സിമ്പ്ലിഫൈഡ് മോളിക്യൂലാർ-ഇൻപുട് ലൈൻ‌-എൻട്രി സിസ്റ്റം

ആറ്റങ്ങളെ അവയുടെ ആവർത്തനപട്ടികയിലുള്ള അതേരീതിയിൽ മൂലകങ്ങളെ, രേഖപ്പെടുത്തുന്നരീതിയിൽത്തന്നെയാണ് ഇവിടെയും ഉൾക്കൊള്ളിച്ചിരിക്കുന്നത്. അവയെ ചതുരബ്രാക്കറ്റിലാവും കാണിക്കുക, ഉദാഹരണാത്തിന് സ്വർണ്ണത്തെ [Au] എന്ന്. താഴെപ്പറയുന്നിടങ്ങളിൽ ബ്രാക്കറ്റുകൾ വേണ്ടെന്നുവയ്ക്കാറുണ്ട്:

1. are in the "organic subset" of B, C, N, O, P, S, F, Cl, Br, or I, and
2. have no formal charge, and
3. have the number of hydrogens attached implied by the SMILES valence model (typically their normal valence, but for N and P it is 3 or 5, and for S it is 2, 4 or 6), and
4. are the normal isotopes, and
5. are not chiral centers.

ബാക്കി എല്ലാ മൂലകങ്ങളെയും ചതുരബ്രാക്കറ്റുകളിൽത്തന്നെ വേണം ചിത്രീകരിക്കാൻ. ചാർജുള്ളവയെ കൃത്യമായിത്തന്നെ വേണം രേഖപ്പെടുത്താൻ. ഉദാഹരണത്തിന് വെള്ളത്തിന്റെ സ്മൈൽസ് ഒന്നുകിൽ O അല്ലെങ്കിൽ [OH2]. ഹൈഡ്രജൻ വേറൊരു ആറ്റമായി വേണമെങ്കിൽ കാണിക്കാം; വെള്ളത്തെ [H]O[H] എന്നും എഴുതാം.

When brackets are used, the symbol H is added if the atom in brackets is bonded to one or more hydrogen, followed by the number of hydrogen atoms if greater than 1, then by the sign '+' for a positive charge or by '-' for a negative charge. For example, [NH4+] for ammonium. If there is more than one charge, it is normally written as digit; however, it is also possible to repeat the sign as many times as the ion has charges: one may write either [Ti+4] or [Ti++++] for Titanium IV (Ti⁴⁺). Thus, the hydroxide anion is represented by [OH-], the hydronium cation is [OH3+] and the cobalt III cation (Co³⁺) is either [Co+3] or [Co+++].

ഒരു ബന്ധനത്തെ ചിത്രീകരിക്കുന്നത് ഇതിലേതെങ്കിലും ഒരു ചിഹ്നം ഉപയോഗിച്ചാണ്. '.' '-' '=' '#' '$' ':' '/' or '\'.

ഉദാഹരണമായി ബീറ്റാകരോട്ടിന് ഒന്നിടവിട്ട ഏകബന്ധങ്ങളും ഇരട്ടബന്ധങ്ങളും ഉണ്ട്, അവയെ ഇങ്ങനെ എഴുതാം. CC1CCC/C(C)=C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)/CCCC2(C)C.

Molecule	Structure	SMILES Formula
Dinitrogen	N≡N	N#N
Methyl isocyanate (MIC)	CH3–N=C=O	CN=C=O
Copper(II) sulfate	Cu2+ SO42−	[Cu+2].[O-]S(=O)(=O)[O-]
Vanillin		O=Cc1ccc(O)c(OC)c1 OCc1cc(C=O)ccc1O
Melatonin (C13H16N2O2)		CC(=O)NCCC1=CNc2c1cc(OC)cc2 CC(=O)NCCc1c[nH]c2ccc(OC)cc12
Flavopereirin (C17H15N2)		CCc(c1)ccc2[n+]1ccc3c2[nH]c4c3cccc4 CCc1c[n+]2ccc3c4ccccc4[nH]c3c2cc1
Nicotine (C10H14N2)		CN1CCC[C@H]1c2cccnc2
Oenanthotoxin (C17H22O2)		CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO CCC[C@@H](O)CC/C=C/C=C/C#CC#C/C=C/CO
Pyrethrin II (C22H28O5)		CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C
Aflatoxin B1 (C17H12O6)		O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5
Glucose (glucopyranose) (C6H12O6)		OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
Bergenin (cuscutin) (a resin) (C14H16O9)		OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2
A pheromone of the Californian scale insect		CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C
2S,5R-Chalcogran: a pheromone of the bark beetle Pityogenes chalcographus[1]		CC[C@H](O1)CC[C@@]12CCCO2
Alpha-thujone (C10H16O)		CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
Thiamine (C12H17N4OS+) (vitamin B1)		OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N

