<b>Dessiner une molécule</b> (nom : <span class="tt wims_code_words">chemdraw</span>)

L'applet JSME
<a href="http://peter-ertl.com/jsme/">http://peter-ertl.com/jsme/</a>
permettant de dessiner une molécule est affichée.
<p>
La réponse est définie comme l'adresse d'un fichier du type MDMol (extension .mol)
correspondant à la molécule
ou son contenu (voir plus loin pour l'adresse).
D'autres types de fichiers pourront être reconnus ultérieurement.
Ce fichier peut par exemple être obtenu préliminairement grâce à l'applet
(fonctionnant seule) ou être un fichier mol conforme (version 2000).
Dans l'avenir, une banque de tels fichiers sera accessible dans wims.
</p><p>
La molécule dessinée est analysée et comparée grâce aux programmes <span class="tt wims_code_words">checkmol</span>
et <span class="tt wims_code_words">matchmol</span>
(<a href="http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html">http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html</a>)
qui se trouve maintenant sur le serveur WIMS (à partir de la version 3.65a).
</p><p>
La variable <span class="tt wims_code_variable">\reply</span>i est une matrice (avec ; comme séparateur de ligne)
</p>
<ul>
<li>dans le cas d'une mauvaise réponse,
<ul><li>
Ligne 1 : les caractéristiques de la réponse (voir plus loin)
</li><li>
Ligne 2 : les fonctions caractéristiques de la réponse (voir plus loin)
</li><li>
Ligne 3 : la formule brute de la réponse
</li><li>
Ligne 4 : les caractéristiques de la bonne réponse (voir plus loin)
</li><li>
Ligne 5 : les fonctions caractéristiques de la bonne réponse (voir plus loin)
</li><li>
Ligne 6 : pour l'instant, vide
</li><li>
Ligne 7 : la liste des numéros des lignes pour lesquels les deux molécules diffèrent selon les sorties de matchmol (voir plus loin)
</li><li>
Lignes suivantes : un feedback prérempli correspondant à chacune des numéros de lignes pour lesquels les deux molécules
différent (dans le même ordre que les numéros de la ligne 1).
</li></ul>
</li>
<li>dans le cas d'une bonne réponse (ce qui peut se tester par la valeur 1 de la variable <span class="tt wims_code_variable">\sc_reply</span>i),
les quatre premières lignes uniquement.
</li><li>
lorsqu'aucune bonne réponse n'est fournie, les lignes 1 à 3.
</li></ul>
<p>
Il est possible que soient rajoutés ultérieurement d'autres items dans les lignes 3 et 7, il est donc conseillé
si elles sont utilisées de prendre systématiquement le premier item de ces lignes.
</p>
$table_header
<caption>Options disponibles pour l'analyse de la réponse</caption>
$table_hdtr<th>$wims_name_name</th><th>Exemple</th><th>$wims_name_Explanations</th></tr>
$table_tr<td class="tt wims_code_words">image=adresse</td><td class="tt wims_code_words">image=ch/ethane.png</td><td style="text-align:left">Adresse de l'image de la bonne réponse qui s'affiche en cas de réponse incorrecte : son adresse est à définir à partir de la valeur de <span class="tt wims_fname">\imagedir</span> défini dans <span class="tt wims_fname">var.proc</span>, dans l'exemple l'image
est dans le répertoire
<span class="tt wims_fname">\imagedir/ch</span>
</td></tr>
$table_tr<td><span class="tt wims_code_words">match=</span>matchmol_option</td><td class="tt wims_code_words">match=gG</td><td style="text-align:left">
 La comparaison du fichier mol de la réponse donnée avec le fichier mol de la bonne réponse se fait avec l'option x (exact match) du programme matchmol. Il est possible d'ajouter les options suivantes :
<ul><li><span class="tt wims_code_words">s</span> :  strict comparison of atom and bond types
</li><li><span class="tt wims_code_words">r</span> : force SSR (set of small rings) ring search mode
</li><li><span class="tt wims_code_words">g</span> :
check geometry of double bonds (E/Z)
</li><li>
<span class="tt wims_code_words">G</span>:
check geometry of chiral centers (R/S)
</li><li>
<span class="tt wims_code_words">a</span>:
check charges strict
</li><li>
<span class="tt wims_code_words">i</span>:
check isotopes strict
</li><li>
<span class="tt wims_code_words">d</span>:
check radicals strict
</li></ul>
</td></tr>
$table_tr<td class="tt wims_code_words">allH</td><td></td><td style="text-align:left">
Vérification que les atomes H liés à chaque atome sont dessinés</td></tr>
$table_tr<td class="tt wims_code_words">onlyheteroH</td><td></td><td style="text-align:left">
Vérification que les atomes H liés aux hétéroatomes et seulement à ceux-ci sont dessinés</td></tr>
$table_tr<td class="tt wims_code_words">svg</td><td></td>
<td style="text-align:left">La réponse de l'utilisateur est affichée comme une image (sans cette option,
la réponse est présentée dans l'applet sans le menu)</td></tr>
$table_tr<td class="tt wims_code_words">help</td><td><ul><li class="wims_nopuce"><span class="tt wims_code_words">help</span></li><li class="wims_nopuce"><span class="tt wims_code_words">help=[single,erasor]</span></li></ul></td><td style="text-align:left">Ajout d'un lien vers une aide sur l'utilisation de l'applet (il est possible de n'en prendre qu'une partie en choisissant des mots clés parmi <span class="tt wims_code_words">single,</span> <span class="tt wims_code_words">atom, </span> <span class="tt wims_code_words">funct_gr, </span> <span class="tt wims_code_words">double, </span><span class="tt wims_code_words">erasor, </span> <span class="tt wims_code_words">charge, </span> <span class="tt wims_code_words">drag, </span> <span class="tt wims_code_words">stereo, </span><span class="tt wims_code_words">template</span>)
</td></tr>
$table_tr<td colspan="3">
<span class="tt wims_code_variable">\answer{}{}{type=chemdraw}{option=image=ch/ethane.png match=gGa allH help svg}</span>
</td></tr>
$table_end
<p>
Les options du champ <span class="tt wims_code_words">embed</span> sont la taille <span class="tt wims_code_words">L x H</span> sur la première ligne
suivie sur une nouvelle ligne des options possibles de l'applet.
