# HG changeset patch
# User recetox
# Date 1647965214 0
# Node ID 72b687d21f650f90262c6c511a48b0909ff199db
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
diff -r 000000000000 -r 72b687d21f65 filter_compounds.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/filter_compounds.py Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,60 @@
+import argparse
+import re
+
+from openbabel import openbabel, pybel
+openbabel.obErrorLog.StopLogging()
+
+
+def parse_command_line():
+ parser = argparse.ArgumentParser()
+ parser.add_argument('-i', '--input', required=True, help='Input file name')
+ parser.add_argument('-o', '--output', required=True, help='Output file name')
+ parser.add_argument('-m', '--met', required=False, action='store_true', help='Remove organometallic compounds')
+ parser.add_argument('-a', '--anorg', required=False, action='store_true', help='Remove anorganic compounds')
+ return parser.parse_args()
+
+
+def filter_compounds(args, pattern):
+ print(pattern)
+ with open(args.input, "r") as infile, open(args.output, "w") as outfile:
+ for line in infile:
+ values = line.split('\t', 1)
+
+ # check if input is list of SMILES or indexed table of SMILES
+ if values[0].isnumeric():
+ mol = pybel.readstring('smi', values[1]).write('inchi').split('/')[1] if values[1].strip() else ''
+
+ # check if both organometallic and anorganic filtering passes
+ # write original line if compound is organic without metals
+ if False not in ([bool(re.search(rf'{x}', mol)) for x in pattern]):
+ outfile.write(line)
+ else:
+ outfile.write(f'{values[0]}\t{""}\n')
+ else:
+ mol = pybel.readstring('smi', values[0]).write('inchi').split('/')[1]
+ if False not in ([bool(re.search(rf'{x}', mol)) for x in pattern]):
+ outfile.write(line)
+
+
+def __main__():
+ """
+ Filter organometallics and/or anorganic compounds.
+ """
+ args = parse_command_line()
+
+ # check if user selected something to filter out, if not output file == input file
+ sel_pattern = []
+ if args.met is False and args.anorg is False:
+ print("No filtering selected - user did not specify what to filter out.")
+ sel_pattern = r'^[a-zA-Z]+$'
+ # select patterns for filtering
+ if args.met:
+ sel_pattern.append(r'^(?:C|N|O|P|F|S|I|B|Si|Se|Cl|Br|Li|Na|H|K|[0-9]|\.)+$')
+ if args.anorg:
+ sel_pattern.append(r'[C][^abd-z]')
+
+ filter_compounds(args, sel_pattern)
+
+
+if __name__ == "__main__":
+ __main__()
diff -r 000000000000 -r 72b687d21f65 filter_compounds.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/filter_compounds.xml Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,48 @@
+
+ from a library of compounds
+
+ macros.xml
+
+
+
+
+
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+
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+
diff -r 000000000000 -r 72b687d21f65 macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,42 @@
+
+ 3.1.1
+ 1
+
+
+
+
+
+
+
+
+
+ openbabel
+ python
+
+
+
+
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+
diff -r 000000000000 -r 72b687d21f65 test-data/input_all.smi
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input_all.smi Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,1000 @@
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+Cl[La](Cl)Cl
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+ClSSCl
+ClN(Cl)Cl
+O.[Mn+2].[O-]S([O-])(=O)=O
+[Fe+3].[O-]P([O-])([O-])=O
+[Na+].F[B-](F)(F)F
+NP(N)(O)=O
+O.O.Cl[Sn]Cl
+[H+].F[B-](F)(F)F
+[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O
+[O-][N+]([O-])=O
+[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+O=S(=O)=O
+O[Zr]Cl
+[Mn+2].[O-][As]([O-])(O)=O
+NBr
+[K+].[K+].[K+].[K+].[O-][Sb]([O-])(=O)O[Sb]([O-])([O-])=O
+[Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O
+[Cl-].[Cl-].[Fe+2]
+O.[Cu+2].[O-]S([O-])(=O)=O
+[NH4+].[O-]Cl(=O)(=O)=O
+[O-2].[O-2].[O-2].[Y+3].[Gd+3]
+O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]
+[Na+].[Al+3].[O-][Si]([O-])([O-])[O-]
+O=[Pb]
+[Na+].[Na+].[O-]S([O-])(=O)=O
+[Ca+2].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
+ClBr
+[F-]
+F[Si-2](F)(F)(F)(F)F
+OS(=O)(=O)Cl
+[NH4+].[O-][AsH](O)=O
+I
+[AsH3]
+[K+].[O-][As]=O
+I[Zn]I
+OI
+O=[Fe]
+O.O.[Ca+2].[O-][Cr]([O-])(=O)=O
+FS(F)(F)(F)(F)F
+[Na]S
+[Na+]
+[PbH2+2].[O-]S([O-])(=O)=O.O=[Pb].O=[Pb].O=[Pb]
+O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O
+[OH-].[AlH3].[Cl-].[O-]S([O-])(=O)=O
+O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O
+O.[Zn+2].[O-]S([O-])(=O)=O
+[Cu+].[Se-2].[Se-2].[In+3]
+Cl.NO
+[K+].F[B-](F)(F)F
+F[Ce](F)F
+[O-][N+](=O)N=O
+[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
+[Na+].[N-]=[N+]=[N-]
+[NH4+].[O-][N+]([O-])=O
