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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
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