</p>
$table_header
$table_hdtr<th>$wims_name_name</th><th>Défaut</th><th>$wims_name_Explanations</th></tr>
!!$table_hdtr<th colspan="3">Menu (barre horizontale en haut)</th></tr>
!!$table_tr<td>menu_block</td><td>1</td><td>menu d'édition</td></tr>
!!$table_tr<td>menu_select</td><td>1</td><td>permet de sélectionner un atome, de passer d'un atome à l'autre</td></tr>
!! $table_tr<td>menu_transform</td><td>0</td><td>transformations (rotations, symétrie) et utilisation des modèles</td></tr>
!! $table_tr<td>menu_zoom</td><td>1</td><td>permet de zoomer</td></tr>
!! $table_tr<td>menu_show</td><td>0</td><td>permet de faire apparaître ou disparaître les carbones etc </td></tr>
!! $table_tr<td>menu_hydrogen</td><td>0</td><td>permet de faire apparaître ou non les hydrogènes</td></tr>
!! $table_tr<td>menu_stereo</td><td>0</td><td>Menu de stéréochimie</td></tr>
!!$table_hdtr<th colspan="3">Outils (barre verticale à gauche)</th></tr>
!!$table_tr<td>tool_cursor</td><td>1</td><td>indispensable, permet de sélectionner une zone</td></tr>
!! $table_tr<td>tool_rotator</td><td>0</td><td>permet la rotation des molécules</td></tr>
!! $table_tr<td>tool_erasor</td><td>1</td><td>permet d'effacer</td></tr>
!! $table_tr<td>tool_dialog</td><td>0</td><td></td></tr>
!! $table_tr<td>tool_edit</td><td>0</td><td>permet d'écrire le nom des molécules (texte libre)</td></tr>
!!$table_tr<td>tool_setatom</td><td>1</td><td>propose une liste d'atomes (la liste peut être précisée dans le paramètres <span class="tt wims_code_words">atoms</span></td></tr>
!! $table_tr<td>tool_single</td><td>1</td><td>liaison simple</td></tr>
!! $table_tr<td>tool_double</td><td>1</td><td>liaison double</td></tr>
!! $table_tr<td>tool_triple</td><td>1</td><td>liaison triple</td></tr>
!! $table_tr<td>tool_zero</td><td>0</td><td>liaison nulle</td></tr>
!!$table_tr<td>tool_inclined</td><td>0</td><td>liaison inclinée</td></tr>
!! $table_tr<td>tool_declined</td><td>0</td><td>liaison déclinée</td></tr>
!! $table_tr<td>tool_unknown</td><td>0</td><td>liaison inconnue</td></tr>
!! $table_tr<td>tool_charge</td><td>0</td><td>charges</td></tr>
!! $table_tr<td>tool_undo</td><td>1</td><td>permet de revenir en arrière</td></tr>
!! $table_tr<td>tool_redo</td><td>1</td><td>permet de refaire</td></tr>
$table_tr<td>tool_template</td><td>no</td><td> montre (yes) ou cache (no) la case FG (functional groups) du menu</td></tr>
!! $table_tr<td>tool_cut</td><td>0</td><td>Couper</td></tr>
!! $table_tr<td>tool_copy</td><td>0</td><td>Copier</td></tr>
!! $table_tr<td>tool_paste</td><td>0</td><td>Coller</td></tr>
!! $table_tr<td>tool_select</td><td>0</td><td>Sélectionner</td></tr>
!! $table_tr<td>tool_unselect</td><td>0</td><td>Déselectionner</td></tr>

$table_tr<td><span class="tt wims_code_words">show_hydrogen</span></td><td>yes</td><td>montre (yes) ou non (no) les atomes d'hydrogène dans les labels des hétéroatomes </td></tr>
$table_tr<td><span class="tt wims_code_words">keep_hydrogen</span></td><td>yes</td><td style="text-align:left">Si le fichier .mol fourni contient les H,
<ul><li><span class="tt wims_code_words">keep_hydrogen=yes</span> montre tous les atomes d'hydrogène (forme développée sans les C),
</li><li><span class="tt wims_code_words"> keep_hydrogen=no</span> enlève tous les H,
</li><li><span class="tt wims_code_words"> keep_hydrogen=hetero</span>
 ne garde que les H sur les hétéroatomes.
