Mercurial > repos > recetox > filter_compounds

changeset 0:72b687d21f65 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:06:54 +0000
parents
children 6c5df3eeb768
files filter_compounds.py filter_compounds.xml macros.xml test-data/input_all.smi test-data/input_all_table.smi test-data/output_all.smi test-data/output_all_table.smi
diffstat 7 files changed, 3658 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /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__()
--- /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 @@
+<tool id="filter_orgmet_anorg" name="Filter organometallics and/or anorganics" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>from a library of compounds</description>
+    <macros>
+        <import>macros.xml</import>
+    </macros>
+    <expand macro="creator"/>
+    <expand macro="requirements"/>
+    <command detect_errors="aggressive">
+        <![CDATA[
+            python '$__tool_directory__/filter_compounds.py'
+              -i '${infile}'
+              -o '${outfile}'
+              $metorg
+              $anorg
+        ]]>
+    </command>
+    <inputs>
+        <param name="infile" type="data" format="smi" label="Select input file"
+               help="Currently only SMILES identifiers are allowed as an input."/>
+        <param name="metorg" type="boolean" checked="false" truevalue="-m" falsevalue=""
+               label="Filter out organometallic compounds?"/>
+        <param name="anorg" type="boolean" checked="false" truevalue="-a" falsevalue=""
+               label="Filter out anorganic compounds?"/>
+    </inputs>
+    <outputs>
+        <data format="smi" name="outfile"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="infile" ftype="smi" value="input_all.smi"/>
+            <param name="metorg" value="true"/>
+            <param name="anorg" value="true"/>
+            <output name="outfile" ftype="smi" file="output_all.smi"/>
+        </test>
+        <test>
+            <param name="infile" ftype="smi" value="input_all_table.smi"/>
+            <param name="metorg" value="true"/>
+            <param name="anorg" value="true"/>
+            <output name="outfile" ftype="smi" file="output_all_table.smi"/>
+        </test>
+    </tests>
+    <help>
+        <![CDATA[
+            @HELP@
+        ]]>
+    </help>
+</tool>
+
--- /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 @@
+<macros>
+    <token name="@TOOL_VERSION@">3.1.1</token>
+    <token name="@GALAXY_VERSION@">1</token>
+    <xml name="creator">
+        <creator>
+            <person
+                givenName="Karolína"
+                familyName="Trachtová"
+                url="https://github.com/trachtok" />
+            <organization
+                url="https://www.recetox.muni.cz/"
+                email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
+                name="RECETOX MUNI" />
+        </creator>
+    </xml>
+
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="@TOOL_VERSION@">openbabel</requirement>
+            <requirement type="package" version="3">python</requirement>
+            <yield />
+        </requirements>
+    </xml>
+
+    <xml name="stdio">
+        <stdio>
+            <exit_code range="1:" level="fatal" description="Error occurred. Please check Tool Standard Error" />
+        </stdio>
+    </xml>
+
+    <token name="@HELP@">
+        <![CDATA[
+            .. class:: infomark
+
+            **What this tool does**
+
+            Filters organometallics (compounds containing atoms other than C|N|O|P|F|S|I|B|Si|Se|Cl|Br|Li|Na|H|K) or
+            anorganics (compounds without C). Input can be either list of SMILES identifiers or indexed table of SMILES
+            (two tab-separated columns, first column is index, second columns is SMILES).
