#AtSym ElemNo mmType HType formalCharge*12 val Desc Smiles Li 3 92 0 12 0 LITHIUM CATION [LiD0] C 6 22 5 0 4 C IN CYCLOPROPLY [CD4r3] C 6 20 5 0 4 C IN CYCLOBUTYL [CD4r4] C 6 1 5 0 4 ALKYL CARBON [CD4] C 6 30 5 0 4 C=C IN 4-RING $([CD3r4]=C) C 6 2 5 0 4 VINYLIC $([CD3]=C) C 6 41 5 0 4 C IN CO2- ANION [$([CD3]([OD1])[OD1]), $([CD3]([SD1])[SD1])] C 6 57 5 0 4 GUANIDINIUM CARBON $([CD3]([#7D3v3])([#7D3v3])=[#7D3v4&!r600&!$([#7][OD1])]) C 6 57 5 0 4 C IN +N=C-N RESONANCE $([CD3]([#7D3v3])=[#7D3v4&!r600&!$([#7][OD1])]) C 6 3 5 0 4 GUANIDINE CARBON $([CD3](=[#7D3v3])([#7D3v3])[#7D2v3]) C 6 3 5 0 4 GENERAL CARBONYL C $([CD3]=[O,N,P,S]) C 6 80 5 0 4 C IN N-C-N, IM+ ION $([cD3r500]([#7D3v3])=[#7D3v4&!r600&!$([#7][OD1])]) C 6 78 5 0 4 general 5-ring C both alp [$([cD3r500]1[oD2r500,sD2r500,nD3v3r500]aaa1);$([cD3r500]1a[oD2r500,sD2r500,nD3v3r500]aa1)] C 6 63 5 0 4 ALPHA AROM 5-RING C (fur $([cD3r500]:[oD2r500,sD2r500]) C 6 64 5 0 4 BETA AROM 5-RING C (fura $([cD3r500]:a:[oD2r500,sD2r500]) C 6 78 5 0 4 general 5-ring C (imidzol [$([cD3r500]1[nv4r500&!$(n[OD1])]aaa1),$([cr500]1a[nv4r500&!$(n[OD1])]aa1)] C 6 78 5 0 4 general 5-ring C (1,2-dia [$([cD3r500]1[cr500][cr500][nD2r500][nD2r500]1),$([cD3r500]1[cr500][nD2r500][nD2r500][cr500]1)] C 6 63 5 0 4 ALPHA AROM 5-RING C $([cD3r500]:[nD3v3r500]) C 6 64 5 0 4 BETA AROM 5-RING C $([cD3r500]1a[nD3v3r500]aa1) C 6 37 5 0 4 CARBON AS IN BENZENE, PYR [cD3]1ccccc1 C 6 78 5 0 4 GENERAL AROM 5-RING C [cD3r500] C 6 37 5 0 4 AROMATIC C [cD3] C 6 4 5 0 4 ACETYLENIC C $([#6D2]#*) C 6 4 5 0 4 ALLENIC C (also isocyanat $([#6D2](=*)=*) C 6 60 0 0 3 ISONITRILE CARBON $([CD1]#N) N 7 42 0 0 3 N TRIPLE BONDED $([ND1]#*) N 7 47 0 0 2 TERMINAL N, AZIDE $([ND1][ND2]) N 7 53 0 0 4 N TWICE DOUBLE BONDED $([ND2](=*)=*) N 7 9 27 0 3 N=C, IMINES $([ND2]=[#6,#7]) N 7 43 28 0 3 N, SULFONAMIDES (S(O)2-N= $([ND2v3]S([OD1])[OD1]) N 7 46 0 0 3 NITROSO GROUP N $([ND2](=O)[#6,#7]) N 7 48 28 0 2 DIVALENT NITROGEN REPLACI $([ND2][SD4]([OD1])([#6])[#6]) N 7 62 23 -12 2 