</li></ul>  </td></tr>
$table_tr<td><span class="tt wims_code_words">show_valence</span></td><td>no</td><td>fait apparaitre ou non les valences lors de l'ajout de liaisons à un atome</td></tr>
$table_tr<td><span class="tt wims_code_words">reaction</span></td><td>no</td><td>mode réaction (en test)</td></tr>
 $table_hdtr<th colspan="3">Autres options</th></tr>
!! $table_tr<td>atoms</td><td colspan="2">liste (entre guillemets)
!! d'atomes séparés par des espaces, par exemple
!! <span class="tt wims_code_words">atoms="C N O S Mn Ni Mg Br Cl I"</span></td></tr>
 $table_tr<td>template</td><td colspan="2">liste des noms des molécules à mettre dans le template</td></tr>
 $table_tr<td>file</td><td colspan="2">adresse du fichier MDMol, ce fichier doit se trouver dans le répertoire <span class="tt wims_fname">data</span> du module
 (adresse de la forme <span class="tt wims_fname">data/xxx</span>), dans le répertoire
 <span class="tt wims_fname">data</span> de la distribution (adresse de la forme <span class="tt wims_fname">data/xxx</span>)
 ou dans un module de données (adresse de la forme <span class="tt wims_code_fname">datamodule/xxxx)</span></td></tr>
 !!$table_tr<td>show_carbon</td><td colspan="2">montrer les atomes de carbone</td></tr>
 $table_end
<p>
Par exemple, pour faire modifier la molécule décrite par le fichier file.mol mis dans le répertoire data du module et
permettre pour cela d'utiliser les 2 composés décrits par les fichiers mol  template1.mol et template2.mol :
<pre>\embed{reply1,300x300
template="template1.mol template2.mol" file=data/file.mol}</pre>
Le tableau suivant indique la signification des différents items des lignes 1 et 4 de <span class="tt wims_code_variable">\reply</span>i
(selon la documentation de <span class="tt wims_code_words">checkmol</span>)
</p>
$table_header
$table_hdtr<th >Numéro</th><th>$wims_name_name</th><th>$wims_name_Meaning</th></tr>
$table_tr<td>1</td><td>n_atoms</td><td>     number of heavy atoms</td></tr>
$table_tr<td>2</td><td>n_bonds</td><td>     number of bonds between non-H atoms</td></tr>
$table_tr<td>3</td><td>n_rings</td><td>     number of rings</td></tr>
$table_tr<td>4</td><td>n_QA</td><td>        number of query atoms</td></tr>
$table_tr<td>5</td><td>n_QB</td><td>        number of query bonds</td></tr>
$table_tr<td>6</td><td>n_chg</td><td>       number of charges</td></tr>
$table_tr<td>7</td><td>n_C1</td><td>        number of sp-hybridized carbon atoms</td></tr>
$table_tr<td>8</td><td>n_C2</td><td>        number of sp2-hybridized carbon atoms</td></tr>
$table_tr<td>9</td><td>n_C</td><td>         total number of carbon atoms</td></tr>
$table_tr<td>10</td><td>n_CHB1p</td><td>     number of carbon atoms with at least 1 bond to a hetero atom</td></tr>
$table_tr<td>11</td><td>n_CHB2p</td><td>     number of carbon atoms with at least 2 bonds to a hetero atom</td></tr>
$table_tr<td>12</td><td>n_CHB3p</td><td>     number of carbon atoms with at least 3 bonds to a hetero atom</td></tr>
$table_tr<td>13</td><td>n_CHB4</td><td>      number of carbon atoms with 4 bonds to a hetero atom</td></tr>
$table_tr<td>14</td><td>n_O2</td><td>        number of sp2-hybridized oxygen atoms</td></tr>
$table_tr<td>15</td><td>n_O3</td><td>        number of sp3-hybridized oxygen atoms</td></tr>
$table_tr<td>16</td><td>n_N1</td><td>        number of sp-hybridized nitrogen atoms</td></tr>
$table_tr<td>17</td><td>n_N2</td><td>        number of sp2-hybridized nitrogen atoms</td></tr>
$table_tr<td>18</td><td>n_N3</td><td>        number of sp3-hybridized nitrogen atoms</td></tr>
$table_tr<td>19</td><td>n_S</td><td>         number of sulfur atoms</td></tr>
$table_tr<td>20</td><td>n_SeTe</td><td>      total number of selenium and tellurium atoms</td></tr>
$table_tr<td>21</td><td>n_F</td><td>         number of fluorine atoms</td></tr>
$table_tr<td>22</td><td>n_Cl</td><td>        number of chlorine atoms</td></tr>
$table_tr<td>23</td><td>n_Br</td><td>        number of bromine atoms</td></tr>
$table_tr<td>24</td><td>n_I</td><td>         number of iodine atoms</td></tr>
$table_tr<td>25</td><td>n_P</td><td>         number of phosphorus atoms</td></tr>
$table_tr<td>26</td><td>n_B</td><td>         number of boron atoms</td></tr>
$table_tr<td>27</td><td>n_Met</td><td>       total number of metal atoms</td></tr>
