RubyGems - lazar - Versions diffs - 0.0.5 → 0.0.6 - Mend

lazar 0.0.5 → 0.0.6

Files changed (64) hide show

checksums.yaml +4 -4
data/.gitignore +10 -0
data/.yardopts +4 -0
data/Gemfile +2 -0
data/LICENSE +674 -0
data/README.md +44 -0
data/Rakefile +1 -0
data/VERSION +1 -0
data/ext/lazar/Makefile +5 -0
data/java/CdkDescriptorInfo.class +0 -0
data/java/CdkDescriptorInfo.java +22 -0
data/java/CdkDescriptors.class +0 -0
data/java/CdkDescriptors.java +141 -0
data/java/Jmol.jar +0 -0
data/java/JoelibDescriptorInfo.class +0 -0
data/java/JoelibDescriptorInfo.java +15 -0
data/java/JoelibDescriptors.class +0 -0
data/java/JoelibDescriptors.java +60 -0
data/java/Rakefile +15 -0
data/java/cdk-1.4.19.jar +0 -0
data/java/joelib2.jar +0 -0
data/java/log4j.jar +0 -0
data/lazar.gemspec +28 -0
data/lib/SMARTS_InteLigand.txt +983 -0
data/mongoid.yml +8 -0
data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
data/test/data/EPAFHM.csv +618 -0
data/test/data/EPAFHM.medi.csv +100 -0
data/test/data/EPAFHM.mini.csv +22 -0
data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
data/test/data/ISSCAN-multi.csv +59 -0
data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
data/test/data/acetaldehyde.sdf +14 -0
data/test/data/boiling_points.ext.sdf +11460 -0
data/test/data/cpdb_100.csv +101 -0
data/test/data/hamster_carcinogenicity.csv +86 -0
data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
data/test/data/hamster_carcinogenicity.mini.csv +11 -0
data/test/data/hamster_carcinogenicity.ntriples +618 -0
data/test/data/hamster_carcinogenicity.sdf +2805 -0
data/test/data/hamster_carcinogenicity.xls +0 -0
data/test/data/hamster_carcinogenicity.yaml +352 -0
data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
data/test/data/kazius.csv +4070 -0
data/test/data/multi_cell_call.csv +1067 -0
data/test/data/multi_cell_call_no_dup.csv +1057 -0
data/test/data/multicolumn.csv +8 -0
data/test/data/rat_feature_dataset.csv +1179 -0
data/test/data/wrong_dataset.csv +8 -0
metadata +108 -8

data/test/data/EPAFHM.medi.csv ADDED Viewed

@@ -0,0 +1,100 @@
+"STRUCTURE_SMILES","LC50_mmol"
+"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
+"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
+"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
+"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
+"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
+"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
+"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
+"CCCSCCSCCC",4.22E-02
+"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
+"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
+"CCCSCCCCSCCC",1.45E-02
+"CCCSCCCCSCCC",1.85E-02
+"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
+"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
+"ClCCOC(=O)NC1CCCCC1",1.70E-01
+"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
+"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
+"NC(=O)OCC",5.88E+01
+"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
+"C1=CC=CC=C1C(=O)N",5.46E+00
+"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
+"CN(C)N",1.31E-01
+"CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
+"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
+"O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
+"C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