+[Na+].[Al+3].[K+].[O-][Si](O)=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O
+O=[W](=O)=O
+O[Al](O)O.O[Al](O)Cl
+[Na+].[Na+].[Na+].[F-][Al+3]([F-])([F-])([F-])([F-])[F-]
+Cl[Ti]Cl
+[K+].[O-]Cl
+[Cu]O[Cu]
+[Zr]
+[K+].[K+].[O-]P([O-])O
+[Tl+].[Tl+].[O-][Se]([O-])=O
+[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O
+O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cd+2].[Cd+2]
+S1[Sb]2S[Sb]3S[Sb]1S[Sb](S2)S3
+O=[Mo]=O
+S=[Se]
+O.O.O.O.O.O.O.O.O=[Zr](Cl)Cl
+[Zn+2].[O-][Cr]([O-])(=O)=O
+O.[Fe+2].[O-]S([O-])(=O)=O
+[Mo]
+O.O.O.O.O.[Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2
+[Mn]
+[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+[O-]S([O-])(=O)=O.O=[V+2]
+[K+].[O-][Mn](=O)(=O)=O
+O.O.Cl[Cd]Cl
+[Na+].[O-][N+]([O-])=O
+[F-].[K+]
+[Rh]
+[NH4+].[NH4+].[O-]S([O-])=O
+O=[Sb](=O)O[Sb](=O)=O
+[Na+].[O-][Mn](=O)(=O)=O
+[NH4+].[O-]S(O)(=O)=O
+O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O
+[K+].[O-]P(O)(O)=O
+[O-]S([O-])(=O)=O
+NN
+[Na+].[O-]S(=O)(=O)NBr
+[Ca+2].[Ca+2].[Ca+2].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
+[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
+[K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O
+[O-][N+](=O)O[U](=O)(=O)O[N+]([O-])=O
+[Pm]
+[Cl-].[K+]
+[I-].[I-].[Hg+2]
+O
+[O-]N=O
+[Cd]
+O=[V](=O)O[V](=O)=O
+O=[Ga]O[Ga]=O
+O.O.O.O.O.O.O.[Ni+2].[O-]S([O-])(=O)=O
+O=S(=O)(Cl)Cl
+[Na+].[O-]OB=O
+[K]O[K]
+[Ca+2].[Ca+2].[O-][Al]([O-])O[Al]([O-])[O-]
+O=[Zr](Cl)Cl
+[F-].[F-].[F-].[Al+3]
+[NH4+]
+[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
+O1O[Ba]1
+O=[Hg]
+[K+].[I-]
+[Se] |^3:0|
+[Cl-].[Cl-].[Cl-].[Yb+3]
+[Cu]Br
+[Cl-].[Hg+]
+OOB=O
diff -r 000000000000 -r 72b687d21f65 test-data/input_all_table.smi
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input_all_table.smi Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,1000 @@
+1 CC1=CC(=CC=C1SC)OP(=O)(NC(C)C)OCC
+2 CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
+3 CC(C)CC(O)CC(C)C
+4 CC(C)=CCCC(C)=CCO
+5 CCC(CNC1N=C(NC2C=CC(=CC=2)C2=NC3C=C(C=CC=3O2)C(C)(C)CC)N=C(NC2C=CC(=CC=2)C2=NC3C=C(C=CC=3O2)C(C)(C)CC)N=1)CCCC
+6 CC1C=CC2=C(N=1)N(CC)C=C(C(O)=O)C2=O
+7 CC(C)NC1=NC(Cl)=NC(NC(C)C)=N1
+8 OC1C=CC(=CC=1)C(O)=O
+9 OC1=CC=CC2=CC=CC=C21
+10 OCCCl
+11 NC1C=CC(=CC=1)NC1C=CC=CC=1
+12 OCC(Cl)CCl
+13 CC1=CN=C(CC)C=N1
+14 CCOC(=O)C1C=CC(=CC=1)N1C(=O)C2=CC=C3C4=C2C(=CC=C4C(=O)N(C2C=CC(=CC=2)C(=O)OCC)C3=O)C1=O
+15 NC(CO)(CO)CO
+16 [Na+].CC1=CC(N=NC2C=CC(=CC=2)S([O-])(=O)=O)=C(N)C=C1N
+17 Cl.Cl.COC(=O)C1C(C(C(=O)OCCN2CCN(CC2)C(C2C=CC=CC=2)C2C=CC=CC=2)=C(C)NC=1C)C1C=C(C=CC=1)[N+]([O-])=O
+18 [Cu+2].[Cu+2].[Cu+2].[O-]C(=O)CC(O)(CC([O-])=O)C([O-])=O.[O-]C(=O)CC(O)(CC([O-])=O)C([O-])=O
+19 CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O
+20 CCC=CCCO
+21 [Ca+2].[O-]C(=O)C(O)C(O)C(O)C(O)CO.[O-]C(=O)C(O)C(O)C(O)C(O)CO
+22 O=C(C=CC=CC1=CC2OCOC=2C=C1)N1CCCCC1
+23 [Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
+24 COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O.CCCCCCCCCCCCCCCCCC(O)=O
+25 CC1C=CC=CC=1O
+26 CCOC(=O)C1CCC(CC1)C(=O)OCC
+27 [Na+].O=C[CH-]C=O
+28 [Ce+3].[Ce+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O
+29 [Na+].[Zr+4].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O
+30 O=C1NSC2C=CC=CC=21
+31 OC1C=CC2C=CC=CC=2C=1N=NC1C=CC=CC=1
+32 O.O.[Na+].[Na+].[Cu+2].[O-]C(=O)CN(CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
+33 CC=CC1=CC=C(C=C1)OC
+34 CC(C)(C)C(O)C(CC1=CC=C(Cl)C=C1)N1C=NC=N1
+35 CSCC(C=O)=CC1C=CC=CC=1
+36 CCCOC(=O)C1C=NC(=CC=1)C(=O)OCCC
+37 CC1(C)CC2C1CCC1(C)OC1CCC2=C
+38 OC1=CC=C(Cl)C=C1CC1C=CC=CC=1
+39 CC(C)(O)C=C
+40 ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl
+41 CC(=O)OCC=C
+42 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+43 [Ca+2].[N-2]C#N
+44 Cl.OCCNC1=CC2OCOC=2C=C1
+45 OCCOCCOCCO
+46 [Na+].[O-]C1C(OC(=O)C=1O)C(O)CO
+47 CC(C)C1CCC(C)CC1C(=O)NCC(=O)OCC
+48 NCCC1=CC=C(O)C=C1
+49 CC1=CCC(CC1=O)C(C)=C
+50 S=C1NCCN1
+51 COC(=O)OC1CCCC=CCC1
+52 CC1C=C(N)C(C)=CC=1C
+53 CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C
+54 COP(=O)(NC)OC1C=CC(=CC=1Cl)C(C)(C)C
+55 CC1=CC2C=CC=NC=2C=C1
+56 [Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3C=CC=CC=3)C=2C=C1
+57 ClC(Cl)C(Cl)(Cl)Cl
+58 OC(=O)C1C(C2CCC1O2)C(O)=O
+59 CC(CC1C=CC(=CC=1)C(C)(C)C)CN1CC(C)OC(C)C1
+60 CC(C)CCCC(C)(C)O
+61 [Na+].[Na+].[Na+].[Na+].[O-]C([O-])=O.[O-]C([O-])=O.OO.OO.OO
+62 ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl
+63 CCCCCC1=CC=CC(=O)O1
+64 [O-][N+](=O)C1=CC=C(C=NN2CC(=O)NC2=O)O1
+65 BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br
+66 [Na+].CCC([O-])=O
+67 [Cr+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1
+68 NC(=O)CCC(N)C(O)=O
+69 CC1C=C(C=C(C)C=1N(C)C)OC(=O)NC
+70 CCOC(=O)C(C)C
