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64 lines
2.2 KiB
Plaintext
Executable File
64 lines
2.2 KiB
Plaintext
Executable File
// Copyright (C) 2003 Rational Discovery LLC
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// NOTES:
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// - larger functional groups should come before smaller ones involving
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// the same core atom
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// - the first atom in the SMARTS query is not part of the group itself
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// - it is essential that the fields in this file be separated by tabs
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// (not spaces).
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//
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// Label SMARTS Notes
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//--------------------------------------------------
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-NC(=O)CH3 *-[N;D2]-[C;D3](=O)-[C;D1;H3] methyl amide
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-C(=O)O *-C(=O)[O;D1] carboxylic acids
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-C(=O)OMe *-C(=O)[O;D2]-[C;D1;H3] carbonyl methyl ester
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-C(=O)H *-C(=O)-[C;D1] terminal aldehyde
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-C(=O)N *-C(=O)-[N;D1] amide
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-C(=O)CH3 *-C(=O)-[C;D1;H3] carbonyl methyl
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-N=C=O *-[N;D2]=[C;D2]=[O;D1] isocyanate
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-N=C=S *-[N;D2]=[C;D2]=[S;D1] isothiocyanate
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//--------------------------------------------------
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// Nitrogen containing
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-NO2 *-[N;D3](=[O;D1])[O;D1] nitro
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-N=O *-N=[O;D1] nitroso
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=N-O *=N-[O;D1] oximes
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=NCH3 *=N-[C;D1;H3] Imines
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-N=CH2 *-N=[C;D1;H2] Imines
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-N=NCH3 *-[N;D2]=[N;D2]-[C;D1;H3] terminal azo
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-N=N *-[N;D2]=[N;D1] hydrazines
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-N#N *-[N;D2]#[N;D1] diazo
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-C#N *-[C;D2]#[N;D1] cyano
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//--------------------------------------------------
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// S containing
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-SO2NH2 *-[S;D4](=[O;D1])(=[O;D1])-[N;D1] primary sulfonamide
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-NHSO2CH3 *-[N;D2]-[S;D4](=[O;D1])(=[O;D1])-[C;D1;H3] methyl sulfonamide
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-SO3H *-[S;D4](=O)(=O)-[O;D1] sulfonic acid
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-SO3CH3 *-[S;D4](=O)(=O)-[O;D2]-[C;D1;H3] methyl ester sulfonyl
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-SO2CH3 *-[S;D4](=O)(=O)-[C;D1;H3] methyl sulfonyl
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-SO2Cl *-[S;D4](=O)(=O)-[Cl] sulfonyl chloride
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-SOCH3 *-[S;D3](=O)-[C;D1] methyl sulfinyl
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-SCH3 *-[S;D2]-[C;D1;H3] methylthio
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-S *-[S;D1] thiols
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=S *=[S;D1] thiocarbonyls
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//--------------------------------------------------
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//Miscellaneous fragments:
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-X *-[#9,#17,#35,#53] halogens
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-tBu *-[C;D4]([C;D1])([C;D1])-[C;D1] t-butyl
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-CF3 *-[C;D4](F)(F)F trifluoromethyl
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-C#CH *-[C;D2]#[C;D1;H] acetylenes
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-cPropyl *-[C;D3]1-[C;D2]-[C;D2]1 cyclopropyl
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//--------------------------------------------------
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//Really teeny stuff:
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-OEt *-[O;D2]-[C;D2]-[C;D1;H3] ethoxy
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-OMe *-[O;D2]-[C;D1;H3] methoxy
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-O *-[O;D1] side-chain hydroxyls
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=O *=[O;D1] side-chain aldehydes or ketones
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-N *-[N;D1] primary amines
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=N *=[N;D1] ???
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#N *#[N;D1] nitriles
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