+"OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
+"OC1=CC(C)=C(Cl)C=C1",3.84E-02
+"O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
+"O(CC)CC",3.45E+01
+"NC1=CC=CC=C1",1.13E+00
+"O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
+"CCO",3.19E+02
+"C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
+"C1(O)=CC=CC=C1C(=O)N",7.36E-01
+"O=C1NC(=O)NC=C1",
+"CCCCCC=O",1.75E-01
+"O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02
+"C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02
+"CO",9.17E+02
+"OC(C)C",1.44E+02
+"CC(=O)C",1.23E+02
+"ClC(Cl)Cl",5.92E-01
+"CS(=O)C",4.35E+02
+"ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03
+"OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05
+"C1=CC(=CC=C1N)C(=O)CC",9.79E-01
+"OCCC",7.57E+01
+"CCCCO",2.33E+01
+"CCCCCO",5.36E+00
+"C1=CC=CC=C1",2.25E-01
+"CC(Cl)(Cl)Cl",3.55E-01
+"[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02
+"CC#N",4.01E+01
+"CC=O",7.67E-01
+"ClCCl",3.89E+00
+"IC(I)I",7.42E-03
+"[N+](C)(C)(C)C.[Cl-]",4.22E+00
+"CC(C)(C)O",8.65E+01
+"C(F)(F)(F)CO",1.19E+00
+"CC(=O)C(C)(C)C",8.69E-01
+"ClC(C(Cl)Cl)(Cl)Cl",3.72E-02
+"CC1(C)NC(=O)NC1=O",1.29E+02
+"CCC(O)(C)CC",6.58E+00
+"C#CC(O)(C)CC",1.24E+01
+"C1CCCC(C#C)(O)C1",2.06E+00
+"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02
+"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",1.81E-02
+"OCC(C)C",1.93E+01
+"CC(Cl)CCl",1.12E+00
+"NCC(N)C",1.36E+01
+"CC(O)CC",4.95E+01
+"CCC(=O)C",4.47E+01
+"OC(C)CN",3.36E+01
+"ClC(CCl)Cl",6.12E-01
+"ClC(=CCl)Cl",3.36E-01
+"CC(=O)OC",4.82E+00
+"ClC(C(Cl)Cl)Cl",1.21E-01
+"C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02
+"ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03
+"C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02
+"C1CC(CCC1(N)C)C(C)(N)C",3.83E-01
+"ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03
+"C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02
+"CC1=CNC2=C1C=CC=C2",6.74E-02
+"C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04
+"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3",
+"CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01
+"C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03
+"CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br",
+"O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04
+"C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02
+"Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04
+"OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04
+"OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02
+"OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02
+"C1(N)=CC=CC=C1C(=O)N",2.90E+00
+"C1(N)=CC=CC=C1C(=O)N",2.50E+00
+"OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00

data/test/data/EPAFHM.mini.csv ADDED Viewed

@@ -0,0 +1,22 @@
+"STRUCTURE_SMILES","LC50_mmol"
+"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
+"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
+"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
+"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
+"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
+"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
+"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
+"CCCSCCSCCC",4.22E-02
+"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
+"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