+71 CC(C)C1=CC=C(CC(C)C=O)C=C1
+72 CC(C)C12CC1C(C)C(=O)C2
+73 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+74 CCCC(=O)OCCC(C)C
+75 [Cl-].COC1=CC(N=NC2=CC(=CC=C2)[N+](C)(C)C)=C(C=C1N)OC
+76 CN1CCCC1=O
+77 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+78 [Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+79 ClC1C=CC=CC=1C1N=NC(=NN=1)C1C=CC=CC=1Cl
+80 CCC1C=CC=C(O)C=1
+81 CC(NC)C(O)C1C=CC=CC=1.CC(NC)C(O)C1C=CC=CC=1.OS(O)(=O)=O
+82 CC(=O)OC1CCCCC1C(C)(C)C
+83 [Na+].[Na+].CC1C=C(N=NC2=C(O)C=CC3C=C(C=CC=32)S([O-])(=O)=O)C(=CC=1S([O-])(=O)=O)OC
+84 COC(=O)OCC
+85 CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)C1C=CC=CC=1
+86 COC1C=CC(=CC=1N)NCCO
+87 CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCO
+88 NCCO.[O-][N+](=O)C1=CC(Cl)=C(C=C1)NC(=O)C1C=C(Cl)C=CC=1O
+89 CC=CC1=CC=C(C=C1)OC
+90 CCSC(=O)N1CCCCCC1
+91 CC(C)CCCC(C)CC#N
+92 NC1C=CC(=CC=1)N=NC1C=CC(=CC=1)N(CCO)CCO
+93 CC1CC2C(C(=O)O1)=C(O)C(=CC=2Cl)C(=O)NC(CC1C=CC=CC=1)C(O)=O
+94 CC(CO)C1C=CC=CC=1
+95 CN(C)C(=O)NC1=CC(=CC=C1)C(F)(F)F
+96 CC(C)N(C(=O)CCl)C1C=CC=CC=1
+97 Cl.NC1C=CC(=CC=1[N+]([O-])=O)N(CCO)CCO
+98 CCSC(=O)N(CC(C)C)CC(C)C
+99 O.[Zn+2].[O-]C([O-])=O
+100 OCC(=O)CO
+101 [Al+3].CC[O-].CC[O-].CC[O-]
+102 [Al+3].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O
+103 [Cu+2].NCCN.NCCN
+104 CC(N)=O
+105 CNCC(O)C(O)C(O)C(O)CO.O[Sb](=O)=O
+106 CC(C)(C)C1=CC(CCC(=O)NNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
+107 Cl.NC(CCC(O)=O)C(O)=O
+108 CO
+109 CC(Cl)CCl
+110 CCCCCCCCOC(C)=O
+111 CC(COC(=O)C1C=CC=CC=1)OC(=O)C1C=CC=CC=1
+112 CC(=CC1C(C)=CCCC1(C)C)C(C)=O
+113 CCNC1=CC(=CC(Cl)=C1O)[N+]([O-])=O
+114 COC(=O)NS(=O)(=O)C1C=CC(N)=CC=1
+115 O.O.O.O.O.[Ca+2].CC(O)C([O-])=O.CC(O)C([O-])=O
+116 CC=C(C)C1CCC(C)(C)O1
+117 N#CC1=CC(Br)=C(O)C(Br)=C1
+118 C=C(Cl)Cl
+119 CCCC1=CC2OCOC=2C=C1
+120 CCCCCC(C=O)=CC1C=CC=CC=1
+121 CC(=O)OC(C)(C)C
+122 COC(=O)NC1NC2C=CC=CC=2N=1
+123 CC1(C=C)OC(=O)N(C2C=C(Cl)C=C(Cl)C=2)C1=O
+124 CN1C2N=CN(C)C=2C(=O)NC1=O
+125 CCOC(=O)C(C)C=C=C
+126 CC1=CC(=CC=C1N=NC1C=CC(=CC=1)[N+]([O-])=O)N(CCO)CCO
+127 COP(=S)(OC)SCN1N=NC2C=CC=CC=2C1=O
+128 NC1C(Cl)=C(N=C(Cl)C=1Cl)C(O)=O
+129 CC1C=CC=C(CC)C=1N(C(C)COC)C(=O)CCl
+130 CC1C2=CC=CC=C2OC=1C(C)=O
+131 CC1C=NC=CC=1
+132 COP(=O)(OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl)OC
+133 CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C
+134 OC1C=CC=CC=1
+135 CCCCCC(=O)OCC=C
+136 [Ca+2].O=S1(=O)[N-]C(=O)C2=CC=CC=C12.O=S1(=O)[N-]C(=O)C2=CC=CC=C12
+137 C=CC1(CC=CCC1)C=O
+138 CN1C=C(C(=O)C(=C1)C1C=CC=CC=1)C1=CC(=CC=C1)C(F)(F)F
+139 OC1=CC(O)=C(Cl)C=C1
+140 O.O.O.[Ce+3].[Ce+3].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O
+141 CC(=O)C(C)C(=C)C(C)C(C)(C)C
+142 C=CCCCCCCCCC(O)=O
+143 OC(C(=O)C1C=CC=CC=1)C1C=CC=CC=1
+144 CC1C(C)(C)C2CCC3CC(C)(C)OC3C2C1(C)C
+145 CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC
+146 ClC(Br)Br
+147 CC(C)O
+148 CCCCCCCCCCCCCC(=O)OC
+149 ClCCl
+150 C=C(C1CCCCC1)C(=O)CCC=C
+151 [Cu+2].[Cu+2].[Cu+2].[Cu+2].CC([O-])=O.CC([O-])=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O
+152 [K+].[K+].[K+].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N
+153 CC1(C)C(=O)N(CO)C(=O)N1CO
+154 CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O
+155 C1=CC=CC=N1
+156 OC(CO)CO
+157 Cl.Cl.NC1=CC(CC2C=C(N)C=CC=2O)=C(O)C=C1
+158 CCOC(=O)C(CC(=O)OCC)SP(=O)(OC)OC
+159 CC1CC(=O)CCCCCCCCCCCC1
+160 O=CC1=CC=CO1
+161 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
+162 CNC(=O)ON=CC(C)(C)SC
+163 NC1=CC(=C(N)C=C1)[N+]([O-])=O
+164 [Na+].[O-]S(=O)(=O)NC1CCCCC1
+165 CC(=O)CCC1C=CC=CC=1
+166 CCP(=S)(OCC)SC1C=CC=CC=1
+167 COC1C=CC(CC=C)=CC=1OC
+168 COCN(C(=O)CCl)C1C(CC)=CC=CC=1CC
+169 C1=C(C=CC2C=CC=CC=21)NC1C=CC=CC=1
+170 [Fe+2].[O-]C(=O)C(O)C(O)C(O)C(O)C(O)CO.[O-]C(=O)C(O)C(O)C(O)C(O)C(O)CO
+171 OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC(OC2CO)C1O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
+172 [Ca+2].[O-]C(=O)C1C=CC=CC=1.[O-]C(=O)C1C=CC=CC=1
+173 [Na+].[O-]C(=O)CF
+174 CCCCOC(C)=O
+175 CCOC(=O)C1C=CC=CC=1C(=O)OCC
+176 OC1C=CC(Cl)=CC=1Cl
+177 C1COCCN1
+178 SC1=CC2C=CC=CC=2C=C1
+179 [Na+].[Na+].NC1C=C(C=C2C=C(C(N=NC3C=CC=CC=3)=C(O)C2=1)S([O-])(=O)=O)S([O-])(=O)=O
+180 CCC12CC3CC1C2C3OC
+181 CCCC1=CC=C(C=C1)OC
+182 CC(Cl)(Cl)Cl
+183 CC(C)OC(=O)C(O)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1
+184 ClCCCl
+185 CC(O)=O
+186 CC(C)(Cl)OC(C)(C)Cl
+187 O=C(OC(COC(=O)C1C=CC=CC=1)COC(=O)C1C=CC=CC=1)C1C=CC=CC=1
+188 CCN(CC)C(=S)SSC(=S)N(CC)CC
+189 C=CC(N)=O
+190 CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC
+191 CC(C)(CC)C1CCC(CC1)OCC
+192 CCOC(=O)CC1(C)OCCO1
+193 CC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O
+194 CCCCCCC(C=O)=CC1C=CC=CC=1