+        ]]>
+    </token>
+</macros>
--- /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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+[Br-]
+ClP(Cl)(Cl)(Cl)Cl
+[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
+[AlH3].[Ni]
+Cl[Au]
+[Cl-]
+[OH-].[OH-].[Fe+2].[Cu+2].[O-]S([O-])(=O)=O
+N#N
+O.O.O.O.[K+].[K+].[O-]B([O-])OB1OB(OB=O)O1
+[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O.OO.OO.OO
+O=[Pb]=O
+[Mn+2].[O-]P=O.[O-]P=O
+O=[Ni]
+[Na+].[Na+].[O-][W]([O-])(=O)=O
+[Cl-].[Cl-].[Sr+2]
+O.O.O.O.O.O.[Ni+2].[O-]S([O-])(=O)=O
+O[AsH](O)=O
+[Br-].BrBr
+[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O
+[Ba+2].[O-]B=O.[O-]B=O
+[AlH3].[AlH3].[AlH3].[Ti]
+[Na+].[Cl-]
+[NH4+].[O-]S(O)=O
+[S] |^3:0|
+[Cu+2].[O-][AsH]([O-])=O
+O=[Mn]
+O.O.[Na+].[Na+].[O-]P([O-])(O)=O
+[K+].[O-][As](O)(O)=O
+[OH-].[OH-].[Zn+2]
+[Na+].[O-][Si](O)=O
+[Cl-].[Cs+]
+[Hg+].[O-][N+]([O-])=O
+O=Cl[O] |^1:2|
+NN.OS(O)(=O)=O
+I[Ca]I
+O=[Bi]O[Bi]=O
+O=[Tl]O[Tl]=O
+Cl[Te](Cl)(Cl)Cl
+[PbH2+2].[O-]S([O-])(=O)=O.O=[Pb]
+O1O[Zn]1
+O.O.O.O.O.O.Cl[Dy](Cl)Cl
+[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3]
+OS(=O)(=O)F
+II
+[Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
+S=[As](=S)S[As](=S)=S
+[NH4+].NS([O-])(=O)=O
+[PbH2+2].[O-][As]([O-])(O)=O
+[Hg]
+O[Fe]=O
+[Mn+2].[O-]S([O-])(=O)=O
+OCl(=O)(=O)=O
+[Na+].[O-][V](=O)=O
+Cl[La](Cl)Cl
+O.O.O.O.O.O.[Zn+2].[O-]S([O-])(=O)=O
+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
--- /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
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+444	Cl.Cl.Cl.Cl.NC1C=CC(=CC=1)N(CC(O)CN(CCO)C1C=CC(N)=CC=1)CCO
+445	CNC(=O)ON=C(SC)C(=O)N(C)C
+446	[Mg+2].CC[O-].CC[O-]
+447	CC1=CCCC(C)(C)C1C=CC(C)=O
+448	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
+449	O=S1(=O)CC=CC1
+450	O=C1OCC2C=CC=CC=21
+451	CC(CCC1C=CC=CC=1)=CC#N
+452	[Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC
+453	COC(=O)C1C=CC(=CC=1)C(=O)OC
+454	CC1(C)C(C1C(=O)OC(C#N)C1C=CC=C(C=1)OC1C=CC=CC=1)C(Br)C(Br)(Br)Br
+455	COC1C=CC=CC=1C=O
+456	CCCCCC=CC=CC=O
+457	[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3=CC=C(C4C=CC=CC=43)S([O-])(=O)=O)C=2C(=C1)S([O-])(=O)=O
+458	CN1C(=O)C2=C(N=CN2C)N(C)C1=O
+459	CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
+460	CC(C)(C)C1C=C(O)C(O)=CC=1
+461	CC(C)CC(=O)CC(C)C
+462	CC=CC=CC=O
+463	[Cl-].C[N+](C)(CCCCCCCCCC)CCCCCCCCCC
+464	[Zr+2].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O
+465	CCCCNC(=O)N1C(NC(=O)OC)=NC2=CC=CC=C12
+466	C=O
+467	CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC
+468	CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C
+469	NC(=S)NNC(N)=S
+470	CC(=O)OC(C1C=CC=CC=1)C(Cl)(Cl)Cl
+471	CCCCCC#CC(=O)OC
+472	[Ca+2].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
+473	OC(=O)CCl
+474	COC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CCN3C
+475	[Na+].CC(O)=O.CC([O-])=O
+476	[Na+].[Na+].NC1NC2=C(N=CN2C2OC(COP([O-])([O-])=O)C(O)C2O)C(=O)N=1
+477	COC1=CC(=CC=C1OC(=O)C(C)C)C=O
+478	C=CCNC1C=CC(N)=CC=1[N+]([O-])=O
+479	C1=CC=C2C=CC=C3C2=C1C1=CC=CC=C31