+"CCCSCCCCSCCC",1.45E-02
+"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
+"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
+"ClCCOC(=O)NC1CCCCC1",1.70E-01
+"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
+"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
+"NC(=O)OCC",5.88E+01
+"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
+"C1=CC=CC=C1C(=O)N",5.46E+00
+"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
+"OCCCCCCCC\C=C/CCCCCCCC",

data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv ADDED Viewed

@@ -0,0 +1,581 @@
+STRUCTURE_SMILES,LC50_mmol
+O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C,0.000000421
+O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,0.000012100
+O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1,0.000013200
+C1=CC=C2C3=CC=CC=C3N(C2=C1)C=C,0.000016600
+CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2,0.000018200
+C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl,0.000040900
+CCOP(=S)(OCC)SCSC(C)(C)C,0.000046100
+CC[Sn](CC)(CC)CC,0.000046800
+OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,0.000051600
+CCCC[Sn](CCCC)(CCCC)CCCC,0.000130000
+OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,0.000190000
+ClC1=CC(Cl)=C([N+]([O-])=O)C=C1[N+]([O-])=O,0.000192000
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,0.000202000
+ClCC1=CC=C(CCl)C=C1,0.000223000
+OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C,0.000232000
+CCOP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2,0.000243000
+C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,0.000251000
+NC1=CC=C(CCCCCCCCCC)C=C1,0.000266000
+C=CC=O,0.000303000
+CCCCCCCCCCCCCN,0.000328000
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,0.000345000
+[H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,0.000413000
+C1=CC=CC=C1SSC2=CC=CC=C2,0.000504000
+CCCCCCCCCCCCN,0.000556000
+NC1=CC=C(CCCCCCCC)C=C1,0.000584000
+CCCCCCCCCC1=CC=C(O)C=C1,0.000635000
+C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,0.000639000
+ClC1=CC=C(SCSP(=S)(OCC)OCC)C=C1,0.000700000
+ClC1=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1,0.000818000
+S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,0.000907000
+N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,0.000908000
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.000912000
+BrC(Br)C1=C(C(Br)Br)C=CC=C1,0.001040000
+O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O,0.001110000
+C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,0.001120000
+OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,0.001150000
+NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,0.001170000
+CCCCCCCCCCCN,0.001230000
+C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2,0.001450000
+C=C(CCl)C(Cl),0.001520000
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,0.001650000
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.001670000
+CCCCCCCCOC1=CC=CC=C1NC(=O)C,0.001710000
+OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,0.001770000
+CCCCCCCCCCCC(=O)C,0.001810000
+N1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,0.001870000
+ClCC1=CC(C=C)=CC=C1,0.002030000
+C(CC(CC1CC23)C2)(C1)C3,0.002060000
+C=CCCCCCCC=C,0.002100000
+CCCCOC(=O)C1=CC=C(C(=O)OCCCC)C=C1,0.002120000
+Cl\C=C\CCl,0.002150000
+OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],0.002230000