+195 Cl.CC1N=CC(CO)=C(CO)C=1O
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+197 CC(C)C1CCC(C)CC1=O
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+498 CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C
+499 OC(=O)C1CCC(CC1)C(O)=O
+500 [O-][N+](=O)C1C=CC=CC=1
+501 CCCCCCCCCCCCCCC(C)C1C=C(C)C=C(C)C=1O
+502 OCC1C=CC(Cl)=CC=1Cl
+503 CC1C=C(C=CC=1SC)OP(=S)(OC)OC
+504 [Hg+2].CC([O-])=O.CC([O-])=O
+505 COP(N)(=O)SC
+506 CC1C(=C(O)C=C2C=1C(=O)C1C(C2=O)=C(O)C(O)=C(C2OC(CO)C(O)C(O)C2O)C=1O)C(O)=O
+507 [Cl-].C[N+]1(C)CCCCC1
+508 O.O.O.CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O
+509 CC(CO)CCCC1C=CC=CC=1
+510 COC(CC1C=CC=CC=1)OC
+511 CCCCC(CO)CC
+512 NCCCCCCCCCCC(O)=O
+513 COC(=O)C(CC1C=CC=CC=1)NC(=O)C(N)CC(O)=O
+514 CCCCCCCCCCCCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C
+515 CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC
+516 CCCCSP(=O)(SCCCC)SCCCC
+517 [Tl+].[Tl+].[O-]C([O-])=O
+518 NC1=CC=CC=C1C(O)=O
+519 [Na+].[O-]C(=O)C1C=CC=CC=1
+520 O=C1CCC2=CC=CC=C2O1
+521 CC1OC(OC2C(OC(CO)C(O)C2O)OC2=CC(O)=C(C(=O)CCC3C=CC(OC)=C(O)C=3)C(O)=C2)C(O)C(O)C1O
+522 CC(CCC=C(C)C)C=O
+523 [Na+].[Na+].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O
+524 O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
+525 CCCCCCCCCCCCCCCCO
+526 CC1(C)C2CCC1(C)C(=O)C2=CC1C=CC(=CC=1)[N+](C)(C)C.COS([O-])(=O)=O
+527 CC(O)(P(O)(O)=O)P(O)(O)=O
+528 CC(O)CN(CC(C)O)CC(C)O
+529 CC(CCCC(C)(C)O)C=C
+530 NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N
+531 COP(=O)(NC(C)=O)SC
+532 CCOC(=O)COC(=O)C1C=CC=CC=1C(=O)OCC
+533 NC1=CC(N)=CC=C1
+534 OCCOC1C=CC=CC=1
+535 CC1C=CC(=CC=1C)C1OCC2OC(OC(C2O1)C(O)CO)C1=CC(C)=C(C)C=C1
+536 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
+537 Cl.Cl.NCCNCCNCCN
+538 OC1C=CC=C2C=1C=CC=C2O
+539 C1=CC=CC=C1OC1C=CC=CC=1
+540 [Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+541 CC1CCC(CC=1)C(C)=C
+542 OC1C=CC=CC=1C1C=CC=CC=1
+543 OCCC1C=CC=CC=1
+544 OCCN(CCO)CCO
+545 COC1=CC(CC=C)=CC=C1O
+546 CC1=C(C(=O)C2C=CC(=CC=2)OC)C2C=CC=CC=2N1CCN1CCOCC1
+547 CC1=CCC(C(=C)CC(C)CO)C1(C)C
+548 OC1C=C(C=CC=1O)C(O)=O
+549 ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl
+550 CCCCCCCCC=CCCCCCCCC(O)=O
+551 [Fe+2].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+]
+552 CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
+553 NC1C=C(C=CC=1O)[N+]([O-])=O
+554 OCC(O)C(O)C(O)C=O
+555 [Cu+2].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O
+556 CC1=CC(O)=CC=C1
+557 CCCCCCCCC=CCCCCCCCCN
+558 CC(CC#N)CCC=C(C)C
+559 S=C1NC2C=CC=CC=2S1
+560 C1=CC=CC=C1[Ge](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
+561 CC(C)[Mg]Cl
+562 CC(=O)O[Sn](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
+563 CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC
+564 CCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
+565 CC(=O)[CH-]C(C)=[O+][Al]([O+]=C(C)[CH-]C(C)=O)[O+]=C(C)[CH-]C(C)=O
+566 CCCCC(COC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCC(CCCC)CC)CC
+567 CCCC[Mg]C(C)CC
+568 NC(=O)NC1C=CC(=CC=1)[As](O)(O)=O
+569 C[Hg]NC(=N)NC#N
+570 Br[Hg]C1C=CC=CC=1
+571 CC1C=C(C)C=C(C)C=1[Sn](C)(C)C
+572 C[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC
+573 OC(CO)C(O)C(O)C(O)C(=O)O[Fe]OC(=O)C(O)C(O)C(O)C(O)CO
+574 CCCCCCCCCCCCCCCCCC[Pb]O[Pb]O[Pb]CCCCCCCCCCCCCCCCCC
+575 CCCCCCCCC=CCCCCCCCC(=O)O[Hg]C1C=CC=CC=1
+576 C=C[Sn](C=C)(C=C)C=C
+577 CO[Sn](CCCC)(CCCC)OC
+578 C[Hg]C#N
+579 CCCO[Ti](OCCC)(OCCC)OCCC
+580 C[Al](C)Cl
+581 O=C(O[Bi]=O)O[Bi]=O
+582 CCCC[Sn](O)(O)Cl
+583 CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
+584 [C]#[W]
+585 COC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OC
+586 CC[Zn]CC
+587 COCCOCCOCC1=C[N+]2O[Zn-2]3(O[N+]4=CC(COCCOCCOC)=CC=C4S3)SC=2C=C1
+588 NC(=O)NC1N=C(NC1=O)O[Al](O)O
+589 CC1(C)C(CCC(N)=O)C2N=C1C=C1N=C(C(C)=C3C(CCC(N)=O)C(C)(CC(N)=O)C(C)(C4N=C(C=2C)C(C)(CCC(=O)NCC(C)OP(O)(=O)OC2C(CO)OC(C2O)N2C=NC5C=C(C)C(C)=CC2=5)C4CC(N)=O)N3[Co]OC(C)=O)C(C)(CC(N)=O)C1CCC(N)=O
+590 CC(C)(C[Sn](CC(C)(C)C1C=CC=CC=1)(CC(C)(C)C1C=CC=CC=1)O[Sn](CC(C)(C)C1C=CC=CC=1)(CC(C)(C)C1C=CC=CC=1)CC(C)(C)C1C=CC=CC=1)C1C=CC=CC=1
+591 C[SnH](C)C
+592 C1=CC=CC2=[S][Cu+2]3([O-]N4C=CC=CC4=[S]3)[O-]N21
+593 C1=CC=CC=C1[Te][Te]C1C=CC=CC=1
+594 CCCC[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC
+595 C[As](C)(C)=O
+596 CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC
+597 C[Sn](C)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC
+598 CCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
+599 C[Hg]C
+600 Cl[Sn](Cl)(Cl)C1C=CC=CC=1
+601 CC[Sn](CC)(CC)CC
+602 CCC(COCC=C)(COCC=C)CO[Zr](OCC(COCC=C)(COCC=C)CC)(OCC(COCC=C)(COCC=C)CC)OCC(COCC=C)(COCC=C)CC
+603 N#C[Au-]C#N
+604 Cl[Sn](Cl)(C1C=CC=CC=1)C1C=CC=CC=1