SULFONAMIDE N- [$([ND2v2][SD4]),$([ND2v2][CD3])] N 7 61 0 0 4 ISONITRILE N $([ND2]#[#6]) N 7 61 0 12 4 diazo N (+1) $([ND2]#[#7]) N 7 38 0 0 3 AROMATIC N, PYRIDINE [nD2r600] N 7 65 0 0 3 ALPHA AROM 5-RING N (thio $([nD2r500]:[sD2]) N 7 66 0 0 3 (BETA) AROM 5-RING N (thi $([nD2r500]:a:[sD2]) N 7 65 0 0 3 ALPHA AROM 5-RING N (fura $([nD2r500]:[oD2]) N 7 66 0 0 3 (BETA) AROM 5-RING N (fur $([nD2r500]:a:[oD2]) N 7 65 0 0 3 ALPHA AROM 5-RING N [$([nD2r500]:[nD3v3])&!$([$(n:[$([nv4])&!$([#7][OD1])]),$(n:a=[$([nv4])&!$([#7][OD1])]),$(n=a:[$([nv4])&!$([#7][OD1])])])] N 7 66 0 0 3 (BETA) AROM 5-RING N [$([nD2r500]:a:[nD3v3])&!$([$(n:[$([nv4])&!$([#7][OD1])]),$(n:a=[$([nv4])&!$([#7][OD1])]),$(n=a:[$([nv4])&!$([#7][OD1])])])] N 7 76 0 -3 2 NEG N IN TETRAZOLE AN [nD2r500][nD2r500][nD2r500][nD2r500] N 7 76 0 -4 2 (NEG N IN TRIAZOLE) [nD2r500]:[nD2r500]:c:[nD2r500] N 7 76 0 -6 2 NEG N IN DIAZOLE $([nD2r500]:[nD2r500]:c:c:c) N 7 79 0 0 3 GENERAL AROM 5-RING N [nD2r500] N 7 45 0 0 4 NITRO GROUP N $([ND3](=O)O) N 7 67 23 0 4 NITROGEN IN N-OXIDE [$([ND3]([OD1])([#6])[#6]),$([ND3]([OD1])=[#6,#7])] N 7 56 36 4 34 GUANIDINIUM N; Q=1/3 [$([ND3v3][#6D3]([#7D3v3&!r600&!$([#7][OD1])])=[#7D3v4&!r600&!$([#7][OD1])]),$([ND3v4]=[#6D3]([#7D3v3&!r600&!$([#7][OD1])])[#7D3v3&!r600&!$([#7][OD1])])] N 7 55 36 6 34 N IN +N=C-N: ; Q=1/2 [$([ND3v4]=[#6D3][#7D3v3]),$([ND3v3][#6D3]=[#7D3v4&!r600&!$([#7][OD1])])] N 7 54 36 12 4 IMINIUM NITROGEN $([ND3v4]=[#6,#7]) N 7 54 36 12 4 AZONIUM NITROGEN $([ND3v4]([H])([#6])=[#7]) N 7 43 28 0 3 N, SULFONAMIDES (and phos [$([ND3]S([OD1])[OD1]),$([ND3]P([OD1])[OD1])] N 7 10 28 0 3 N-C=O, AMIDES $([ND3v3][#6]=O) N 7 43 28 0 3 N, sulfinamide # not implemented: [$([ND3]S[OD1])&!$([ND3]S([OD1])[OD1])] N 7 39 23 0 3 AROMATIC N, PYRROLE (tetr $([nD3v3r500][nD2]=[nD2][nD2]) N 7 10 28 0 3 N-C=S (DELOC LP) $([ND3][#6]=[#16]) N 7 10 28 0 3 N-N=C (DELOC LP) # not implemented??