+CCCCCCCCCCCC#N,0.002370000
+C1=C(C(=O)CBr)C(OC)=CC=C1OC,0.002550000
+OC1=C(I)C=C(I)C=C1I,0.002560000
+C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,0.002660000
+CCCCOC(=O)C=CC(=O)OCCCC,0.002760000
+O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C[C@](C=C)(C)CC2)=CC1,0.002880000
+BrC1=C(O)C(C=O)=CC(Br)=C1,0.003040000
+CC(C)(C)C1=CC=C(C=C)C=C1,0.003060000
+CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,0.003230000
+C#CC(O)CCCCC,0.003270000
+C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,0.003590000
+ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C,0.003630000
+O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,0.003810000
+CCCCCCNCCCCCC,0.004210000
+[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1,0.004220000
+ClC(Cl)C1=C(Cl)C=CC=C1Cl,0.004220000
+BrCCCCCCCC,0.004340000
+OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,0.004440000
+CC(C=NOC(=O)NC)(SC)C,0.004520000
+CCOC(=O)C(Cl)C(=O)OCC,0.004880000
+C1(C=O)=C(O)C=CC(Cl)=C1,0.004920000
+O=[C@](O)[C@@]1(C)[C@]([C@]([C@]([H])2CC3)(C)CCC1)([H])CCC2=C\C3=C(C)/C,0.004930000
+OC1=C(O)C=C(Cl)C(Cl)=C1,0.004970000
+OC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl,0.005120000
+C1(C=O)=CC(C(F)(F)F)=CC=C1,0.005310000
+C1=CC(F)=CC=C1OC2=CC=C(F)C=C2,0.005480000
+C=CCO,0.005510000
+C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2,0.005510000
+C1(C=O)=C(F)C(F)=C(F)C(F)=C1F,0.005610000
+C1=CC(O)=CC=C1/N=N/C2=CC=CC=C2,0.006000000
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,0.006000000
+CCCCCCCCCCC(=O)C,0.006400000
+OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C,0.006430000
+C1(C=O)=C(O)C=CC(Br)=C1,0.006460000
+CCCCCCCCCCN,0.006550000
+C1=CC=CC=C1C(=O)CC(=O)C,0.006780000
+C(O)C#CCCCCCCC,0.006940000
+O=[C@](O)[C@@]3(C)[C@@]2([H])[C@@](CCC3)(C)C1=C(CC2)C=[C@@]([C@@H](C)C)C=C1,0.006990000
+C=CC(=O)OCCCCCC,0.007100000
+IC(I)I,0.007420000
+CC(C)(C)SSC(C)(C)C,0.007680000
+C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,0.007690000
+C=C(C)C(=O)OCC=C,0.007850000
+O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C=[C@@]([C@@H](C)C)CC2)=CC1,0.007870000
+BrCCCCCCC,0.008210000
+N#CCC#N,0.008480000
+OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O,0.008730000
+CCCCCCCCCC(=O)C,0.008810000
+C1=CC=CC2C3=CC=CC=C3OC1=2,0.008920000
+C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1,0.008950000
+C1=CC=CC(N)=C1C(=O)C2=CC=C(Cl)C=C2,0.009150000
+CNC(=O)OC1=CC(C)=C(N(C)C)C=C1,0.009360000
+C=CC(=O)OC1CCCCC1,0.009600000
+CCOP(OCC)(=S)SCCSCC,0.009950000
+O=CC1=C(Cl)C=C(Cl)C=C1,0.010300000
+BrCCCBr,0.010400000
+CCOC(=O)CCCCCCCCC(=O)OCC,0.010500000
+OC1=C(O)C=C(Cl)C=C1,0.010900000
+C1(C=O)=C(F)C=CC=C1,0.010900000
+C1=CC=C2C=CC=C3C2=C1CC3,0.011200000
+C1=CC(C=O)=CC(OC)=C1OCCCCCC,0.011300000
+C1=CC=CC=C1CCCCC,0.011500000
+C1=CC=CC=C1OC2=CC=C([N+](=O)[O-])C=C2,0.012300000
+CSC(C)=NOC(=O)NC,0.013000000
+CCCCOC(=O)CCCCC(=O)OCCCC,0.014100000
+[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,0.014500000
+CCCSCCCCSCCC,0.014500000
+C1(C=O)=C(O)C=C(OC)C=C1OC,0.014700000
+CCCCCCCCCN,0.015000000
+O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,0.015200000
+CCCCCCCCCCO,0.015200000
+NC1=CC=C(OCCCCCC)C=C1,0.015600000
+ClC1=CC=C(C=O)C=C1,0.015600000
+C#CC(O)CCCC,0.015700000
+C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,0.015700000
+C(C1C=CC(=CC=1)O)(CC)(C)C,0.015800000