+605 CC(=O)O[Zr](=O)OC(C)=O
+606 C[Pb](CC)(CC)CC
+607 C=C[Sn](Cl)(C=C)C=C
+608 CC(=O)[CH-]C(C)=[O+][Fe]([O+]=C(C)[CH-]C(C)=O)[O+]=C(C)[CH-]C(C)=O
+609 CC(=CC(=O)OCC)O[Al](OC(C)C)OC(C)C
+610 CCCCCCCC[Sn](Cl)(CCCCCCCC)CCCCCCCC
+611 CC(C)O[Ti]12OCCN(CCO1)CCO2
+612 CC[Al-]1(Cl)[Cl+][Al-](CC)(CC)[Cl+]1
+613 COC(C[Hg]O)CNC(=O)C1=CC=CC=C1OCC(O)=O
+614 CC1(C)C(CCC(N)=O)C2N=C1C=C1N=C(C(C)=C3C(CCC(N)=O)C(C)(CC(N)=O)C(C)(C4N=C(C=2C)C(C)(CCC(=O)NCC(C)OP([O-])(=O)OC2C(CO)OC(C2O)N2C=NC5C=C(C)C(C)=CC2=5)C4CC(N)=O)N3[Co+]C#N)C(C)(CC(N)=O)C1CCC(N)=O
+615 CC(=O)NC1C=C(C=CC=1O)[As](O)(O)=O
+616 CC1=C2C=C3N=C(C=C4C(CCC(O)=O)=C(C)C5=CC6=NC(=CC(=C1CCC(O)=O)N2[Fe]N45)C(CCC(O)=O)=C6C)C(C)=C3CCC(O)=O
+617 C[Hg+]
+618 CCCC[Sn](CCCC)(OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
+619 CCCCCCCCCCCCCCCCCC1O[Cr](Cl)(Cl)O[Cr](Cl)(Cl)[O+]=1
+620 CC(C)CCCCCOC(=O)CS[Sn](CCCCCCCC)(CCCCCCCC)SCC(=O)OCCCCCC(C)C
+621 C[As](O)(O)=O
+622 C[As+](C)(C)CC([O-])=O
+623 Br[Mg]C1C=CC=CC=1
+624 O=C1O[Pt]2(NC3CCCCC3N2)OC1=O
+625 CCCCCCCCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCC
+626 O[Hg]C1C=CC=CC=1
+627 CCCCCCCC[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC
+628 COCC[Hg]OC(C)=O
+629 CCCN(CCOC1C(Cl)=CC(Cl)=CC=1Cl)C(=[O][Mn+2]([Cl-])([Cl-])[O]=C(N1C=NC=C1)N(CCC)CCOC1C(Cl)=CC(Cl)=CC=1Cl)N1C=NC=C1
+630 C[Sn](C)(F)F
+631 CC[Al](Cl)CC
+632 C[PbH](C)C
+633 C[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
+634 C[Sn](C)(SCCCCCCCCCCCC)SCCCCCCCCCCCC
+635 CC(=O)[CH-]C(C)=[O+][Cr]([O+]=C(C)[CH-]C(C)=O)[O+]=C(C)[CH-]C(C)=O
+636 CCCC[Sn](OC(=O)C(CCCCC)CC)(OC(=O)C(CCCCC)CC)OC(=O)C(CCCCC)CC
+637 CCCCC(COC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCC(CCCC)CC)CC
+638 CCCCCCCCCCCCCCCCCC(=O)O[Al](O)OC(=O)CCCCCCCCCCCCCCCCC
+639 C[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
+640 C[Pb](C)(CC)CC
+641 CC[Pb](C)(C)C
+642 CC(C)C[AlH]CC(C)C
+643 OS(=O)(=O)C1=CC2C=CC(=O)C(=NO[Fe](ON=C3C4C=CC(=CC=4C=CC3=O)S(O)(=O)=O)ON=C3C4C=CC(=CC=4C=CC3=O)S(O)(=O)=O)C=2C=C1
+644 OCC1OC(S[Au])C(O)C(O)C1O
+645 Cl[Mg]C1C=CC=CC=1
+646 CCCCCCCC[Sn](=O)CCCCCCCC
+647 CCCC[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)CCCC
+648 CC(=O)O[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)OC(C)=O
+649 CCCC[Sn](F)(F)CCCC
+650 CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC
+651 CCCCCC[Al](CCCCCC)CCCCCC
+652 CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC
+653 CC(=O)[O-][Hg+2]([OH+]CC[NH-])[C-]1C=CC=CC=1
+654 CCCC[Sn](CCCC)(SCCCCCCCCCCCC)SCCCCCCCCCCCC
+655 NCC(=O)O[Al](O)O
+656 C1=CC=CC2=C1OC1C=CC=CC=1[As]2O[As]1C2C=CC=CC=2OC2C=CC=CC1=2
+657 CC[Pb](Cl)(CC)CC
+658 CC[Ge](Cl)(CC)CC
+659 CCCCCCCC[Sn](Cl)(Cl)Cl
+660 CCC[As](O)(O)=O
+661 C[Sn](C)(C)C
+662 CCCCCCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC
+663 C[Hg]
+664 CC1C(C=C)=C2C=C3N=C(C=C4C(C)=C(CCC(O)=O)C5=CC6=NC(=CC=1N2[Fe](Cl)N54)C(C)=C6CCC(O)=O)C(C=C)=C3C
+665 CC(C)(C)CCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
+666 [NH4+].CC(=O)O[Hg][C-]1C=CC=CC=1
+667 [Ca+2].C[As]([O-])(O)=O.C[As]([O-])(O)=O
+668 [Na+].[Na+].O=C1C[N]23CC(=O)[O-][Ca+2]452([O-]1)[O-]C(=O)C[N]4(CC(=O)[O-]5)CC3
+669 O.O.O.O.O=C1O[Mg]2(OC(=O)C3=CC=CC=C3O2)OC2=CC=CC=C12
+670 [Ca+2].C[As]([O-])([O-])=O
+671 [Na+].[Na+].C[As]([O-])([O-])=O
+672 [H+].CC(C)(C)C1=CC(=CC2=C1O[Fe-]1(OC(=O)C3C=C(C=C(C=3O1)C(C)(C)C)C(C)(C)C)OC2=O)C(C)(C)C
+673 [Na+].[Na+].[Na+].[O-][N+](=O)C1C=CCC2=C1C(=CC1O[Cr-3]3(OC4C=CC5CC=CCC=5C=4N=NC2=1)OC1C=CC2CC=CCC=2C=1N=NC1=C(C=C(C2C(C=CCC1=2)[N+]([O-])=O)S(O)(=O)=O)O3)S(O)(=O)=O
+674 N.CC(=O)O[Hg]C1C=CC=CC=1
+675 [Cl-].[Cl-].C1C=CC=C1[Ti+2]C1CC=CC=1
+676 CC(=O)O[Pb]OC(C)=O.O[Pb]O.O[Pb]O
+677 O[Al](O)OS(=O)(=O)OC1C(OS(=O)(=O)O[Al](O)O)C(COS(=O)(=O)O[Al](O)O)(OC2OC(COS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C2OS(=O)(=O)O[Al](O)O)OC1COS(=O)(=O)O[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O
+678 O.[Na+].[Na+].[O-]C(=O)C(CC([O-])=O)S[Au]
+679 O.O.O.O.O.O.[Na+].[Na+].C[As]([O-])([O-])=O
+680 O.O.O.[Na+].[Na+].C[As]([O-])(O)=O.C[As]([O-])(O)=O
+681 C[Al](C)Cl.C[Al](Cl)Cl
+682 CN1SC(Cl)=CC1=O.CN1SC=CC1=O
+683 [Na+].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O
+684 O.[Zr+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+685 Cl[Sm](Cl)Cl
+686 [O-][O+]=O
+687 [O-2].[O-2].[O-2].[Cr+3].[Cr+3]
+688 O.O.O.O.O.O.O.[Mg+2].[O-]S([O-])(=O)=O
+689 [Na+].[O-]P(=O)=O
+690 [Cl-].[Cl-].[Cd+2]
+691 [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O
+692 FN(F)F
+693 O=[Sb]O[Sb]=O
+694 O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O
+695 [Fe+2].[O-]S([O-])(=O)=O
+696 ClNBr
+697 [Na+].[O-]N=O
+698 O.O.[Na+].[O-]B=O
+699 [AlH3].[Mo].[Mo].[Mo]
+700 [K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])([O-])=O