+480	CCCCCCCCCCCCCCCCCC(=O)OCCCC
+481	[Co+2].CCC([O-])=O.CCC([O-])=O
+482	CCCCCCCCO
+483	O=CC=CC1C=CC=CC=1
+484	[Cu+2].CCCCCCCCC=CCCCCCCCC([O-])=O.CCCCCCCCC=CCCCCCCCC([O-])=O
+485	CC(C)(C)C1=CC(C)=CC(=C1OP1OCC2(COP(OC3C(=CC(C)=CC=3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C
+486	OC1=CC2CCNC=2C=C1O
+487	CNC1C=C(C=CC=1[N+]([O-])=O)OCCO
+488	CC1C(C)(C)C2CCCC3OC(C)(C)CC23C1(C)C
+489	NC1N=C(N)C(N)=C(N=1)OS(O)(=O)=O
+490	OC(=O)C1C=NC=CC=1
+491	CCOC=O
+492	OC(=O)CCSCCC(O)=O
+493	CC=C1CC2CC1C1CCC(=O)OC12
+494	COC1C=C(C=CC=1CNC(=O)C(=O)NCCC1C=CC=CN=1)OC
+495	CC(C)=CCCC(C)=CC#N
+496	CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC
+497	CCOC(=O)C=CC1C=CC=CC=1
+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
--- /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
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+CC1OC(CC(C)O1)OC(C)=O
+CNC(=O)ON=CC(C)(C)S(C)(=O)=O
+O=CC=O
+[Na+].[Na+].[Na+].[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O
+N#CC(Cl)(Cl)Cl
+OC(=O)CNCP(O)(O)=O
+C#CCO
+CC1C(C)OC(=O)C=1O
+CC1(C)CCCC(=C)C1C(=O)OC
+NC(CC1=CNC2C=CC=CC=21)C(O)=O
+CC1(C)COC2(CCCC2)OC1C(C)C
+Cl.Cl.CC1C(N)=CC=CC=1N
+CCCCCC(O)CC
+N#CCCC(Br)(CBr)C#N
+CC1=CC=C(N)C(Cl)=C1O
+CC1(C)CCCC(C)(OC(C)=O)C21CCC(C)O2
+CC(O)C(C)SC(C)C(C)S
+COC1C=CC(CC=C)=CC=1
+Cl.Cl.Cl.Cl.NC1C=CC(=CC=1)N(CC(O)CN(CCO)C1C=CC(N)=CC=1)CCO
+CNC(=O)ON=C(SC)C(=O)N(C)C
+CC1=CCCC(C)(C)C1C=CC(C)=O
+O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
+O=S1(=O)CC=CC1
+O=C1OCC2C=CC=CC=21
+CC(CCC1C=CC=CC=1)=CC#N
+[Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC
+COC(=O)C1C=CC(=CC=1)C(=O)OC
+CC1(C)C(C1C(=O)OC(C#N)C1C=CC=C(C=1)OC1C=CC=CC=1)C(Br)C(Br)(Br)Br
+COC1C=CC=CC=1C=O
+CCCCCC=CC=CC=O
+[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3=CC=C(C4C=CC=CC=43)S([O-])(=O)=O)C=2C(=C1)S([O-])(=O)=O
+CN1C(=O)C2=C(N=CN2C)N(C)C1=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
+CC(C)(C)C1C=C(O)C(O)=CC=1
+CC(C)CC(=O)CC(C)C
+CC=CC=CC=O
+[Cl-].C[N+](C)(CCCCCCCCCC)CCCCCCCCCC
+CCCCNC(=O)N1C(NC(=O)OC)=NC2=CC=CC=C12
+C=O
+CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC
+CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C
+NC(=S)NNC(N)=S
+CC(=O)OC(C1C=CC=CC=1)C(Cl)(Cl)Cl
+CCCCCC#CC(=O)OC
+OC(=O)CCl
+COC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CCN3C
+[Na+].CC(O)=O.CC([O-])=O
+[Na+].[Na+].NC1NC2=C(N=CN2C2OC(COP([O-])([O-])=O)C(O)C2O)C(=O)N=1
+COC1=CC(=CC=C1OC(=O)C(C)C)C=O
+C=CCNC1C=CC(N)=CC=1[N+]([O-])=O
+C1=CC=C2C=CC=C3C2=C1C1=CC=CC=C31
+CCCCCCCCCCCCCCCCCC(=O)OCCCC
+CCCCCCCCO
+O=CC=CC1C=CC=CC=1
+CC(C)(C)C1=CC(C)=CC(=C1OP1OCC2(COP(OC3C(=CC(C)=CC=3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C
+OC1=CC2CCNC=2C=C1O
+CNC1C=C(C=CC=1[N+]([O-])=O)OCCO
+CC1C(C)(C)C2CCCC3OC(C)(C)CC23C1(C)C
+NC1N=C(N)C(N)=C(N=1)OS(O)(=O)=O
+OC(=O)C1C=NC=CC=1
+CCOC=O
+OC(=O)CCSCCC(O)=O
+CC=C1CC2CC1C1CCC(=O)OC12
+COC1C=C(C=CC=1CNC(=O)C(=O)NCCC1C=CC=CN=1)OC
+CC(C)=CCCC(C)=CC#N
+CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC
+CCOC(=O)C=CC1C=CC=CC=1
+CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C