$table_tr<td>28</td><td>n_X</td><td>         total number of "other" atoms (not listed above) and halogens</td></tr>
$table_tr<td>29</td><td>n_b1</td><td>        number of single bonds</td></tr>
$table_tr<td>30</td><td>n_b2</td><td>        number of double bonds</td></tr>
$table_tr<td>31</td><td>n_b3</td><td>        number of triple bonds</td></tr>
$table_tr<td>32</td><td>n_bar</td><td>       number of aromatic bonds</td></tr>
$table_tr<td>33</td><td>n_C1O</td><td>       number of C-O single bonds</td></tr>
$table_tr<td>34</td><td>n_C2O</td><td>       number of C=O double bonds</td></tr>
$table_tr<td>35</td><td>n_CN</td><td>        number of C/N bonds (any type)</td></tr>
$table_tr<td>36</td><td>n_XY</td><td>        number of heteroatom/heteroatom bonds (any type)</td></tr>
$table_tr<td>37</td><td>n_r3</td><td>        number of 3-membered rings</td></tr>
$table_tr<td>38</td><td>n_r4</td><td>        number of 4-membered rings</td></tr>
$table_tr<td>39</td><td>n_r5</td><td>        number of 5-membered rings</td></tr>
$table_tr<td>40</td><td>n_r6</td><td>        number of 6-membered rings</td></tr>
$table_tr<td>41</td><td>n_r7</td><td>        number of 7-membered rings</td></tr>
$table_tr<td>42</td><td>n_r8</td><td>        number of 8-membered rings</td></tr>
$table_tr<td>43</td><td>n_r9</td><td>        number of 9-membered rings</td></tr>
$table_tr<td>44</td><td>n_r10</td><td>       number of 10-membered rings</td></tr>
$table_tr<td>45</td><td>n_r11</td><td>       number of 11-membered rings</td></tr>
$table_tr<td>46</td><td>n_r12</td><td>       number of 12-membered rings</td></tr>
$table_tr<td>47</td><td>n_r13p</td><td>      number of 13-membered or larger rings</td></tr>
$table_tr<td>48</td><td>n_rN</td><td>        number of rings containing nitrogen (any number)</td></tr>
$table_tr<td>49</td><td>n_rN1</td><td>       number of rings containing 1 nitrogen atom</td></tr>
$table_tr<td>50</td><td>n_rN2</td><td>       number of rings containing 2 nitrogen atoms</td></tr>
$table_tr<td>51</td><td>n_rN3p</td><td>      number of rings containing 3 or more nitrogen atoms</td></tr>
$table_tr<td>52</td><td>n_rO</td><td>        number of rings containing oxygen (any number)</td></tr>
$table_tr<td>53</td><td>n_rO1</td><td>       number of rings containing 1 oxygen atom</td></tr>
$table_tr<td>54</td><td>n_rO2p</td><td>      number of rings containing 2 or more oxygen atoms</td></tr>
$table_tr<td>55</td><td>n_rS</td><td>        number of rings containing sulfur (any number)</td></tr>
$table_tr<td>56</td><td>n_rX</td><td>        number of heterocycles (any type)</td></tr>
$table_tr<td>57</td><td>n_rar</td><td>       number of aromatic rings (any type)</td></tr>
$table_tr<td>58</td><td>n_rbz</td><td>       number of benzene rings</td></tr>
$table_tr<td>59</td><td>n_br2p</td><td>      number of bonds belonging to two or more rings</td></tr>
$table_tr<td>60</td><td>n_psg01</td><td>     number of atoms belonging to group 1 of the periodic system</td></tr>
$table_tr<td>61</td><td>n_psg02</td><td>     number of atoms belonging to group 2 of the periodic system</td></tr>
$table_tr<td>62</td><td>n_psg13</td><td>     number of atoms belonging to group 13 of the periodic system</td></tr>
$table_tr<td>63</td><td>n_psg14</td><td>     number of atoms belonging to group 14 of the periodic system</td></tr>
$table_tr<td>64</td><td>n_psg15</td><td>     number of atoms belonging to group 15 of the periodic system</td></tr>
$table_tr<td>65</td><td>n_psg16</td><td>     number of atoms belonging to group 16 of the periodic system</td></tr>
$table_tr<td>66</td><td>n_psg17</td><td>     number of atoms belonging to group 17 of the periodic system</td></tr>
$table_tr<td>67</td><td>n_psg18</td><td>     number of atoms belonging to group 18 of the periodic system</td></tr>
$table_tr<td>68</td><td>n_pstm</td><td>      number of atoms belonging to the transition metals</td></tr>
$table_tr<td>69</td><td>n_psla</td><td>      number of atoms belonging to the lanthanides or actinides</td></tr>
$table_tr<td>70</td><td>n_iso</td><td>      number of isotopes</td></tr>
$table_tr<td>71</td><td>n_rad</td><td>      number of radicals</td></tr>
</table>

Le tableau suivant donne l'explication des codes (lignes 2 et 5 de <span class="tt wims_code_variable">reply</span>i). On peut alors à l'aide de conditions
tester les fonctions présentes dans la molécule tracée.