+C1(C=O)=C(O)C(OC)=CC=C1,0.015800000
+C1=CC(Cl)=CC2N=C(S)SC1=2,0.015900000
+C=CC(=O)OCC(C)C,0.016400000
+ClC1=C(Cl)C=C(Cl)C=C1,0.016500000
+CCCSSCCC,0.017000000
+BrC1=C(Br)C=CC=C1,0.017200000
+ClCC#N,0.017800000
+CC1=CC(Cl)=C(Cl)C=C1,0.018100000
+OC1=C([N+](=O)[O-])C=CC([N+]([O-])=O)=C1,0.018200000
+C1=C(I)C(O)=C(I)C=C1C#N,0.018300000
+NC1=C(Cl)C(Cl)=C(Cl)C=C1,0.018500000
+C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl,0.018500000
+C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,0.018500000
+O=CC1=CC=CC=C1O,0.018800000
+CCCCOC(=O)CCC(=O)OCCCC,0.019400000
+OC1=C(Br)C=C(Br)C=C1Br,0.019800000
+CCCCCOCCCCC,0.019800000
+N1=C(Br)NC(Br)=C1Br,0.020100000
+C1=CC=CC=C1OC(=O)C2=C(O)C=C(N)C=C2,0.020800000
+BrCCCCCC,0.020900000
+ClC1=CC=C([N+](=O)[O-])C=C1C=O,0.020900000
+CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,0.021700000
+C1=CC=CC=C1NC2=CC=CC=C2,0.022400000
+OC1=C(OC)C=C(Cl)C(Cl)=C1,0.023200000
+C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,0.023200000
+C1=CC=CC=C1OC2=CC=CC=C2,0.023500000
+CCCCSCCCC,0.024500000
+OC1=C(C=C(C=C1Cl)Cl)Cl,0.024800000
+C=CC(=O)OCC(O)C,0.026000000
+C(O)C#C,0.026400000
+C1(C)(C)CCCC(C)=C1C=CC(C)=O,0.026500000
+C=C(C)C(=O)OCC1=CC=CC=C1,0.026500000
+C1=CC=CC=C1OC2=CC=C(O)C=C2,0.026600000
+COC(=O)C1=CC=C(C(=O)OC)C=C1[N+]([O-])=O,0.027300000
+O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12,0.027500000
+C1=C(C(=O)C)C=C([N+]([O-])=O)C(Cl)=C1,0.027600000
+O=CC1=CC=C(N(CC)CC)C=C1O,0.027700000
+CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.028100000
+C1=CC(O)=CC=C1OC2=CC=C(O)C=C2,0.028600000
+CCCCCC,0.029000000
+CC(=O)OCCCCCC,0.030500000
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,0.030700000
+O=C(C(=NOC(=O)NC)SC)N(C)C,0.030900000
+CC(=O)CCCCCCCC,0.030900000
+CCC1=CC(CC)=CC=C1,0.030900000
+OC1=CC=CC2=CC=CC=C12,0.032100000
+CCSCCCCSCC,0.034000000
+CC(C)=CC=C(C)C,0.034300000
+C(C1=CC=C(O)C=C1)(C)(C)C,0.034300000
+CCCCOP(=O)(OCCCC)OCCCC,0.035600000
+OC1=C(C=CC=C1)C2=CC=CC=C2,0.036100000
+C1=C(/C=C/C=O)C=CC(N(C)C)=C1,0.036700000
+ClC(C(Cl)Cl)(Cl)Cl,0.037200000
+CC(C)CC=O,0.037700000
+CCCCCCCCC#N,0.037700000
+C1(Br)=CSC=C1,0.038000000
+CCCCOC1=CC=CC=C1,0.038000000
+OC1=CC(C)=C(Cl)C=C1,0.038400000
+C1=C(Cl)C(Cl)=CC=C1NC(=O)CC,0.039400000
+CCCCCCCCCO,0.039500000
+CCCCCCCCN,0.040200000
+CCCCCCC(C)N,0.040200000
+C=CC(=O)OCCO,0.041400000
+CC(C)OC1=CC=CC=C1OC(=O)NC,0.042100000
+CCCSCCSCCC,0.042200000
+O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,0.042700000
+COC(=O)C1=CC=C(C(=O)OC)C=C1N,0.042700000
+O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,0.043500000
+OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1,0.044100000
+C1(C=O)=CC=C(C(C)C)C=C1,0.044700000
+NC1=C(Cl)C=CC=C1,0.045000000
+C1=C(Br)C(O)=C(Br)C=C1C#N,0.045500000
+C1=C(N)C=CC=C1OCC2=CC=CC=C2,0.045900000
+NC1=CC(Cl)=C(Cl)C=C1,0.046700000
+ClC1=C(C=CC(=C1)Cl)O,0.047500000
+OC1=CC=C(Cl)C=C1,0.047500000
+C1=C2C(=CC=C1)C=CC=C2,0.047900000
+CC(C)(C)C1=CC=C(OC(=O)NC)C=C1,0.048200000
+C1=CC=CC=C1C(C)C,0.052600000
+C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,0.053000000
+C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,0.053300000
+C1CCCCC1,0.053800000
+ClC1=CC(Cl)=CC=C1,0.054600000
+CC(C)SSC(C)C,0.055300000
+CSCCCCCCSC,0.056600000
+CCOC(=O)N(C(=O)OCC)C(=O)OCC,0.057000000
+OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.059200000
+C1(C=O)=C(Cl)C=CC=C1F,0.059300000
+OC1=C(C)C(C)=CC=C1C,0.060200000
+ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,0.060900000
+CCCCCC(=O)OCC,0.061700000
+O=P(OCC)(SCCSCC)OCC,0.061900000
+ClC1=C(C=CC=C1)Cl,0.064000000
+C1=CC(Cl)=CC=C1C(=O)OC,0.064000000
+CC1=C(C=CC(=C1)C)C,0.064200000
+C=CC(Cl)C(Cl),0.065400000
+CC(=O)C(C)CN(C)C,0.065800000
+O=CC1=CC=C([N+](=O)[O-])C=C1,0.066800000
+CC1=CNC2=C1C=CC=C2,0.067391147
+NC1=CC=C(CCCC)C=C1,0.068000000
+C1(Cl)=CC=C(Cl)C=C1C(=O)OC,0.068300000
+C1=C(C(=O)C)C(Cl)=CC(Cl)=C1,0.068900000
+C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2,0.077800000
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,0.078200000
+C1=CC=CC=C1C(=O)C2=CC=CC=C2,0.080700000
+OC1=CC=C(CCC)C=C1,0.080800000
+NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1,0.080800000
+CC1=CC=C(C)C=C1,0.083500000
+OC1=C(C=CC=C1)O,0.083700000
+[Na+].[N-]=[N+]=[N-],0.084000000
+C=C(C)C(C)=C,0.084100000
+OC1=CC=C(CC)C=C1,0.085100000
+NC1=C(C(C)C)C=CC=C1C(C)C,0.086300000
+OC1=CC=CC=C1Cl,0.088700000
+CCOC(=O)CCCCC(=O)OCC,0.089900000
+[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],0.090700000
+CCOC(=O)CC(=O)OCC,0.091800000
+O=CC1=CC=CC=C1,0.093000000
+C1(C=O)=C(O)C=C(O)C=C1,0.095000000
+C1(C=O)=C([N+]([O-])=O)C=CC=C1,0.095300000
+OC1=C(C)C=C(C)C=C1C,0.095400000
+CCC1=CC=CC=C1,0.098900000
+[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+],0.099100000
+ClC(=C(Cl)Cl)Cl,0.099500000
+N#CC1=C(Cl)C=CC=C1C,0.099600000
+N1=CC=C(C2=CC=CC=C2)C=C1,0.104000000
+CCCCCCCCO,0.104000000
+CCCCCCC1OC(=O)CC1,0.106000000
+C1C2C=CC1CC2,0.106000000
+CCCCCCCC(=O)C,0.107000000
+CCN(CC)C1=CC=CC=C1,0.110000000
+O=C(CC1C2)C(C2)(C1(C)C)C,0.112000000
+C=CCC1=CC=CC=C1O,0.112000000
+NC1=C(Cl)C=C([N+]([O-])=O)C=C1,0.116000000
+CC(C=O)CC,0.116000000
+ClC1=CC([N+](=O)[O-])=CC=C1,0.119000000
+C1=COC2=C1C=CC=C2,0.119000000
+Cl[C@@H]1CCCC[C@H]1Cl,0.120000000
+C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C,0.121000000
+C1(C=O)=C(OC)C=C(OC)C=C1,0.121000000
+ClC(C(Cl)Cl)Cl,0.121000000
+C1=CC=CC(O)=C1C(=O)OCC,0.122000000
+C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC,0.128000000
+OC1=C(C)C=CC=C1,0.129000000
+C1=C(Cl)C(O)=C(Cl)C=C1C#N,0.129000000
+CN(C)N,0.131000000
+C1=CC([N+](=O)[O-])=CC=C1C(=O)OC,0.131000000
+CC1=C(OC)C=CC=C1OC,0.133000000
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.133000000
+C1=CC(=CC=C1C=O)N(CC)CC,0.135000000
+OC1=C(C)C=C(C)C=C1,0.136000000
+CCN(CC)C1CCCCC1,0.138000000
+S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1,0.140000000
+CCC(C)C(C)C=O,0.140000000
+NC1=C([N+]([O-])=O)C=C(OCC)C=C1,0.143000000
+CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.143000000
+C(O)C#CC,0.144000000
+CCCCC=O,0.150000000
+ClC1=CC=CC=C1,0.150000000
+NC1=CC=C(F)C=C1,0.152000000
+N1=CC(C=O)=CC=C1,0.153000000
+OC1=CC=C(C)C=C1,0.153000000
+CC1=C(C)C=CC=C1,0.154000000
+C1=CC=CC=C1N(C2=CC=CC=C2)C=O,0.154000000
+CC(=O)OCCCC,0.155000000
+NC1=C(C(F)(F)F)C=C(F)C=C1,0.165000000
+NC13CC(CC(C3)C2)CC2C1,0.165000000
+CC(O)C#C,0.167000000
+NC1=CC(C(F)(F)F)=C(F)C=C1,0.168000000
+ClCCOC(=O)NC1CCCCC1,0.170000000
+C=C(C)C(=O)OCCOCC,0.175000000
+CCCCCC=O,0.175000000
+CC1=C(F)C=CC=C1,0.176000000
+ClCCCCCCl,0.179000000
+OC1=C(NC(=O)C)C=CC=C1,0.179000000
+C1=CC(C(C)(C)C)=CC=C1C(=O)N,0.180000000
+CCCSCCC,0.184000000
+C1(C=O)=CC=C(OCC)C=C1,0.187000000