To illustrate a molecule with more than 9 rings, consider Cephalostatin-1,^[2] a steroidic trisdecacyclic pyrazine with the empirical formula C₅₄H₇₄N₂O₁₀ isolated from the Indian Ocean hemichordate Cephalodiscus gilchristi:

Starting with the left-most methyl group in the figure:

Note that '%' appears in front of the index of ring closure labels above 9; see § Rings above.

• SMILES arbitrary target specification SMARTS language for specification of substructural queries.
• SYBYL Line Notation (another line notation)
• Molecular Query Language – query language allowing also numerical properties, e.g. physicochemical values or distances
• Chemistry Development Kit (2D layout and conversion)
• International Chemical Identifier (InChI), the IUPAC's alternative to SMILES.
• OpenBabel, JOELib, OELib (conversion)

• "SMILES – A Simplified Chemical Language"
• The OpenSMILES home page
• "SMARTS – SMILES Extension"
• Daylight SMILES tutorial
• Parsing SMILES

• NCI/CADD Chemical Identifier Resolver – resolves or generates SMILES from chemical names, CAS Registry Numbers, InChI/InChIKey and many other chemical structure file formats
• NCI/CADD Online SMILES Translator and Structure File Generator Archived 2001-05-01 at the Wayback Machine. – Java online molecule editor
• PubChem server side structure editor – online molecule editor
• smi23d – 3D Coordinate Generation
• Daylight Depict Archived 2001-12-02 at the Wayback Machine. – Translate a SMILES formula into graphics
• GIF/PNG-Creator for 2D Plots of Chemical Structures Archived 2004-10-15 at the Wayback Machine.
• JME molecule editor Archived 2001-04-28 at the Wayback Machine. - Chemical editor/viewer and SMILES/SMARTS generator in Java
• JSME molecule editor Archived 2015-01-06 at the Wayback Machine. - Free chemical editor/viewer and SMILES/SMARTS generator in JavaScript
• ACD/ChemSketch Archived 2006-10-18 at the Wayback Machine.
• Marvin Archived 2007-11-07 at the Wayback Machine. by ChemAxon – online chemical editor/viewer and SMILES generator/converter
• Instant JChem Archived 2007-11-12 at the Wayback Machine. by ChemAxon – desktop application for storing/generating/converting/visualizing/searching SMILES structures, particularly batch processing; personal edition free
• JChem for Excel Archived 2010-02-03 at the Wayback Machine. by ChemAxon – MS Excel add-in for storing/generating/converting/visualizing/searching SMILES structures
• Smormo-Ed – a molecule editor for Linux which can read and write SMILES
• InChI.info – an unofficial InChI website featuring on-line converter from InChI and SMILES to molecular drawings
• Balloon – A free program for 3D coordinate generation and conformational analysis.
• Indigo Archived 2015-02-11 at the Wayback Machine. – an open-source cross-platform cheminformatics library with a plugin for IUPAC-compliant molecule and reaction 2D structural formula rendering.
• Open Babel – an open-source chemical toolbox allowing anyone to search, convert, analyze, or store biochemical data.
• Bioclipse Archived 2010-01-11 at the Wayback Machine. – a free and open source workbench for the life sciences
• MolEngine Archived 2019-09-15 at the Wayback Machine. – A .NET cheminformatics toolkit to read/write SMILES, generate 2D coordinate from SMILES, and convert SMILES from/into other Chemical file formats.
• JSDraw Archived 2011-07-17 at the Wayback Machine. – A cross-platform javascript chemical structure editor to generate SMILES and SMARTS.