$table_header
$table_hdtr<th >Code</th><th>$wims_name_Meaning</th></tr>
$table_tr<td>000000T2</td><td>cation</td></tr>
$table_tr<td>000000T1</td><td>anion</td></tr>
$table_tr<td>C2O10000</td><td>carbonyl</td></tr>
$table_tr<td>C2O1H000</td><td>aldehyde, aldéhyde</td></tr>
$table_tr<td>C2O1C000</td><td>ketone, cétone</td></tr>
$table_tr<td>C2S10000</td><td>thiocarbonyl</td></tr>
$table_tr<td>C2S1H000</td><td>thioaldehyde</td></tr>
$table_tr<td>C2S1C000</td><td>thioketone</td></tr>
$table_tr<td>C2N10000</td><td>imine, imine</td></tr>
$table_tr<td>C2N1N000</td><td>hydrazone, hydrazone</td></tr>
$table_tr<td>C2NNC4ON</td><td>semicarbazone</td></tr>
$table_tr<td>C2NNC4SN</td><td>thiosemicarbazone</td></tr>
$table_tr<td>C2N1OH00</td><td>oxime, oxime</td></tr>
$table_tr<td>C2N1OC00</td><td>oxime_ether, oxime éther</td></tr>
$table_tr<td>C3OC0000</td><td>ketene, cétène</td></tr>
$table_tr<td>C3OCC000</td><td>ketene_acetal_deriv</td></tr>
$table_tr<td>C2O2H200</td><td>carbonyl_hydrate</td></tr>
$table_tr<td>C2O2HC00</td><td>hemiacetal, hémiacetal</td></tr>
$table_tr<td>C2O2CC00</td><td>acetal, acétal</td></tr>
$table_tr<td>C2NOHC10</td><td>hemiaminal, hémiaminal</td></tr>
$table_tr<td>C2N2CC10</td><td>aminal, aminal</td></tr>
$table_tr<td>C2NSHC10</td><td>thiohemiaminal</td></tr>
$table_tr<td>C2S2CC00</td><td>thioacetal, thioacétal</td></tr>
$table_tr<td>C2CNH000</td><td>enamine, énamine</td></tr>
$table_tr<td>C2COH000</td><td>enol, énol</td></tr>
$table_tr<td>C2COC000</td><td>enolether, éther d'énol</td></tr>
$table_tr<td>O1H00000</td><td>hydroxy && hydroxy_generic, groupement hydroxy</td></tr>
$table_tr<td>O1H0C000</td><td>alcohol, alcool</td></tr>
$table_tr<td>O1H1C000</td><td>prim_alcohol, alcool primaire</td></tr>
$table_tr<td>O1H2C000</td><td>sec_alcohol, alcool secondaire</td></tr>
$table_tr<td>O1H3C000</td><td>tert_alcohol, alcool tertiaire</td></tr>
$table_tr<td>O1H0CO1H</td><td>1_2_diol, diol-1, 2</td></tr>
$table_tr<td>O1H0CN1C</td><td>1_2_aminoalcohol, 1_2_aminoalcohol</td></tr>
$table_tr<td>O1H1A000</td><td>phenol, phénol</td></tr>
$table_tr<td>O1H2A000</td><td>1_2_diphenol, diphenol-1, 2</td></tr>
$table_tr<td>C2COH200</td><td>enediol</td></tr>
$table_tr<td>O1C00000</td><td>ether && ether_generic, éther</td></tr>
$table_tr<td>O1C0CC00</td><td>dialkylether, dialkyléther</td></tr>
$table_tr<td>O1C0CA00</td><td>alkylarylether, alkylaryéther</td></tr>
$table_tr<td>O1C0AA00</td><td>diarylether, diaryéther</td></tr>
$table_tr<td>S1C00000</td><td>thioether, thioéther</td></tr>
$table_tr<td>S1S1C000</td><td>disulfide, disulfure</td></tr>
$table_tr<td>O1O1C000</td><td>peroxide, peroxyde</td></tr>
$table_tr<td>O1O1H000</td><td>hydroperoxide, hydroperoxyde</td></tr>
$table_tr<td>N1N10000</td><td>hydrazine, hydrazine</td></tr>
$table_tr<td>N1O1H000</td><td>hydroxylamine, hydroxylamine</td></tr>
$table_tr<td>N1C00000</td><td>amine, amine</td></tr>
$table_tr<td>N1C10000</td><td>prim_amine, amine primaire</td></tr>
$table_tr<td>N1C1C000</td><td>prim_aliph_amine, amine p-primaire</td></tr>
$table_tr<td>N1C1A000</td><td>prim_arom_amine, amine p-primaire aromatique</td></tr>
$table_tr<td>N1C20000</td><td>sec_amine, amine secondaire</td></tr>
$table_tr<td>N1C2CC00</td><td>sec_aliph_amine</td></tr>
