#special flags 50.0 500.0 MOLWT STRIPSALTS yes 0 10 CHIRALITY enumerate ALLOWED_ATOMS C N O S P Cl F Br I H # normal format is (min, max, name, SMARTS) #rules 5 40 Non-Hydrogen_atoms [a,A] 2 40 carbons [#6] 0 20 N,O,S [#7,#8,#16] 0 1 Sulfonyl_halides S(=O)(=O)[Cl,Br] 0 1 Acid_halides [S,C](=[O,S])[F,Br,Cl,I] 0 1 Alkyl_halides [Br,Cl,I][CX4;CH,CH2] 0 0 Phosphenes cPc 0 0 Heptanes [CD1][CD2][CD2][CD2][CD2][CD2][CD2] 0 0 Perchlorates OCl(O)(O)(O) 0 7 Fluorines F 0 6 Cl,Br,I [Cl,Br,I] 0 0 Carbazides O=CN=[N+]=[N-] 0 0 Acid_anhydrides C(=O)OC(=O) 0 0 Peroxides OO 0 1 Iso(thio)cyanates N=C=[S,O] 0 1 Thiocyanates SC#N 0 0 Phosphoranes C=P 0 0 P/S_halides [P,S][Cl,Br,F,I] #0 0 Carbodiimides N=C=N 0 0 Cyanohydrines N#CC[OH] 0 0 Carbazides O=CN=[N+]=[N-] 0 1 Sulfate_esters COS(=O)O[C,c] 0 1 Sulfonates COS(=O)(=O)[C,c] 0 0 Pentafluorophenyl_esters C(=O)Oc1c(F)c(F)c(F)c(F)c1(F) 0 0 Paranitrophenyl_esters C(=O)Oc1ccc(N(=O)=O)cc1 0 0 HOBt_esters C(=O)Onnn 0 0 Triflates OS(=O)(=O)C(F)(F)F 0 0 Lawesson's_reagents P(=S)(S)S 0 0 Phosphoramides NP(=O)(N)N 0 0 Aromatic_azides cN=[N+]=[N-] 0 2 Quaternary_C,Cl,I,P,S [C+,Cl+,I+,P+,S+] 0 2 Beta_carbonyl_quaternary_N C(=O)C[N+,n+] 0 2 Acylhydrazides [N;R0][N;R0]C(=O) 0 0 Chloramidines [Cl]C([C&R0])=N 0 0 Isonitriles [N+]#[C-] 0 0 Triacyloximes C(=O)N(C(=O))OC(=O) 0 0 Acyl_cyanides N#CC(=O) 0 0 Sulfonyl_cyanides S(=O)(=O)C#N 0 0 Cyanophosphonates P(OCC)(OCC)(=O)C#N 0 0 Azocyanamides [N;R0]=[N;R0]C#N 0 0 Azoalkanals [N;R0]=[N;R0]CC=O 0 2 (Thio)epoxides,aziridines C1[O,S,N]C1 0 2 Benzylic_quaternary_N cC[N+] 0 2 Thioesters C[O,S;R0][C;R0](=S) 0 3 Diand_Triphosphates P(=O)([OH])OP(=O)[OH] 0 2 Aminooxy(oxo) [#7]O[#6,#16]=O 0 2 nitros N(~[OD1])~[OD1] 0 2 Imines C=[N;R0]* 0 2 Acrylonitriles N#CC=C 0 2 Propenals C=CC(=O)[!#7;!#8] 0 1 Quaternary_N [ND4+]