+CC1=CC([N+](=O)[O-])=CC=C1,0.187000000
+C1(N)=CC=C(Cl)C=C1C#N,0.187000000
+CC(C=O)CCC,0.188000000
+C1=CN=CN1S(=O)(=O)C2=CC=C(C)C=C2,0.188000000
+CCCCCCCN,0.189000000
+CC(C)(C)CC(C)(C)N,0.190000000
+C1=CC=CC=C1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,0.193000000
+CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+],0.199000000
+CC(C)(C)SC(C)(C)C,0.199000000
+FC1=CC=C([N+](=O)[O-])C=C1,0.201000000
+NC1=C(F)C(F)=C(F)C(F)=C1F,0.203000000
+C=C(C)C(=O)OCC1OCCC1,0.204000000
+CCCC=O,0.204000000
+OC1=C([N+]([O-])=O)C=CC=C1[N+]([O-])=O,0.216000000
+C1=CC(N)=CC=C1C(=O)OCC,0.216000000
+CCC(CCCC)CO,0.217000000
+CCCCC(=O)CCCC,0.218000000
+C1=CC=CC=C1,0.225000000
+OC1=C(C=C(C=C1)N)[N+](=O)[O-],0.235000000
+CC=CC=CC,0.243000000
+NC1=CC=C(C=C1)Cl,0.246000000
+C1=CC=CC(=C1C(F)(F)F)C#N,0.247000000
+CCCCOCCCC,0.248000000
+C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1,0.251000000
+[C@H]1(CCCC[C@H]1O)C2=CC=CC=C2,0.252000000
+C1(C=O)=C(OC)C=C(OC)C(OC)=C1,0.252000000
+NC1=C(Cl)C=C(C)C=C1,0.254000000
+C1(OC)=CC(C=O)=CC(Br)=C1O,0.258000000
+C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.266000000
+BrCCCC,0.268000000
+C1=CC=CC=C1CN2CCNCC2,0.269000000
+C=CCNC1=CC=CC=C1,0.270000000
+C1(O)=CC(O)=CC=C1C(=O)OC,0.272000000
+CC1=C(NC=O)C=CC=C1Cl,0.275000000
+NC1=CC=C(Br)C=C1,0.276000000
+C(F)(F)(F)C1=CC(C#N)=CC=C1,0.279000000
+CN(C)CC1=CC=CC=C1,0.280000000
+CC(=O)CCCCCC,0.281000000
+C1=CC(C#N)=CC=C1C(=O)OC,0.290000000
+OCCN(CC)C1=CC(C)=CC=C1,0.295000000
+C=C(C)C(=O)OC(C)C,0.296000000
+O=C(C(C(C1C2)(C)C)(C2)C)C1Br,0.296000000
+CCCCCCCO,0.297000000
+O=C(OCC)C1=CC(N)=CC=C1.OS(C)(=O)=O,0.302000000
+C=CC(O)CCC,0.304000000
+CN(C)C1=CC=C(C=O)C=C1,0.306000000
+CNC1=CC=C(F)C=C1,0.307000000
+CC(=O)OCCOCC,0.319000000
+OC1=CC=C([N+](=O)[O-])C=C1,0.322000000
+BrCC(Br)CO,0.326000000
+ClC(=CCl)Cl,0.336000000
+OC1=CC=CC=C1,0.347000000
+C1=CC=C(CS(=O)CC2=CC=CC=C2)C=C1,0.348000000
+C#CC(CCC(C)C)(C)O,0.349000000
+CC(Cl)(Cl)Cl,0.355000000
+CCCN(CCC)CCC,0.355000000
+ClC(Cl)(C(C)(O)C)Cl.ClC(Cl)(C(C)(O)C)Cl.[H]O[H],0.362000000
+CN(C)C1=CC=C(C)C=C1,0.362000000
+CCNC1=CC(C)=CC=C1,0.366000000
+CC1=CC=CC=C1,0.368000000
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O,0.377000000
+C1(C#N)=CC=CC=C1C,0.382000000
+C1CC(CCC1(N)C)C(C)(N)C,0.383000000
+C=CC(O)CC=C,0.388000000
+ClCC(Cl)CCl,0.391000000
+CCSCCSCC,0.401000000
+C1=CC=CC=C1CCC(C)(C)O,0.404000000
+O=C1C3CC2CC1CC(C3)C2,0.405000000
+ClCCCCCl,0.406000000
+O[C@H]1[C@@]([C@@](C)2C)(C)CC[C@H]2C1,0.410000000
+OC(C)CC#C,0.417000000
+C1(O)=CC(OC)=CC=C1C(=O)C,0.418000000
+CCNCC1=CC=CC=C1,0.422000000
+C1=CC=CC=C1S(=O)C2=CC=CC=C2,0.432000000
+C1(C=O)=C(C)C=CC=C1,0.440000000
+C1=CC=C(Br)C=C1C(=O)N,0.463000000
+C1(Cl)=CC(Cl)=CC=C1C(=O)N,0.503000000
+COCCCNCC1=CC(OC)=C(OC)C(OC)=C1,0.505000000
+C(O)CC#C,0.515000000
+O=CC1=CC(OCC)=C(O)C=C1,0.527000000
+CN(C1=CC=CC=C1)C,0.529000000
+BrCCC,0.547000000
+C1(C=O)=CC(OC)=C(O)C=C1,0.551000000
+CCCCCCN,0.559000000
+C1=CC=CC=C1C(=O)C2=CC=NC=C2,0.562000000
+C(=O)N(CCCC)CCCC,0.568000000
+CCN(CC)C(=O)C1=CC=CC(C)=C1,0.575000000
+CC(=O)OCCC,0.587000000
+ClC(Cl)Cl,0.592000000
+OC1=CC(OC)=CC=C1,0.596000000
+N1=CC=CC2=C1C=CC=C2,0.602000000
+NC1=CC=C(CC)C=C1,0.602000000
+ClC(CCl)Cl,0.612000000
+C(O)C#CC(O),0.623000000
+CCCCCCCCC(=O)O,0.657000000
+CC2(C)OC1(C)CCC2CC1,0.661000000
+ClCCO,0.667000000
+N1=C(C)C=CC(CC)=C1,0.669000000
