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comparison CADDSuite-1.0.1/data/OpenBabel/superatom.txt @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
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 R R *
43 OBz BzO OCc1ccccc1
44 THPO THPO O[C@@H]1OCCCC1
45 NOH HON NO
46 CO2Me MeO2C C(=O)OC
47 COOMe MeOOC C(=O)OC
48 SO2Me MeO2S S(=O)(=O)C
49 NMe2 Me2N N(C)C
50 CO2R RO2C C(=O)O*
51 COOR ROOC C(=O)O*
52 NHZ ZNH NC(=O)OCC1=CC=CC=C1
53 CH2OH HOCH2 CO
54 CH2NH2 H2NCH2 CN
55 Me Me C
56 OBn BnO OCC1=CC=CC=C1
57 NHAm AmNH NCCCCC
58 OAm AmO OCCCCC
59 CO2Am AmO2C C(=O)OCCCCC
60 COOAm AmOOC C(=O)OCCCCC
61 SAm AmS SCCCCC
62 NHBn BnNH NCC1=CC=CC=C1
63 CO2Bn BnO2C C(=O)OCC1=CC=CC=C1
64 SnBu3 Bu3Sn [Sn](CCCC)(CCCC)CCCC
65 NHBu BuNH NCCCC
66 OBu BuO OCCCC
67 CO2Bu BuO2C C(=O)OCCCC
68 COOBu BuOOC C(=O)OCCCC
69 SBu BuS SCCCC
70 CBr3 Br3C C(Br)(Br)Br
71 NHCbz CbzNH NC(=O)OCC1=CC=CC=C1
72 SO2Cl ClSO2 S(Cl)(=O)=O
73 COBr BrCO C(=O)Br
74 COBu BuCO C(=O)CCCC
75 COCF3 F3CCO C(=O)C(F)(F)F
76 COCl ClCO C(=O)Cl
77 COCO COCO C(=O)C=O
78 COEt EtCO C(=O)CC
79 COF FCO C(=O)F
80 COMe MeCO C(=O)C
81 CONEt2 Et2NCO C(=O)(CC)NCC
82 CONH2 H2NCO C(=O)N
83 CONHEt EtHNCO C(=O)NCC
84 CONHMe MeHNCO C(=O)NC
85 CONMe2 Me2NCO C(=O)(C)NC
86 COSH HSOC C(=O)S
87 NEt2 Et2N N(CC)CC
88 NEt3 Et3N N(CC)(CC)CC
89 NHEt EtNH NCC
90 SO2NH2 H2NSO2 S(=O)(N)=O
91 NHOH HONH ON
92 NMe2 Me2N N(C)C
93 OMs MsO CS(O)(=O)=O
94 OCN NCO N=C=O
95 SCN NCS N=C=S
96 NHAm AmHN NCCCCC
97 NHBn BuHN NCC1=CC=CC=C1
98 NHBu BuHN NCCCC
99 NHEt EtHB NCC
100 NHOH HOHN NO
101 NHPr PrHN NCCC
102 NO ON N=O
103 POEt2 EtO2P P(OCC)OCC
104 POEt3 EtO3P P(OCC)(OCC)OCC
105 POOEt2 Et2OOP P(=O)(OCC)OCC
106 PrNH HNPr CCCN
107 SEt CCS SCC
108 #Aliases from samples provided with InChI
109 CH HC [CH]
110 CH- HC- [CH-]
111 D D [2H]
112 ND2 D2N [N]([2H])[2H]
113 DS SD [S][2H]