amine Amine_Heteroaromatic Amine_Primary_Het5Het6 [N;X3;!+;!-;!$(N=*);$([N;!$(N~[*;!#6])]);!$(N[*]=[*;O,S,P,N]);D1;$([$(*[$(a(aa2)a1a2aaaa1)]),$(*[$(a2aa1a(a2)aaaa1)]);!$([$(*[$(*(aa2)c1c2cccc1)]),$(*[$(*2ac1c(a2)cccc1)])])])]
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