$table_tr<td>N1C2AC00</td><td>sec_mixed_amine</td></tr>
$table_tr<td>N1C2AA00</td><td>sec_arom_amine</td></tr>
$table_tr<td>N1C30000</td><td>tert_amine, amine tertiaire</td></tr>
$table_tr<td>N1C3CC00</td><td>tert_aliph_amine</td></tr>
$table_tr<td>N1C3AC00</td><td>tert_mixed_amine</td></tr>
$table_tr<td>N1C3AA00</td><td>tert_arom_amine</td></tr>
$table_tr<td>N1C400T2</td><td>quart_ammonium, sel d'amonium quaternaire</td></tr>
$table_tr<td>N0O10000</td><td>n_oxide, N-oxyde</td></tr>
$table_tr<td>XX000000</td><td>halogen_deriv, dérivé halogéné</td></tr>
$table_tr<td>XX00C000</td><td>alkyl_halide</td></tr>
$table_tr<td>XF00C000</td><td>alkyl_fluoride</td></tr>
$table_tr<td>XC00C000</td><td>alkyl_chloride</td></tr>
$table_tr<td>XB00C000</td><td>alkyl_bromide</td></tr>
$table_tr<td>XI00C000</td><td>alkyl_iodide</td></tr>
$table_tr<td>XX00A000</td><td>aryl_halide</td></tr>
$table_tr<td>XF00A000</td><td>aryl_fluoride</td></tr>
$table_tr<td>XC00A000</td><td>aryl_chloride</td></tr>
$table_tr<td>XB00A000</td><td>aryl_bromide</td></tr>
$table_tr<td>XI00A000</td><td>aryl_iodide</td></tr>
$table_tr<td>000000MX</td><td>organometallic</td></tr>
$table_tr<td>000000ML</td><td>organolithium, organolithien</td></tr>
$table_tr<td>000000MM</td><td>organomagnesium, organomagnesien</td></tr>
$table_tr<td>C3O20000</td><td>carboxylic_acid_deriv</td></tr>
$table_tr<td>C3O2H000</td><td>carboxylic_acid, acide carboxylique</td></tr>
$table_tr<td>C3O200T1</td><td>carboxylic_acid_salt, carboxylate</td></tr>
$table_tr<td>C3O2C000</td><td>carboxylic_acid_ester, ester</td></tr>
$table_tr<td>C3O2CZ00</td><td>lactone, lactone</td></tr>
$table_tr<td>C3ONC000</td><td>carboxylic_acid_amide, amide</td></tr>
$table_tr<td>C3ONC100</td><td>carboxylic_acid_prim_amide, amide primaire</td></tr>
$table_tr<td>C3ONC200</td><td>carboxylic_acid_sec_amide, amide secondaire</td></tr>
$table_tr<td>C3ONC300</td><td>carboxylic_acid_tert_amide, amide tertiaire</td></tr>
$table_tr<td>C3ONCZ00</td><td>lactam, lactame</td></tr>
$table_tr<td>C3ONN100</td><td>carboxylic_acid_hydrazide</td></tr>
$table_tr<td>C3ONN200</td><td>carboxylic_acid_azide</td></tr>
$table_tr<td>C3ONOH00</td><td>hydroxamic_acid</td></tr>
$table_tr<td>C3N2H000</td><td>carboxylic_acid_amidine</td></tr>
$table_tr<td>C3NNN100</td><td>carboxylic_acid_amidrazone</td></tr>
$table_tr<td>C3N00000</td><td>nitrile, nitrile</td></tr>
$table_tr<td>C3OXX000</td><td>acyl_halide</td></tr>
$table_tr<td>C3OXF000</td><td>acyl_fluoride, fluorure d'acide|fluorure d'acyle</td></tr>
$table_tr<td>C3OXC000</td><td>acyl_chloride, chlorure d'acide|chlorure d'acyle</td></tr>
$table_tr<td>C3OXB000</td><td>acyl_bromide, bromure d'acide|bromure d'acyle</td></tr>
$table_tr<td>C3OXI000</td><td>acyl_iodide, iodure d'acide|iodure d'acyle</td></tr>
$table_tr<td>C2OC3N00</td><td>acyl_cyanide, cyanure d'acide|cyanure d'acyle</td></tr>
$table_tr<td>C3NOC000</td><td>imido_ester</td></tr>
$table_tr<td>C3NXX000</td><td>imidoyl_halide</td></tr>
$table_tr<td>C3SO0000</td><td>thiocarboxylic_acid_deriv</td></tr>
$table_tr<td>C3SOH000</td><td>thiocarboxylic_acid, thioacide|thioacide carboxylique</td></tr>
$table_tr<td>C3SOC000</td><td>thiocarboxylic_acid_ester</td></tr>
$table_tr<td>C3SOCZ00</td><td>thiolactone, thiolactone</td></tr>