$([ND3][#7]=[#6,#7]) N 7 40 28 0 3 N-C=C (DELOC LP) [$([ND3][#6]=[#6]),$([ND3]c)] N 7 10 28 0 3 N-N=N (DELOC LP) $([ND3v3][#7D2v3]=[#7D2v3]) N 7 40 28 0 3 N-C=N (DELOC LP) $([ND3][#6]=[#7,#15]) N 7 43 28 0 3 NITROGEN ATTACHED TO CYAN $([ND3][CD2][ND1]) N 7 8 23 0 3 AMINE N [$([ND3](-A)(-A)-A),$([ND3](-A)(-A)-n)] N 7 82 0 0 4 N-OXIDE NITROGEN IN GENER $([nD3r500][OD1]) N 7 69 0 0 4 NITROGEN IN N-OXIDE $([nD3][OD1]) N 7 81 36 4 4 GUANIDINIUM N; Q=1/3 $([nD3v3][#6D3]([#7D3v3&!r600])=[#7D3v4&!r600&!$([#7][OD1])]) N 7 81 36 4 4 GUANIDINIUM N; Q=1/3 $([nD3v4]=[#6D3]([#7D3v3&!r600])[#7D3v3&!r600&!$([#7][OD1])]) N 7 81 36 6 4 N IN N-C-N, IM+ ION [$([nD3r500v4]=[cD3][#7D3v3]),$([nD3r500v3][#6D3]=[#7D3v4&!r600&!$([#7][OD1])])] N 7 81 36 12 4 POSITIVE N5B NITROGEN - F $([nD3r500v4]:a:[oD2,sD2]) N 7 58 36 12 4 N PYRIDINIUM ION [nD3r600v4] N 7 39 23 0 3 AROMATIC N, PYRROLE [nD3r500v3] N 7 68 23 0 4 NITROGEN IN N-OXIDE $([ND4][OD1]) N 7 34 36 12 4 N+, QUATERNARY N [ND4] O 8 49 50 12 3 OXONIUM (TRICOORD) O [OD3] O 8 70 31 0 2 OXYGEN IN WATER $([OD2](H)H) O 8 59 0 0 2 AROMATIC O, FURAN [oD2r500] O 8 6 24 0 2 RCO2H $([OD2](H)[#6]=O) O 8 6 21 0 2 RCO2R $([OD2]C=O) O 8 6 29 0 2 ENOL OR PHENOLIC O $([OD2][#6D3][#6D3]) O 8 6 29 0 2 OXYGEN IN -O-C=N MOIETY $([OD2]-[#6D3]=[#7]) O 8 6 33 0 2 DIVALENT O IN SULFATE $([OD2][#16]) O 8 6 24 0 2 DIVALENT O IN PHOSPHATE $([OD2][#15]) O 8 6 31 0 2 OXYGEN IN H2O $([OD2]([H])[H]) O 8 6 21 0 2 O-CSP3 $([#8D2](-*)-*) O 8 51 52 12 3 OXENIUM OXYGEN+ $([OD2]=*) O 8 7 0 0 2 O=S=C $([OD1]=[#16D2]=*) O 8 32 0 -6 12 O, CARBOXYLATE ANION $([OD1][CD3][OD1]) O 8 32 0 0 12 NITRO-GROUP OXYGEN $([OD1][ND3]([#6])[OD1]) O 8 32 0 0 12 NITRO-GROUP IN NITRATE $([OD1][ND3]([OD1])[OD2]) O 8 32 0 -4 12 NITRATE ANION OXYGEN $([OD1][ND3]([OD1])[OD1]) O 8 32 0 0 12 OXIDE ON NITROHGEN [$([OD1]$([#7D3]=,:*)),$([OD1][#7D4])] O 8 32 0 -6 12 SO4(2-) $([OD1][SD4]([OD1])([OD1])[OD1]) O 8 32 0 -4 12 SULFONATES, TERM OX ROSO3 $([OD1][SD4]([OD1])[OD1]) O 8 32 0 0 12 SULFONES, SULFONAMIDES [$([OD1][SD4][OD1,ND2]),$([OD1][SD3]([OD1,ND2])=C)] O 8 32 0 -6 12 THIOSULFINATE O (-1/2) $([OD1][SD3][OD1,SD1]) O 8 32 0 0 12 SINGLE TERM O ON TET S #$([OD1][#16]) O 8 32 0 -6 12 TERMINAL O, O2P GROUP (RO $([OD1][PD4]([OD1,SD1])([!