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comparison CADDSuite-1.5/data/OpenBabel/superatom.txt @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
1 # Translations of superatom labels to SMILES.
2 # First atom of SMILES string should be the one connected to the rest of
3 # the molecule.
4 # Empty lines and lines starting with # are ignored.
5 # Originally from http://cactus.nci.nih.gov/osra/
6 # The left-aligned form is the one recognized in MDL alias lines;
7 # the right-aligned form may be used in 2D depiction.
8 # The whole list is used to look up alias names;
9 # only the part up to a line starting with ## is used to generate aliases.
10 # and here the largest fragments should be first;
11 #left right SMILES color
12 CO2Et EtO2C C(=O)OCC
13 COOEt EtOOC C(=O)OCC
14 OiBu iBuO OCC(C)C
15 tBu tBu C(C)(C)C
16 nBu nBu CCCC
17 iPr iPr C(C)C
18 nPr nPr CCC
19 Et Et CC
20 NCF3 F3CN NC(F)(F)F
21 CF3 F3C C(F)(F)F
22 CCl3 Cl3C C(Cl)(Cl)Cl
23 CN NC C#N
24 NC CN [N+]#[C-]
25 N(OH)CH3 CH3(OH)N N(O)C
26 NO2 O2N N(=O)=O
27 NO ON N=O
28 SO3H HO3S S(=O)(=O)O
29 COOH HOOC C(=O)O blue
30 OEt EtO OCC
31 OAc AcO OC(=O)C
32 NHAc AcNH NC(=O)C
33 Ac Ac C(=O)C
34 CHO OHC C=O
35 NMe MeN NC
36 SMe MeS SC
37 OMe MeO OC
38 COO- -OOC C(=O)[O-]
39 ## Only entries above this line are used to *generate* aliases.
40 Ph Ph c1ccccc1
41 OR RO O*
42 OBz BzO OCc1ccccc1
43 THPO THPO O[C@@H]1OCCCC1
44 NOH HON NO
45 CO2Me MeO2C C(=O)OC
46 COOMe MeOOC C(=O)OC
47 SO2Me MeO2S S(=O)(=O)C
48 NMe2 Me2N N(C)C
49 CO2R RO2C C(=O)O*
50 COOR ROOC C(=O)O*
51 NHZ ZNH NC(=O)OCC1=CC=CC=C1
52 CH2OH HOCH2 CO
53 CH2NH2 H2NCH2 CN
54 Me Me C
55 OBn BnO OCC1=CC=CC=C1
56 NHAm AmNH NCCCCC
57 OAm AmO OCCCCC
58 CO2Am AmO2C C(=O)OCCCCC
59 COOAm AmOOC C(=O)OCCCCC
60 SAm AmS SCCCCC
61 NHBn BnNH NCC1=CC=CC=C1
62 CO2Bn BnO2C C(=O)OCC1=CC=CC=C1
63 SnBu3 Bu3Sn [Sn](CCCC)(CCCC)CCCC
64 NHBu BuNH NCCCC
65 OBu BuO OCCCC
66 CO2Bu BuO2C C(=O)OCCCC
67 COOBu BuOOC C(=O)OCCCC
68 SBu BuS SCCCC
69 CBr3 Br3C C(Br)(Br)Br
70 NHCbz CbzNH NC(=O)OCC1=CC=CC=C1
71 SO2Cl ClSO2 S(Cl)(=O)=O
72 COBr BrCO C(=O)Br
73 COBu BuCO C(=O)CCCC
74 COCF3 F3CCO C(=O)C(F)(F)F
75 COCl ClCO C(=O)Cl
76 COCO COCO C(=O)C=O
77 COEt EtCO C(=O)CC
78 COF FCO C(=O)F
79 COMe MeCO C(=O)C
80 CONEt2 Et2NCO C(=O)(CC)NCC
81 CONH2 H2NCO C(=O)N
82 CONHEt EtHNCO C(=O)NCC
83 CONHMe MeHNCO C(=O)NC
84 CONMe2 Me2NCO C(=O)(C)NC
85 COSH HSOC C(=O)S
86 NEt2 Et2N N(CC)CC
87 NEt3 Et3N N(CC)(CC)CC
88 NHEt EtNH NCC
89 SO2NH2 H2NSO2 S(=O)(N)=O
90 NHOH HONH ON
91 NMe2 Me2N N(C)C
92 OMs MsO CS(O)(=O)=O
93 OCN NCO N=C=O
94 SCN NCS N=C=S
95 NHAm AmHN NCCCCC
96 NHBn BuHN NCC1=CC=CC=C1
97 NHBu BuHN NCCCC
98 NHEt EtHB NCC
99 NHOH HOHN NO
100 NHPr PrHN NCCC
101 NO ON N=O
102 POEt2 EtO2P P(OCC)OCC
103 POEt3 EtO3P P(OCC)(OCC)OCC
104 POOEt2 Et2OOP P(=O)(OCC)OCC
105 PrNH HNPr CCCN
106 SEt CCS SCC
107 #Aliases from samples provided with InChI
108 CH HC [CH]
109 CH- HC- [CH-]
110 D D [2H]
111 ND2 D2N [N]([2H])[2H]
112 DS SD [S][2H]
113 CH3 H3C C
114 C2H5 C2H5 CC