$table_tr<td>C3SNH000</td><td>thiocarboxylic_acid_amide</td></tr>
$table_tr<td>C3SNCZ00</td><td>thiolactam, thiolactame</td></tr>
$table_tr<td>C3NSC000</td><td>imido_thioester</td></tr>
$table_tr<td>C3ONAZ00</td><td>oxohetarene</td></tr>
$table_tr<td>C3SNAZ00</td><td>thioxohetarene</td></tr>
$table_tr<td>C3NNAZ00</td><td>iminohetarene</td></tr>
$table_tr<td>C3O30000</td><td>orthocarboxylic_acid_deriv</td></tr>
$table_tr<td>C3O3C000</td><td>carboxylic_acid_orthoester, orthoester</td></tr>
$table_tr<td>C3O3NC00</td><td>carboxylic_acid_amide_acetal</td></tr>
$table_tr<td>C3O2C3O2</td><td>carboxylic_acid_anhydride, anhydride d'acide</td></tr>
$table_tr<td>C3ONC000</td><td>carboxylic_acid_imide, imide</td></tr>
$table_tr<td>C3ONCH10</td><td>carboxylic_acid_unsubst_imide, imide</td></tr>
$table_tr<td>C3ONCC10</td><td>carboxylic_acid_subst_imide, imide</td></tr>
$table_tr<td>C4000000</td><td>co2_deriv</td></tr>
$table_tr<td>C4O30000</td><td>carbonic_acid_deriv</td></tr>
$table_tr<td>C4O3C100</td><td>carbonic_acid_monoester</td></tr>
$table_tr<td>C4O3C200</td><td>carbonic_acid_diester, carbonate</td></tr>
$table_tr<td>C4O3CX00</td><td>carbonic_acid_ester_halide</td></tr>
$table_tr<td>C4SO0000</td><td>thiocarbonic_acid_deriv</td></tr>
$table_tr<td>C4SOC100</td><td>thiocarbonic_acid_monoester</td></tr>
$table_tr<td>C4SOC200</td><td>thiocarbonic_acid_diester</td></tr>
$table_tr<td>C4SOX_00</td><td>thiocarbonic_acid_ester_halide</td></tr>
$table_tr<td>C4O2N000</td><td>carbamic_acid_deriv</td></tr>
$table_tr<td>C4O2NH00</td><td>carbamic_acid, acide caramique</td></tr>
$table_tr<td>C4O2NC00</td><td>carbamic_acid_ester, carbamate</td></tr>
$table_tr<td>C4O2NX00</td><td>carbamic_acid_halide</td></tr>
$table_tr<td>C4SN0000</td><td>thiocarbamic_acid_deriv</td></tr>
$table_tr<td>C4SNOH00</td><td>thiocarbamic_acid</td></tr>
$table_tr<td>C4SNOC00</td><td>thiocarbamic_acid_ester</td></tr>
$table_tr<td>C4SNXX00</td><td>thiocarbamic_acid_halide</td></tr>
$table_tr<td>C4O1N200</td><td>urea, urée</td></tr>
$table_tr<td>C4N2O100</td><td>isourea</td></tr>
$table_tr<td>C4S1N200</td><td>thiourea, thiourée</td></tr>
$table_tr<td>C4N2S100</td><td>isothiourea</td></tr>
$table_tr<td>C4N30000</td><td>guanidine, guanidine</td></tr>
$table_tr<td>C4ON2N00</td><td>semicarbazide</td></tr>
$table_tr<td>C4SN2N00</td><td>thiosemicarbazide</td></tr>
$table_tr<td>N4N20000</td><td>azide, azoture</td></tr>
$table_tr<td>N2N10000</td><td>azo_compound, hydrazone</td></tr>
$table_tr<td>N3N100T2</td><td>diazonium_salt, sel diazonium</td></tr>
$table_tr<td>N3C10000</td><td>isonitrile, isonitrile</td></tr>
$table_tr<td>C4NO1000</td><td>cyanate, cyanate</td></tr>
$table_tr<td>C4NO2000</td><td>isocyanate, isocyanate</td></tr>
$table_tr<td>C4NS1000</td><td>thiocyanate, thyiocyanate</td></tr>
$table_tr<td>C4NS2000</td><td>isothiocyanate, isothiocyanate</td></tr>
$table_tr<td>C4N20000</td><td>carbodiimide, carbodiimide</td></tr>
$table_tr<td>N2O10000</td><td>nitroso_compound, nitroso</td></tr>
$table_tr<td>N4O20000</td><td>nitro_compound, nitro</td></tr>
$table_tr<td>N3O20000</td><td>nitrite, nitrite</td></tr>
$table_tr<td>N4O30000</td><td>nitrate, nitrate</td></tr>
$table_tr<td>S6O00000</td><td>sulfuric_acid_deriv</td></tr>
