# 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. # Also check spelling.txt to see that the superatom label # is correctly spelled. Me C MeO OC MeS SC MeN NC CF CF CF3 C(F)(F)F CN C#N F3CN NC(F)(F)F Ph c1ccccc1 NO N=O NO2 N(=O)=O N(OH)CH3 N(O)C SO3H S(=O)(=O)O COOH C(=O)O nBu CCCC EtO OCC OiBu OCC(C)C iPr CCC tBu C(C)(C)C Ac C(=O)C AcO OC(=O)C NHAc NC(=O)C OR O* #BzO OCc1ccccc1 BzO OC(=O)C1=CC=CC=C1 THPO O[C@@H]1OCCCC1 CHO C=O NOH NO # Added release 1.3.0 CO2Et C(=O)OCC CO2Me C(=O)OC MeO2S S(=O)(=O)C NMe2 N(C)C CO2R C(=O)O* ZNH NC(=O)OCC1=CC=CC=C1 HOCH2 CO H2NCH2 CN Et CC BnO OCC1=CC=CC=C1 AmNH NCCCCC AmO OCCCCC AmO2C C(=O)OCCCCC AmS SCCCCC BnNH NCC1=CC=CC=C1 BnO2C C(=O)OCC1=CC=CC=C1 Bu3Sn [Sn](CCCC)(CCCC)CCCC BuNH NCCCC BuO OCCCC BuO2C C(=O)OCCCC BuS SCCCC CBr3 C(Br)(Br)Br CbzNH NC(=O)OCC1=CC=CC=C1 CCl3 C(Cl)(Cl)Cl ClSO2 S(=O)(=O)Cl COBr C(=O)Br COBu C(=O)CCCC COCF3 C(=O)C(F)(F)F COCl C(=O)Cl COCO C(=O)C=O COEt C(=O)CC COF C(=O)F COMe C(=O)C OCOMe OC(=O)C CONH2 C(=O)N CONHEt C(=O)NCC CONHMe C(=O)NC COSH C(=O)S Et2N N(CC)CC Et3N N(CC)(CC)CC EtNH NCC H2NSO2 S(=O)(N)=O HONH ON Me2N N(C)C NCO N=C=O NCS N=C=S NHAm NCCCCC NHBn NCC1=CC=CC=C1 NHBu NCCCC NHEt NCC NHOH NO NHPr NCCC NO N=O POEt2 P(OCC)OCC POEt3 P(OCC)(OCC)OCC POOEt2 P(=O)(OCC)OCC PrNH CCCN SEt SCC BOC C(=O)OC(C)(C)C MsO OS(=O)(=O)C OTos OS(=O)(=O)c1ccc(C)cc1 Tos S(=O)(=O)c1ccc(C)cc1 C8H CCCCCCCC C6H CCCCCC CH2CH3 CC N(CH2CH3)2 N(CC)CC N(CH2CH2CH3)2 N(CCC)CCC C(CH3)3 C(C)(C)C COCH3 C(=O)C CH(CH3)2 C(C)C OCF3 OC(F)(F)F OCCl3 OC(Cl)(Cl)Cl OCF2H OC(F)F SO2Me S(=O)(=O)C OCH2CO2H OCC(=O)O OCH2CO2Et OCC(=O)OCC BOC2N N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C BOCHN NC(=O)OC(C)(C)C NHCbz NC(=O)OCc1ccccc1 OCH2CF3 OCC(F)(F)F NHSO2BU NS(=O)(=O)CCCC NHSO2Me NS(=O)(=O)C MeO2SO OS(=O)(=O)C NHCOOEt NC(=O)OCC NHCH3 NC H4NOOC C(=O)ON C3H7 CCC C2H5 CC NHNH2 NN OCH2CH2OH OCCO OCH2CHOHCH2OH OCC(O)CO OCH2CHOHCH2NH OCC(O)CN NHNHCOCH3 NNC(=O)C NHNHCOCF3 NNC(=O)C(F)(F)F NHCOCF3 NC(=O)C(F)(F)F CO2CysPr C(=O)ON[C@H](CS)C(=O)CCC HOH2C CO H3CHN NC H3CO2C C(=O)OC CF3CH2 CC(F)(F)F OBOC OC(=O)OC(C)(C)C Bn2N N(Cc1ccccc1)Cc1ccccc1 F5S S(F)(F)(F)(F)F PPh2 P(c1ccccc1)c1ccccc1 PPh3 P(c1ccccc1)(c1ccccc1)c1ccccc1 OCH2Ph OCc1ccccc1 CH2OMe COC PMBN NCc1ccc(OC)cc1 SO2 S(=O)=O NH3Cl NCl CF2CF3 C(F)(F)C(F)(F)F CF2CF2H C(F)(F)C(F)(F) Bn Cc1ccccc1 OCH2Ph OCc1ccccc1 COOCH2Ph C(=O)OCc1ccccc1 Ph3CO OC(c1ccccc1)(c1ccccc1)c1ccccc1 Ph3C C(c1ccccc1)(c1ccccc1)c1ccccc1 Me2NO2S S(C)(C)N(=O)=O SO3Na S(=O)(=O)(=O)[Na] OSO2Ph OS(=O)(=O)c1ccccc1 (CH2)5Br CCCCCBr OPh Oc1ccccc1 SPh Sc1ccccc1 NHPh Nc1ccccc1 CONEt2 C(=O)N(CC)CC CONMe2 C(=O)N(C)C EtO2CHN NC(=O)OCC H4NO3S S(=O)(=O)ON TMS [Si](C)(C)(C) COCOOCH2CH3 C(=O)C(=O)OCC OCH2CN OCC#N Xx [*] X [*] Y [*] Z [*] R [*] R1 [*] R2 [*] R3 [*] R4 [*] R5 [*] R6 [*] R7 [*] R8 [*] R9 [*] R10 [*] Y2 [*] D [*]