Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite-1.5/data/OpenBabel/superatom.txt @ 7:bfab27640f5e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:13:59 -0400 |
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# Translations of superatom labels to SMILES. # First atom of SMILES string should be the one connected to the rest of # the molecule. # Empty lines and lines starting with # are ignored. # Originally from http://cactus.nci.nih.gov/osra/ # The left-aligned form is the one recognized in MDL alias lines; # the right-aligned form may be used in 2D depiction. # The whole list is used to look up alias names; # only the part up to a line starting with ## is used to generate aliases. # and here the largest fragments should be first; #left right SMILES color CO2Et EtO2C C(=O)OCC COOEt EtOOC C(=O)OCC OiBu iBuO OCC(C)C tBu tBu C(C)(C)C nBu nBu CCCC iPr iPr C(C)C nPr nPr CCC Et Et CC NCF3 F3CN NC(F)(F)F CF3 F3C C(F)(F)F CCl3 Cl3C C(Cl)(Cl)Cl CN NC C#N NC CN [N+]#[C-] N(OH)CH3 CH3(OH)N N(O)C NO2 O2N N(=O)=O NO ON N=O SO3H HO3S S(=O)(=O)O COOH HOOC C(=O)O blue OEt EtO OCC OAc AcO OC(=O)C NHAc AcNH NC(=O)C Ac Ac C(=O)C CHO OHC C=O NMe MeN NC SMe MeS SC OMe MeO OC COO- -OOC C(=O)[O-] ## Only entries above this line are used to *generate* aliases. Ph Ph c1ccccc1 OR RO O* OBz BzO OCc1ccccc1 THPO THPO O[C@@H]1OCCCC1 NOH HON NO CO2Me MeO2C C(=O)OC COOMe MeOOC C(=O)OC SO2Me MeO2S S(=O)(=O)C NMe2 Me2N N(C)C CO2R RO2C C(=O)O* COOR ROOC C(=O)O* NHZ ZNH NC(=O)OCC1=CC=CC=C1 CH2OH HOCH2 CO CH2NH2 H2NCH2 CN Me Me C OBn BnO OCC1=CC=CC=C1 NHAm AmNH NCCCCC OAm AmO OCCCCC CO2Am AmO2C C(=O)OCCCCC COOAm AmOOC C(=O)OCCCCC SAm AmS SCCCCC NHBn BnNH NCC1=CC=CC=C1 CO2Bn BnO2C C(=O)OCC1=CC=CC=C1 SnBu3 Bu3Sn [Sn](CCCC)(CCCC)CCCC NHBu BuNH NCCCC OBu BuO OCCCC CO2Bu BuO2C C(=O)OCCCC COOBu BuOOC C(=O)OCCCC SBu BuS SCCCC CBr3 Br3C C(Br)(Br)Br NHCbz CbzNH NC(=O)OCC1=CC=CC=C1 SO2Cl ClSO2 S(Cl)(=O)=O COBr BrCO C(=O)Br COBu BuCO C(=O)CCCC COCF3 F3CCO C(=O)C(F)(F)F COCl ClCO C(=O)Cl COCO COCO C(=O)C=O COEt EtCO C(=O)CC COF FCO C(=O)F COMe MeCO C(=O)C CONEt2 Et2NCO C(=O)(CC)NCC CONH2 H2NCO C(=O)N CONHEt EtHNCO C(=O)NCC CONHMe MeHNCO C(=O)NC CONMe2 Me2NCO C(=O)(C)NC COSH HSOC C(=O)S NEt2 Et2N N(CC)CC NEt3 Et3N N(CC)(CC)CC NHEt EtNH NCC SO2NH2 H2NSO2 S(=O)(N)=O NHOH HONH ON NMe2 Me2N N(C)C OMs MsO CS(O)(=O)=O OCN NCO N=C=O SCN NCS N=C=S NHAm AmHN NCCCCC NHBn BuHN NCC1=CC=CC=C1 NHBu BuHN NCCCC NHEt EtHB NCC NHOH HOHN NO NHPr PrHN NCCC NO ON N=O POEt2 EtO2P P(OCC)OCC POEt3 EtO3P P(OCC)(OCC)OCC POOEt2 Et2OOP P(=O)(OCC)OCC PrNH HNPr CCCN SEt CCS SCC #Aliases from samples provided with InChI CH HC [CH] CH- HC- [CH-] D D [2H] ND2 D2N [N]([2H])[2H] DS SD [S][2H] CH3 H3C C C2H5 C2H5 CC