+701 [K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
+702 OS(O)(=O)=O
+703 [Mg+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
+704 N
+705 O=[Sm]O[Sm]=O
+706 O=[Mg].O=[Fe]O[Fe]=O
+707 O=[Os](=O)(=O)=O
+708 O.O.O.O.O.O.O=[Zr](Cl)Cl
+709 [Na+].[O-]Cl=O
+710 [Ca+2].[Ca+2].[O-][Si]([O-])([O-])[O-].O=[Ca]
+711 [Li+].[O-]Cl
+712 [K+].[O-][Al]=O
+713 [Na+].[Na+].[O-]B=O.[O-]B=O
+714 [137CsH]
+715 FI(F)(F)(F)F
+716 O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O
+717 [K+].[Br-]
+718 [K+].[O-][Si](O)=O
+719 OCl
+720 [Ca+2].[O-][Cr]([O-])(=O)=O
+721 O=O
+722 O=[Cu]
+723 [K]I.II
+724 O.[Na+].[Na+].[O-]P([O-])(O)=O
+725 Cl[Hg][Hg]Cl
+726 [Ca+2].[Ca+2].[Ca+2].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O
+727 [Li+].[OH-].O
+728 [OH-].[K+].[Zn+2].[Zn+2].[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O
+729 [Pb] |^3:0|
+730 FF
+731 [Ni]
+732 [PbH2+2].[PbH2+2].[O-]S([O-])(=O)=O.[O-][Cr]([O-])(=O)=O
+733 O[Al](O)O
+734 S=[As][As]=S
+735 S=[Se]=S
+736 S=[Hg]
+737 O[As](O)(=O)O[As](O)(O)=O
+738 O=[Ag]
+739 [Na+].[O-]B=O
+740 O[As](O)(O)=O
+741 O1[Ag]O[Ag]1
+742 [NH4+].[O-]P(O)=O
+743 [K+].[O-]S(=O)(=O)OO
+744 [NH4+].[F-].F
+745 [Ag+].[O-][N+]([O-])=O
+746 [InH3]
+747 [K+].[K+].[K+].[O-]P([O-])([O-])=O
+748 O.O.O.O.O.O.[La+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
+749 O.[O-][V+3].[O-]S([O-])(=O)=O
+750 O1O[Ca]1
+751 O=[Ca]
+752 Cl[Pb]Cl
+753 [Cr]
+754 O.O.O.O.O.O.Cl[La](Cl)Cl
+755 [Na+].[O-][Se](O)(=O)=O
+756 [NH4+].[NH4+].[NH4+].[O-]P([O-])([O-])=O
+757 [Zn+2].[O-][Si]([O-])=O
+758 [Sr+2]
+759 [NH4+].[Cl-]
+760 [NH4+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+761 O.O.O.O.O.O.O.[Na+].[Na+].[O-][As]([O-])(O)=O
+762 [Na+].[O-][As]=O
+763 OCl(=O)=O
+764 [NH4+].[NH4+].[O-]S(=O)(=O)[S-]
+765 Cl[Ga](Cl)Cl
+766 [Na+].[Na+].[O-]B(OB([O-])OB=O)OB=O
+767 [NH4+].[O-]P(O)(O)=O
+768 F
+769 ClP(Cl)Cl
+770 [NH4+].[F-]
+771 S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3
+772 [V]
+773 [K+].[K+].[O-]S(=O)S([O-])(=O)=O
+774 [Na+].[Na+].[O-]S(=O)(=O)OOS([O-])(=O)=O
+775 O.O.O.O.O.[Cu+2].[O-]S([O-])(=O)=O
+776 [Cl-].[Cl-].[Hg+2]
+777 [B]
+778 [Zn+2].[O-]S([O-])(=O)=O
+779 O.[Na+].[O-]P(O)(O)=O
+780 [O-][N+](=O)[Sm]([N+]([O-])=O)[N+]([O-])=O
+781 O.Cl[Ce](Cl)Cl
+782 BrNBr
+783 [Ba+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
+784 [Na+].[Na+].[O-]S([O-])=O
+785 [PbH2+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
+786 S
+787 [K+].[K+].[K+].[O-]B([O-])[O-]
+788 [Cu+2].F[Si-2](F)(F)(F)(F)F
+789 O.[Mg+2].[O-]S([O-])(=O)=O
+790 [Na+].[Zr+4].[Ag+].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
+791 [NH4+].[NH4+].[O-]S([O-])(=O)=O
+792 [AlH3].[AlH3].[Er]
+793 O.O.O.O.O.O.O.[Zn+2].[O-]S([O-])(=O)=O
+794 [K+].[O-]P=O
+795 OP(O)=O
+796 [Na+].[Na+].[O-][As]([O-])(O)=O
+797 I[Au]
+798 O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+799 O.O.O=[Si](O[Si](=O)O[Al]=O)O[Al]=O
+800 [PbH2+2].[O-]P([O-])=O.O=[Pb].O=[Pb]
+801 [NH4+].O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+802 [Na+].[Al+3].[Al+3].[Al+3].[O-]P([O-])(O)=O.[O-]P([O-])(O)=O.[O-]P(O)(O)=O.[O-]P(O)(O)=O.[O-]P(O)(O)=O.[O-]P(O)(O)=O.[O-]P(O)(O)=O.[O-]P(O)(O)=O
+803 O[Cr](O)(=O)=O
+804 O.O.O.O.O.O.[Co+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
+805 O=[Mg]
+806 BrBr
+807 [O-][N+](O)=O
+808 [Na+].[O-]S(O)=O
+809 F[Co](F)F
+810 O.[Cl-].[Cl-].[Mn+2]
+811 [Pb+4].[O-][Si]([O-])=O.[O-][Cr]([O-])(=O)=O
+812 [Ni+2].[O-]S([O-])(=O)=O
+813 [Fe+2]
+814 [OH-].[Na+]
+815 [NH4+].[NH4+].[O-]B1OB2OB([O-])OB(O1)O2
+816 [Al+3].[K+].[O-][Si]([O-])=O.[O-][Si]([O-])=O
+817 O.O.O.[Cu+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
+818 [OH-].[OH-].[Ca+2]
+819 O.O.O.O.O.[Na+].[Na+].[O-]S([O-])(=O)=S
+820 O.O.O.O.[Na+].[O-][B](=O)=O
+821 [Na+].[Na+].[O-]P([O-])(O)=O
+822 [Na+].[O-]S(O)(=O)=O
+823 O.O.[Ca+2].[O-]S([O-])(=O)=O
+824 [Na]SS[Na]
+825 O=[Cr]O[Cr]=O
+826 [Br-]
+827 ClP(Cl)(Cl)(Cl)Cl
+828 [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]Cl.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
+829 [AlH3].[Ni]
+830 Cl[Au]
+831 [Cl-]
+832 [OH-].[OH-].[Fe+2].[Cu+2].[O-]S([O-])(=O)=O
+833 N#N
+834 O.O.O.O.[K+].[K+].[O-]B([O-])OB1OB(OB=O)O1
+835 [Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O.OO.OO.OO
+836 O=[Pb]=O
+837 [Mn+2].[O-]P=O.[O-]P=O
+838 O=[Ni]
+839 [Na+].[Na+].[O-][W]([O-])(=O)=O
+840 [Cl-].[Cl-].[Sr+2]
+841 O.O.O.O.O.O.[Ni+2].[O-]S([O-])(=O)=O
+842 O[AsH](O)=O
+843 [Br-].BrBr
+844 [Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O
+845 [Ba+2].[O-]B=O.[O-]B=O
+846 [AlH3].[AlH3].[AlH3].[Ti]
+847 [Na+].[Cl-]
+848 [NH4+].[O-]S(O)=O
+849 [S] |^3:0|
+850 [Cu+2].[O-][AsH]([O-])=O
+851 O=[Mn]
+852 O.O.[Na+].[Na+].[O-]P([O-])(O)=O