$([OD1,SD1])])[!$([OD1,SD1])]) O 8 32 0 -8 12 TERMINAL O, O3P GROUP ROP $([OD1][PD4]([OD1])([OD1])[OD2,SD2]) O 8 32 0 -9 12 TERMINAL O, PO4(-3) $([OD1][PD4]([OD1])([OD1])[OD1]) O 8 32 0 0 12 TERMINAL O, O-P $([OD1][#15]) O 8 32 0 -3 12 TERMINAL O IN CLO4(-) $([OD1][ClD4]([OD1])([OD1])[OD1]) O 8 7 0 0 2 O=C, GENERIC $([#8D1]=[#6,#7,#16]) O 8 35 21 -12 1 RO- or HO- [OD1] F 9 11 0 0 1 FLUORINE [FD1] F 9 89 0 -12 0 FLUORIDE ANION [FD0] Na 11 93 0 12 0 SODIUM CATION [NaD0] Mg 12 99 0 24 0 DIPOSITIVE MAGNESIUM CATI [MgD0] Si 14 19 5 0 4 SILICON [SiD4] P 15 25 71 0 4 GENERAL TETRACRD P [PD4] P 15 26 71 0 3 TRICOORDINATE P [PD3] P 15 75 71 0 3 P DOUBLY BONDED TO C $([PD2]=C) S 16 18 0 0 4 SULFONAMIDE S [$([SD4]([OD1,ND2])[OD1,ND2]),$([SD3](=C)([OD1,ND2])[OD1,ND2])] S 16 17 71 0 4 SULFOXIDE S (also S(=O)[N $([SD3]([OD1,ND2])([#6,#7D3,#8D2])[#6,#7D3,#8D2]) S 16 73 0 0 3 SULFUR IN SULFINATE $([SD3]([OD1,SD1])[OD1]) S 16 44 0 0 2 S IN THIOPHENE [sD2r500] S 16 15 71 0 2 THIOL, SULFIDE $([SD2](-*)-*) S 16 74 0 0 4 SULFINYL SULFUR, C=S=O $([SD2]([CD3])[OD1]) S 16 72 0 -6 1 THIOCARBOXYLATE S $([SD1][CD3][SD1]) S 16 16 0 0 2 S DOUBLY BONDED TO C $([SD1]=[#6D3]) S 16 72 0 -6 1 TERMINAL SULFUR ON C (P,S $([SD1][#15,#6,#16][OD1]) S 16 72 0 -12 1 TERMINAL SULFUR on alken $([SD1][#6]) S 16 72 0 0 1 TERMINAL SULFUR ON P $([SD1][#15,#16]) Cl 17 12 0 0 1 CHLORINE [ClD1] Cl 17 77 0 0 4 CHLORINE IN CLO4(-) $([ClD4]([OD1])([OD1])([OD1])[OD1]) Cl 17 90 0 -12 0 CHLORIDE ANION [ClD0] K 19 94 0 12 0 POTASSIUM CATION [KD0] Ca 20 96 0 24 0 DIPOSITIVE CALCIUM CATION [CaD0] Fe 26 87 0 24 0 IRON +2 CATION [FeD0+2] Fe 26 88 0 36 0 IRON +3 CATION [FeD0+3] Cu 29 97 0 12 0 MONOPOSITIVE COPPER CATIO [CuD0+1] Cu 29 98 0 24 0 DIPOSITIVE COPPER CATION [CuD0+2] Zn 30 95 0 24 0 DIPOSITIVE ZINC CATION [ZnD0+2] Br 35 13 0 0 1 BROMINE [BrD1] Br 35 91 0 -12 0 BROMIDE ANION [BrD0] I 53 14 0 0 1 IODINE [ID1]