$table_tr<td>S6O4H000</td><td>sulfuric_acid, acide sulfurique</td></tr>
$table_tr<td>S6O4HC00</td><td>sulfuric_acid_monoester</td></tr>
$table_tr<td>S6O4CC00</td><td>sulfuric_acid_diester</td></tr>
$table_tr<td>S6O3NC00</td><td>sulfuric_acid_amide_ester</td></tr>
$table_tr<td>S6O3N100</td><td>sulfuric_acid_amide</td></tr>
$table_tr<td>S6O2N200</td><td>sulfuric_acid_diamide</td></tr>
$table_tr<td>S6O3XX00</td><td>sulfuryl_halide</td></tr>
$table_tr<td>S5O00000</td><td>sulfonic_acid_deriv</td></tr>
$table_tr<td>S5O3H000</td><td>sulfonic_acid, acide sulfonique</td></tr>
$table_tr<td>S5O3C000</td><td>sulfonic_acid_ester</td></tr>
$table_tr<td>S5O2N000</td><td>sulfonamide, sulfonamide</td></tr>
$table_tr<td>S5O2XX00</td><td>sulfonyl_halide, halogénure de sulfonyle</td></tr>
$table_tr<td>S4O20000</td><td>sulfone, sulfone</td></tr>
$table_tr<td>S2O10000</td><td>sulfoxide, sulfoxyde</td></tr>
$table_tr<td>S3O00000</td><td>sulfinic_acid_deriv</td></tr>
$table_tr<td>S3O2H000</td><td>sulfinic_acid</td></tr>
$table_tr<td>S3O2C000</td><td>sulfinic_acid_ester</td></tr>
$table_tr<td>S3O1XX00</td><td>sulfinic_acid_halide</td></tr>
$table_tr<td>S3O1N000</td><td>sulfinic_acid_amide</td></tr>
$table_tr<td>S1O00000</td><td>sulfenic_acid_deriv</td></tr>
$table_tr<td>S1O1H000</td><td>sulfenic_acid</td></tr>
$table_tr<td>S1O1C000</td><td>sulfenic_acid_ester</td></tr>
$table_tr<td>S1O0XX00</td><td>sulfenic_acid_halide</td></tr>
$table_tr<td>S1O0N100</td><td>sulfenic_acid_amide</td></tr>
$table_tr<td>S1H10000</td><td>thiol, thiol</td></tr>
$table_tr<td>S1H1C000</td><td>alkylthiol, thiol</td></tr>
$table_tr<td>S1H1A000</td><td>arylthiol, thiophénol</td></tr>
$table_tr<td>P5O0H000</td><td>phosphoric_acid_deriv</td></tr>
$table_tr<td>P5O4H200</td><td>phosphoric_acid, acid phosphorique</td></tr>
$table_tr<td>P5O4HC00</td><td>phosphoric_acid_ester</td></tr>
$table_tr<td>P5O3HX00</td><td>phosphoric_acid_halide</td></tr>
$table_tr<td>P5O3HN00</td><td>phosphoric_acid_amide</td></tr>
$table_tr<td>P5O0S000</td><td>thiophosphoric_acid_deriv</td></tr>
$table_tr<td>P5O3SH00</td><td>thiophosphoric_acid</td></tr>
$table_tr<td>P5O3SC00</td><td>thiophosphoric_acid_ester</td></tr>
$table_tr<td>P5O2SX00</td><td>thiophosphoric_acid_halide</td></tr>
$table_tr<td>P5O2SN00</td><td>thiophosphoric_acid_amide</td></tr>
$table_tr<td>P4O30000</td><td>phosphonic_acid_deriv</td></tr>
$table_tr<td>P4O3H000</td><td>phosphonic_acid, acid phosphonique</td></tr>
$table_tr<td>P4O3C000</td><td>phosphonic_acid_ester</td></tr>
$table_tr<td>P3000000</td><td>phosphine, phosphine</td></tr>
$table_tr<td>P2O00000</td><td>phosphinoxide, oxyde de phosphine</td></tr>
$table_tr<td>B2O20000</td><td>boronic_acid_deriv</td></tr>
$table_tr<td>B2O2H000</td><td>boronic_acid, acide boronique</td></tr>
$table_tr<td>B2O2C000</td><td>boronic_acid_ester, ester boronique</td></tr>
$table_tr<td>000C2C00</td><td>alkene, alcène</td></tr>
$table_tr<td>000C3C00</td><td>alkyne, alcyne</td></tr>
$table_tr<td>0000A000</td><td>aromatic, aromatique</td></tr>
$table_tr<td>0000CZ00</td><td>heterocycle, composé hétérocyclique</td></tr>
$table_tr<td>C3O2HN1C</td><td>alpha_aminoacid, alpha_aminoacide</td></tr>
$table_tr<td>C3O2HO1H</td><td>alpha_hydroxyacid, alpha-hydroxyacide</td></tr>
</table>