+853 [K+].[O-][As](O)(O)=O
+854 [OH-].[OH-].[Zn+2]
+855 [Na+].[O-][Si](O)=O
+856 [Cl-].[Cs+]
+857 [Hg+].[O-][N+]([O-])=O
+858 O=Cl[O] |^1:2|
+859 NN.OS(O)(=O)=O
+860 I[Ca]I
+861 O=[Bi]O[Bi]=O
+862 O=[Tl]O[Tl]=O
+863 Cl[Te](Cl)(Cl)Cl
+864 [PbH2+2].[O-]S([O-])(=O)=O.O=[Pb]
+865 O1O[Zn]1
+866 O.O.O.O.O.O.Cl[Dy](Cl)Cl
+867 [Mg+2].[Mg+2].[Mg+2].[P-3].[P-3]
+868 OS(=O)(=O)F
+869 II
+870 [Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
+871 S=[As](=S)S[As](=S)=S
+872 [NH4+].NS([O-])(=O)=O
+873 [PbH2+2].[O-][As]([O-])(O)=O
+874 [Hg]
+875 O[Fe]=O
+876 [Mn+2].[O-]S([O-])(=O)=O
+877 OCl(=O)(=O)=O
+878 [Na+].[O-][V](=O)=O
+879 Cl[La](Cl)Cl
+880 O.O.O.O.O.O.[Zn+2].[O-]S([O-])(=O)=O
+881 ClSSCl
+882 ClN(Cl)Cl
+883 O.[Mn+2].[O-]S([O-])(=O)=O
+884 [Fe+3].[O-]P([O-])([O-])=O
+885 [Na+].F[B-](F)(F)F
+886 NP(N)(O)=O
+887 O.O.Cl[Sn]Cl
+888 [H+].F[B-](F)(F)F
+889 [Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O
+890 [O-][N+]([O-])=O
+891 [Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+892 O=S(=O)=O
+893 O[Zr]Cl
+894 [Mn+2].[O-][As]([O-])(O)=O
+895 NBr
+896 [K+].[K+].[K+].[K+].[O-][Sb]([O-])(=O)O[Sb]([O-])([O-])=O
+897 [Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O
+898 [Cl-].[Cl-].[Fe+2]
+899 O.[Cu+2].[O-]S([O-])(=O)=O
+900 [NH4+].[O-]Cl(=O)(=O)=O
+901 [O-2].[O-2].[O-2].[Y+3].[Gd+3]
+902 O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]
+903 [Na+].[Al+3].[O-][Si]([O-])([O-])[O-]
+904 O=[Pb]
+905 [Na+].[Na+].[O-]S([O-])(=O)=O
+906 [Ca+2].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
+907 ClBr
+908 [F-]
+909 F[Si-2](F)(F)(F)(F)F
+910 OS(=O)(=O)Cl
+911 [NH4+].[O-][AsH](O)=O
+912 I
+913 [AsH3]
+914 [K+].[O-][As]=O
+915 I[Zn]I
+916 OI
+917 O=[Fe]
+918 O.O.[Ca+2].[O-][Cr]([O-])(=O)=O
+919 FS(F)(F)(F)(F)F
+920 [Na]S
+921 [Na+]
+922 [PbH2+2].[O-]S([O-])(=O)=O.O=[Pb].O=[Pb].O=[Pb]
+923 O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O
+924 [OH-].[AlH3].[Cl-].[O-]S([O-])(=O)=O
+925 O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O
+926 O.[Zn+2].[O-]S([O-])(=O)=O
+927 [Cu+].[Se-2].[Se-2].[In+3]
+928 Cl.NO
+929 [K+].F[B-](F)(F)F
+930 F[Ce](F)F
+931 [O-][N+](=O)N=O
+932 [Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
+933 [Na+].[N-]=[N+]=[N-]
+934 [NH4+].[O-][N+]([O-])=O
+935 [Na+].[Al+3].[K+].[O-][Si](O)=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O
+936 O=[W](=O)=O
+937 O[Al](O)O.O[Al](O)Cl
+938 [Na+].[Na+].[Na+].[F-][Al+3]([F-])([F-])([F-])([F-])[F-]
+939 Cl[Ti]Cl
+940 [K+].[O-]Cl
+941 [Cu]O[Cu]
+942 [Zr]
+943 [K+].[K+].[O-]P([O-])O
+944 [Tl+].[Tl+].[O-][Se]([O-])=O
+945 [OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O
+946 O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cd+2].[Cd+2]
+947 S1[Sb]2S[Sb]3S[Sb]1S[Sb](S2)S3
+948 O=[Mo]=O
+949 S=[Se]
+950 O.O.O.O.O.O.O.O.O=[Zr](Cl)Cl
+951 [Zn+2].[O-][Cr]([O-])(=O)=O
+952 O.[Fe+2].[O-]S([O-])(=O)=O
+953 [Mo]
+954 O.O.O.O.O.[Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2
+955 [Mn]
+956 [Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
+957 [O-]S([O-])(=O)=O.O=[V+2]
+958 [K+].[O-][Mn](=O)(=O)=O
+959 O.O.Cl[Cd]Cl
+960 [Na+].[O-][N+]([O-])=O
+961 [F-].[K+]
+962 [Rh]
+963 [NH4+].[NH4+].[O-]S([O-])=O
+964 O=[Sb](=O)O[Sb](=O)=O
+965 [Na+].[O-][Mn](=O)(=O)=O
+966 [NH4+].[O-]S(O)(=O)=O
+967 O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O
+968 [K+].[O-]P(O)(O)=O
+969 [O-]S([O-])(=O)=O
+970 NN
+971 [Na+].[O-]S(=O)(=O)NBr
+972 [Ca+2].[Ca+2].[Ca+2].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
+973 [Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
+974 [K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O
+975 [O-][N+](=O)O[U](=O)(=O)O[N+]([O-])=O
+976 [Pm]
+977 [Cl-].[K+]
+978 [I-].[I-].[Hg+2]
+979 O
+980 [O-]N=O
+981 [Cd]
+982 O=[V](=O)O[V](=O)=O
+983 O=[Ga]O[Ga]=O
+984 O.O.O.O.O.O.O.[Ni+2].[O-]S([O-])(=O)=O
+985 O=S(=O)(Cl)Cl
+986 [Na+].[O-]OB=O
+987 [K]O[K]
+988 [Ca+2].[Ca+2].[O-][Al]([O-])O[Al]([O-])[O-]
+989 O=[Zr](Cl)Cl
+990 [F-].[F-].[F-].[Al+3]
+991 [NH4+]
+992 [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
+993 O1O[Ba]1
+994 O=[Hg]
+995 [K+].[I-]
+996 [Se] |^3:0|
+997 [Cl-].[Cl-].[Cl-].[Yb+3]
+998 [Cu]Br
+999 [Cl-].[Hg+]
+1000 OOB=O
diff -r 000000000000 -r 72b687d21f65 test-data/output_all.smi
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/output_all.smi Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,508 @@
+CC1=CC(=CC=C1SC)OP(=O)(NC(C)C)OCC
+CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
+CC(C)CC(O)CC(C)C
+CC(C)=CCCC(C)=CCO
+CCC(CNC1N=C(NC2C=CC(=CC=2)C2=NC3C=C(C=CC=3O2)C(C)(C)CC)N=C(NC2C=CC(=CC=2)C2=NC3C=C(C=CC=3O2)C(C)(C)CC)N=1)CCCC
+CC1C=CC2=C(N=1)N(CC)C=C(C(O)=O)C2=O
+CC(C)NC1=NC(Cl)=NC(NC(C)C)=N1