+OC(=O)C1CCC(CC1)C(O)=O
+[O-][N+](=O)C1C=CC=CC=1
+CCCCCCCCCCCCCCC(C)C1C=C(C)C=C(C)C=1O
+OCC1C=CC(Cl)=CC=1Cl
+CC1C=C(C=CC=1SC)OP(=S)(OC)OC
+COP(N)(=O)SC
+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
+[Cl-].C[N+]1(C)CCCCC1
+O.O.O.CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O
+CC(CO)CCCC1C=CC=CC=1
+COC(CC1C=CC=CC=1)OC
+CCCCC(CO)CC
+NCCCCCCCCCCC(O)=O
+COC(=O)C(CC1C=CC=CC=1)NC(=O)C(N)CC(O)=O
+CCCCCCCCCCCCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C
+CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC
+CCCCSP(=O)(SCCCC)SCCCC
+NC1=CC=CC=C1C(O)=O
+[Na+].[O-]C(=O)C1C=CC=CC=1
+O=C1CCC2=CC=CC=C2O1
+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
+CC(CCC=C(C)C)C=O
+O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
+CCCCCCCCCCCCCCCCO
+CC1(C)C2CCC1(C)C(=O)C2=CC1C=CC(=CC=1)[N+](C)(C)C.COS([O-])(=O)=O
+CC(O)(P(O)(O)=O)P(O)(O)=O
+CC(O)CN(CC(C)O)CC(C)O
+CC(CCCC(C)(C)O)C=C
+NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N
+COP(=O)(NC(C)=O)SC
+CCOC(=O)COC(=O)C1C=CC=CC=1C(=O)OCC
+NC1=CC(N)=CC=C1
+OCCOC1C=CC=CC=1
+CC1C=CC(=CC=1C)C1OCC2OC(OC(C2O1)C(O)CO)C1=CC(C)=C(C)C=C1
+COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
+Cl.Cl.NCCNCCNCCN
+OC1C=CC=C2C=1C=CC=C2O
+C1=CC=CC=C1OC1C=CC=CC=1
+[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
+CC1CCC(CC=1)C(C)=C
+OC1C=CC=CC=1C1C=CC=CC=1
+OCCC1C=CC=CC=1
+OCCN(CCO)CCO
+COC1=CC(CC=C)=CC=C1O
+CC1=C(C(=O)C2C=CC(=CC=2)OC)C2C=CC=CC=2N1CCN1CCOCC1
+CC1=CCC(C(=C)CC(C)CO)C1(C)C
+OC1C=C(C=CC=1O)C(O)=O
+ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl
+CCCCCCCCC=CCCCCCCCC(O)=O
+CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
+NC1C=C(C=CC=1O)[N+]([O-])=O
+OCC(O)C(O)C(O)C=O
+CC1=CC(O)=CC=C1
+CCCCCCCCC=CCCCCCCCCN
+CC(CC#N)CCC=C(C)C
+S=C1NC2C=CC=CC=2S1
+CN1SC(Cl)=CC1=O.CN1SC=CC1=O
--- /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
+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	
+19	CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O
+20	CCC=CCCO
+21	
+22	O=C(C=CC=CC1=CC2OCOC=2C=C1)N1CCCCC1
+23	
+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	
+29	
+30	O=C1NSC2C=CC=CC=21
+31	OC1C=CC2C=CC=CC=2C=1N=NC1C=CC=CC=1
+32	
+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	
+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	
+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	
+100	OCC(=O)CO
+101	
+102	
+103	
+104	CC(N)=O
+105	
+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	
+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	
+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	
+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	
+152	
+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	
+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	
+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
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+307	CCCCCCCCC=CCCCCCCCC(=O)OCC
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+331	OCC(O)C(O)C(O)C(O)C=O
+332	
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+344	C1CC2=CC=CC3=CC=CC1=C23
+345	NC1=CC=C(C=C1)N(CCO)CCO.OS(O)(=O)=O
