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9
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1 # Translations of superatom labels to SMILES.
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2 # First atom of SMILES string should be the one connected to the rest of
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3 # the molecule.
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4 # Empty lines and lines starting with # are ignored.
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5 # Originally from http://cactus.nci.nih.gov/osra/
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6 # The left-aligned form is the one recognized in MDL alias lines;
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7 # the right-aligned form may be used in 2D depiction.
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8 # The whole list is used to look up alias names;
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9 # only the part up to a line starting with ## is used to generate aliases.
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10 # and here the largest fragments should be first;
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11 #left right SMILES color
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12 CO2Et EtO2C C(=O)OCC
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13 COOEt EtOOC C(=O)OCC
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14 OiBu iBuO OCC(C)C
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15 tBu tBu C(C)(C)C
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16 nBu nBu CCCC
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17 iPr iPr C(C)C
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18 nPr nPr CCC
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19 Et Et CC
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20 NCF3 F3CN NC(F)(F)F
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21 CF3 F3C C(F)(F)F
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22 CCl3 Cl3C C(Cl)(Cl)Cl
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23 CN NC C#N
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24 NC CN [N+]#[C-]
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25 N(OH)CH3 CH3(OH)N N(O)C
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26 NO2 O2N N(=O)=O
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27 NO ON N=O
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28 SO3H HO3S S(=O)(=O)O
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29 COOH HOOC C(=O)O blue
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30 OEt EtO OCC
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31 OAc AcO OC(=O)C
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32 NHAc AcNH NC(=O)C
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33 Ac Ac C(=O)C
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34 CHO OHC C=O
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35 NMe MeN NC
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36 SMe MeS SC
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37 OMe MeO OC
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38 COO- -OOC C(=O)[O-]
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39 ## Only entries above this line are used to *generate* aliases.
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40 Ph Ph c1ccccc1
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41 OR RO O*
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42 R R *
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43 OBz BzO OCc1ccccc1
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44 THPO THPO O[C@@H]1OCCCC1
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45 NOH HON NO
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46 CO2Me MeO2C C(=O)OC
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47 COOMe MeOOC C(=O)OC
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48 SO2Me MeO2S S(=O)(=O)C
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49 NMe2 Me2N N(C)C
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50 CO2R RO2C C(=O)O*
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51 COOR ROOC C(=O)O*
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52 NHZ ZNH NC(=O)OCC1=CC=CC=C1
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53 CH2OH HOCH2 CO
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54 CH2NH2 H2NCH2 CN
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55 Me Me C
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56 OBn BnO OCC1=CC=CC=C1
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57 NHAm AmNH NCCCCC
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58 OAm AmO OCCCCC
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59 CO2Am AmO2C C(=O)OCCCCC
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60 COOAm AmOOC C(=O)OCCCCC
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61 SAm AmS SCCCCC
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62 NHBn BnNH NCC1=CC=CC=C1
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63 CO2Bn BnO2C C(=O)OCC1=CC=CC=C1
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64 SnBu3 Bu3Sn [Sn](CCCC)(CCCC)CCCC
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65 NHBu BuNH NCCCC
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66 OBu BuO OCCCC
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67 CO2Bu BuO2C C(=O)OCCCC
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68 COOBu BuOOC C(=O)OCCCC
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69 SBu BuS SCCCC
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70 CBr3 Br3C C(Br)(Br)Br
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71 NHCbz CbzNH NC(=O)OCC1=CC=CC=C1
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72 SO2Cl ClSO2 S(Cl)(=O)=O
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73 COBr BrCO C(=O)Br
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74 COBu BuCO C(=O)CCCC
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75 COCF3 F3CCO C(=O)C(F)(F)F
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76 COCl ClCO C(=O)Cl
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77 COCO COCO C(=O)C=O
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78 COEt EtCO C(=O)CC
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79 COF FCO C(=O)F
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80 COMe MeCO C(=O)C
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81 CONEt2 Et2NCO C(=O)(CC)NCC
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82 CONH2 H2NCO C(=O)N
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83 CONHEt EtHNCO C(=O)NCC
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84 CONHMe MeHNCO C(=O)NC
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85 CONMe2 Me2NCO C(=O)(C)NC
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86 COSH HSOC C(=O)S
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87 NEt2 Et2N N(CC)CC
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88 NEt3 Et3N N(CC)(CC)CC
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89 NHEt EtNH NCC
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90 SO2NH2 H2NSO2 S(=O)(N)=O
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91 NHOH HONH ON
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92 NMe2 Me2N N(C)C
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93 OMs MsO CS(O)(=O)=O
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94 OCN NCO N=C=O
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95 SCN NCS N=C=S
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96 NHAm AmHN NCCCCC
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97 NHBn BuHN NCC1=CC=CC=C1
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98 NHBu BuHN NCCCC
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99 NHEt EtHB NCC
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100 NHOH HOHN NO
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101 NHPr PrHN NCCC
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102 NO ON N=O
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103 POEt2 EtO2P P(OCC)OCC
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104 POEt3 EtO3P P(OCC)(OCC)OCC
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105 POOEt2 Et2OOP P(=O)(OCC)OCC
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106 PrNH HNPr CCCN
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107 SEt CCS SCC
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108 #Aliases from samples provided with InChI
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109 CH HC [CH]
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110 CH- HC- [CH-]
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111 D D [2H]
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112 ND2 D2N [N]([2H])[2H]
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113 DS SD [S][2H]
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