+OC1C=CC(=CC=1)C(O)=O
+OC1=CC=CC2=CC=CC=C21
+OCCCl
+NC1C=CC(=CC=1)NC1C=CC=CC=1
+OCC(Cl)CCl
+CC1=CN=C(CC)C=N1
+CCOC(=O)C1C=CC(=CC=1)N1C(=O)C2=CC=C3C4=C2C(=CC=C4C(=O)N(C2C=CC(=CC=2)C(=O)OCC)C3=O)C1=O
+NC(CO)(CO)CO
+[Na+].CC1=CC(N=NC2C=CC(=CC=2)S([O-])(=O)=O)=C(N)C=C1N
+Cl.Cl.COC(=O)C1C(C(C(=O)OCCN2CCN(CC2)C(C2C=CC=CC=2)C2C=CC=CC=2)=C(C)NC=1C)C1C=C(C=CC=1)[N+]([O-])=O
+CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O
+CCC=CCCO
+O=C(C=CC=CC1=CC2OCOC=2C=C1)N1CCCCC1
+COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O.CCCCCCCCCCCCCCCCCC(O)=O
+CC1C=CC=CC=1O
+CCOC(=O)C1CCC(CC1)C(=O)OCC
+[Na+].O=C[CH-]C=O
+O=C1NSC2C=CC=CC=21
+OC1C=CC2C=CC=CC=2C=1N=NC1C=CC=CC=1
+CC=CC1=CC=C(C=C1)OC
+CC(C)(C)C(O)C(CC1=CC=C(Cl)C=C1)N1C=NC=N1
+CSCC(C=O)=CC1C=CC=CC=1
+CCCOC(=O)C1C=NC(=CC=1)C(=O)OCCC
+CC1(C)CC2C1CCC1(C)OC1CCC2=C
+OC1=CC=C(Cl)C=C1CC1C=CC=CC=1
+CC(C)(O)C=C
+ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl
+CC(=O)OCC=C
+CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+Cl.OCCNC1=CC2OCOC=2C=C1
+OCCOCCOCCO
+[Na+].[O-]C1C(OC(=O)C=1O)C(O)CO
+CC(C)C1CCC(C)CC1C(=O)NCC(=O)OCC
+NCCC1=CC=C(O)C=C1
+CC1=CCC(CC1=O)C(C)=C
+S=C1NCCN1
+COC(=O)OC1CCCC=CCC1
+CC1C=C(N)C(C)=CC=1C
+CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C
+COP(=O)(NC)OC1C=CC(=CC=1Cl)C(C)(C)C
+CC1=CC2C=CC=NC=2C=C1
+[Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3C=CC=CC=3)C=2C=C1
+ClC(Cl)C(Cl)(Cl)Cl
+OC(=O)C1C(C2CCC1O2)C(O)=O
+CC(CC1C=CC(=CC=1)C(C)(C)C)CN1CC(C)OC(C)C1
+CC(C)CCCC(C)(C)O
+[Na+].[Na+].[Na+].[Na+].[O-]C([O-])=O.[O-]C([O-])=O.OO.OO.OO
+ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl
+CCCCCC1=CC=CC(=O)O1
+[O-][N+](=O)C1=CC=C(C=NN2CC(=O)NC2=O)O1
+BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br
+[Na+].CCC([O-])=O
+NC(=O)CCC(N)C(O)=O
+CC1C=C(C=C(C)C=1N(C)C)OC(=O)NC
+CCOC(=O)C(C)C
+CC(C)C1=CC=C(CC(C)C=O)C=C1
+CC(C)C12CC1C(C)C(=O)C2
+CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+CCCC(=O)OCCC(C)C
+[Cl-].COC1=CC(N=NC2=CC(=CC=C2)[N+](C)(C)C)=C(C=C1N)OC
+CN1CCCC1=O
+CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+ClC1C=CC=CC=1C1N=NC(=NN=1)C1C=CC=CC=1Cl
+CCC1C=CC=C(O)C=1
+CC(NC)C(O)C1C=CC=CC=1.CC(NC)C(O)C1C=CC=CC=1.OS(O)(=O)=O
+CC(=O)OC1CCCCC1C(C)(C)C
+[Na+].[Na+].CC1C=C(N=NC2=C(O)C=CC3C=C(C=CC=32)S([O-])(=O)=O)C(=CC=1S([O-])(=O)=O)OC
+COC(=O)OCC
+CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)C1C=CC=CC=1
+COC1C=CC(=CC=1N)NCCO
+CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCO
+NCCO.[O-][N+](=O)C1=CC(Cl)=C(C=C1)NC(=O)C1C=C(Cl)C=CC=1O
+CC=CC1=CC=C(C=C1)OC
+CCSC(=O)N1CCCCCC1
+CC(C)CCCC(C)CC#N
+NC1C=CC(=CC=1)N=NC1C=CC(=CC=1)N(CCO)CCO
+CC1CC2C(C(=O)O1)=C(O)C(=CC=2Cl)C(=O)NC(CC1C=CC=CC=1)C(O)=O
+CC(CO)C1C=CC=CC=1
+CN(C)C(=O)NC1=CC(=CC=C1)C(F)(F)F
+CC(C)N(C(=O)CCl)C1C=CC=CC=1
+Cl.NC1C=CC(=CC=1[N+]([O-])=O)N(CCO)CCO
+CCSC(=O)N(CC(C)C)CC(C)C
+OCC(=O)CO
+CC(N)=O
+CC(C)(C)C1=CC(CCC(=O)NNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
+Cl.NC(CCC(O)=O)C(O)=O
+CO
+CC(Cl)CCl
+CCCCCCCCOC(C)=O
+CC(COC(=O)C1C=CC=CC=1)OC(=O)C1C=CC=CC=1
+CC(=CC1C(C)=CCCC1(C)C)C(C)=O
+CCNC1=CC(=CC(Cl)=C1O)[N+]([O-])=O
+COC(=O)NS(=O)(=O)C1C=CC(N)=CC=1
+CC=C(C)C1CCC(C)(C)O1
+N#CC1=CC(Br)=C(O)C(Br)=C1
+C=C(Cl)Cl
+CCCC1=CC2OCOC=2C=C1
+CCCCCC(C=O)=CC1C=CC=CC=1
+CC(=O)OC(C)(C)C
+COC(=O)NC1NC2C=CC=CC=2N=1
+CC1(C=C)OC(=O)N(C2C=C(Cl)C=C(Cl)C=2)C1=O
+CN1C2N=CN(C)C=2C(=O)NC1=O
+CCOC(=O)C(C)C=C=C
+CC1=CC(=CC=C1N=NC1C=CC(=CC=1)[N+]([O-])=O)N(CCO)CCO
+COP(=S)(OC)SCN1N=NC2C=CC=CC=2C1=O
+NC1C(Cl)=C(N=C(Cl)C=1Cl)C(O)=O
+CC1C=CC=C(CC)C=1N(C(C)COC)C(=O)CCl
+CC1C2=CC=CC=C2OC=1C(C)=O
+CC1C=NC=CC=1
+COP(=O)(OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl)OC
+CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C
+OC1C=CC=CC=1
+CCCCCC(=O)OCC=C
+C=CC1(CC=CCC1)C=O
+CN1C=C(C(=O)C(=C1)C1C=CC=CC=1)C1=CC(=CC=C1)C(F)(F)F
+OC1=CC(O)=C(Cl)C=C1
+CC(=O)C(C)C(=C)C(C)C(C)(C)C
+C=CCCCCCCCCC(O)=O
+OC(C(=O)C1C=CC=CC=1)C1C=CC=CC=1
+CC1C(C)(C)C2CCC3CC(C)(C)OC3C2C1(C)C
+CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC
+ClC(Br)Br
+CC(C)O
+CCCCCCCCCCCCCC(=O)OC
+ClCCl
+C=C(C1CCCCC1)C(=O)CCC=C
+CC1(C)C(=O)N(CO)C(=O)N1CO
+CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O
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diff -r 000000000000 -r 72b687d21f65 test-data/output_all_table.smi
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/output_all_table.smi Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,1000 @@
+1 CC1=CC(=CC=C1SC)OP(=O)(NC(C)C)OCC
+2 CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
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+18
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+314 NC(=N)NCCCC(N)C(O)=O
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