+346	
+347	[Na+].CC(O)=O.CC([O-])=O
+348	CCOC(=O)CCCCCCCCC(=O)OCC
+349	CCSCCSP(=S)(OCC)OCC
+350	CC1=CCC(CC=C(CO)CC)C1(C)C
+351	O.O.O.[K+].[K+].[O-]C([O-])=O
+352	CC(=C)C(=O)OCCCC
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+355	[Cl-].[Cl-].C[N+]1C=CC(=CC=1)C1C=C[N+](C)=CC=1
+356	CC1C=CC(=CC=1)OC
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+362	CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
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+366	CCCN(CCC)S(=O)(=O)C1C=CC(=CC=1)C(O)=O
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+373	CC1C2CC3CC1CC(C2O)C3=C
+374	O=C1CCCOC(=O)CCCCCCCCCC1
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+376	NCCN
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+388	ClCC1CO1
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+395	[Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O
+396	CCCC1CC(C)(CCO1)OC(C)=O
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+398	[Na+].[Na+].[O-]C1C(Br)=C2OC3C(=CC(Br)=C([O-])C=3Br)C3(OC(=O)C4=C3C(Cl)=C(Cl)C(Cl)=C4Cl)C2=CC=1Br
+399	C(OCC1C=CC=CC=1)C1C=CC=CC=1
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+401	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
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+414	CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O
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+422	CC1OC(CC(C)O1)OC(C)=O
+423	CNC(=O)ON=CC(C)(C)S(C)(=O)=O
+424	
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+427	N#CC(Cl)(Cl)Cl
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+429	C#CCO
+430	CC1C(C)OC(=O)C=1O
+431	CC1(C)CCCC(=C)C1C(=O)OC
+432	
+433	
+434	NC(CC1=CNC2C=CC=CC=21)C(O)=O
+435	CC1(C)COC2(CCCC2)OC1C(C)C
+436	Cl.Cl.CC1C(N)=CC=CC=1N
+437	CCCCCC(O)CC
+438	N#CCCC(Br)(CBr)C#N
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+440	
+441	CC1(C)CCCC(C)(OC(C)=O)C21CCC(C)O2
+442	CC(O)C(C)SC(C)C(C)S
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+445	CNC(=O)ON=C(SC)C(=O)N(C)C
+446	
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+452	[Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC
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+464	
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+480	CCCCCCCCCCCCCCCCCC(=O)OCCCC
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+515	CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC
+516	CCCCSP(=O)(SCCCC)SCCCC
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+519	[Na+].[O-]C(=O)C1C=CC=CC=1
+520	O=C1CCC2=CC=CC=C2O1
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+525	CCCCCCCCCCCCCCCCO
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+527	CC(O)(P(O)(O)=O)P(O)(O)=O
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+541	CC1CCC(CC=1)C(C)=C
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+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	
+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	
+556	CC1=CC(O)=CC=C1
+557	CCCCCCCCC=CCCCCCCCCN
+558	CC(CC#N)CCC=C(C)C
+559	S=C1NC2C=CC=CC=2S1
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