+O=C(CC/C=C(C)/C)C,0.679000000
+C1COC2=CC=CC=C12,0.680000000
+CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.707000000
+BrC1=C(C)NC(=O)N(C(C)CC)C1=O,0.712000000
+C1(O)=CC=CC=C1C(=O)N,0.736000000
+O1C(C)=CC=C1C,0.740000000
+CC=O,0.767000000
+CC(C1=CC=CC=C1)(O)C#C,0.773000000
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.778000000
+ClC1=CC=CC=[N+]1C.[I-],0.779000000
+C1(OC)=CC=CC=C1C(=O)N,0.794000000
+C1=CC([N+]([O-])=O)=CC=C1C(=O)N,0.801000000
+C1=CN=CC=C1CCC2=CC=NC=C2,0.820000000
+CN(CCCCl)C.[H]Cl,0.841000000
+COC1=CC=C(OC)C=C1,0.847000000
+CC(=O)C(C)(C)C,0.869000000
+COC1=CC=C(C=C1)O,0.886000000
+C1=COC=C1,0.896000000
+ClCCN1CCCC1.[H]Cl,0.900000000
+O=[N+](C1=CC=C(C=C1)N)[O-],0.905000000
+C[N+](C1=CC=CC=C1)(C)C.[I-],0.924000000
+C(C(=O)O)[N+]1(=CC=CC=C1).[Cl-],0.933000000
+C1=CC=C(NC)C=C1,0.933000000
+C1(OC)=C(OC)C(OC)=CC=C1C(=O)C,0.947000000
+NCC1=CC=CC=C1,0.952000000
+CCCCCCO,0.956000000
+O=[N+](C1=CC=CC=C1)[O-],0.967000000
+C1=CC(=CC=C1N)C(=O)CC,0.979000000
+ClCCCCl,0.982000000
+CC1=CC(Cl)=NC(N)=N1,0.982000000
+C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC,1.003000000
+N1=C(N)C=CC(Br)=C1,1.023000000
+N1=C(N(C)C)C=CC=C1,1.040000000
+N1=C(O)C(C#N)=C(C)C=C1C,1.060000000
+N1=CC=CC(=C1)CCCO,1.093000000
+CC(Cl)CCl,1.124000000
+NC1=CC=CC=C1,1.130000000
+BrCC1OCCCC1,1.145000000
+CCCCCC(=O)C,1.147000000
+OC1=C([N+]([O-])=O)C=CC=C1,1.150000000
+C(F)(F)(F)CO,1.190000000
+N1=C([N+]([O-])=O)C(O)=CC=C1,1.192000000
+N1=CC=CC=C1,1.262000000
+CN1C(C(=O)C)=CC=C1,1.275000000
+CC=NO,1.287000000
+CC1(C)CCC(C)(C)O1,1.310000000
+C1=CC=CC=C1C(=O)C,1.348000000
+CC(=O)CC(=O)C,1.348000000
+ClCCCl,1.374000000
+OCCN(C(C)C)C(C)C,1.384000000
+N1=CC=C(C(=O)C)C=C1,1.387000000
+CC(=O)CCC(C)C,1.392000000
+CC(C)C(O)C(C)C,1.403000000
+C(F)(F)(F)C(O)C(F)(F)(F),1.452000000
+CCOP(=O)(CC1=CC=CC=C1)OCC,1.472000000
+NC1=CC=C(C)C=C1,1.493000000
+N1=CC(C)=CC=C1,1.546000000
+N1=C(O)C=CC=C1Cl,1.652000000
+C=C(C)C(=O)OCCO,1.744000000
+[H]Cl.C1=CC=CC=C1CC2=NCCN2,1.800000000
+N1=C(C)C=CC=C1Cl,1.819000000
+C#CC(C)(O)C(C)C,1.828000000
+ON=C1CCCCC1,1.838000000
+C(Cl)(Cl)C(=O)N,1.883000000
+N1=C(C(=O)O)C=CC=C1C(=O)O,1.927000000
+C(Cl)(Cl)(Cl)CO,2.001000000
+CCCCCN,2.031000000
+O[C@H]1[C@H](CC2)C[C@H]2C1,2.033000000
+C1CCCC(C#C)(O)C1,2.061000000
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,2.080000000
+CC(=O)CCCN(CC)CC,2.137000000
+C#CCN(CC#C)CC#C,2.256000000
+CCOC(OCC)CN(C)CC(OCC)OCC,2.411000000
+C1(Cl)=CC=CC(Cl)=C1C(=O)N,2.468000000
+C1=CC=CC=C1OCCO,2.490000000
+OC(C)CCl,2.591000000
+CC(=O)OCC,2.610000000
+N1=C(Br)C(O)=CC=C1,2.695000000
+CC/C=C/CCO,2.706000000
+C=CCC#N,2.713000000
+CCCCCC(O)=O,2.755000000
+O=C(OC(C)(C)C)C,2.815000000
+C1=C(C(=O)C)C=C(N)C=C1,2.826000000
+C1(N)=CC=CC=C1C(=O)N,2.901000000
+N1C=CC=C1,3.130000000
+CC(C)C(C)N,3.258000000
+C1(=CC=CC=C1)C(=O)[O-].[Na+],3.359000000
+N1CC(C)OC(C)C1,3.360000000
+CC1=NC=CN1,3.483000000
+CC(C)(O)C(F)(C(F)F)F,3.635000000
+NCCN,3.661000000
+CCCCN,3.664000000
+CCC(N)C,3.760000000
+CC\C=C/CCO,3.804000000
+N1=C(CC)C=CC=C1,3.864000000
+N#CCCCCCCC#N,3.877000000
+ClCCl,3.885000000
+CC1=C(C)OC(C)=N1,4.040000000
+C1=CC=CC=C1N(CCO)CCO,4.056000000
+[N+](C)(C)(C)C.[Cl-],4.215000000
+CCCCC(=O)C,4.273000000
+N1=CC=C(C)C=C1,4.327000000
+N1=C(Cl)C(O)=CC=C1,4.801000000
+CC(=O)OC,4.819000000
+CCCN,5.211000000
+CC(=O)CC(C)C,5.212000000
+CCCCCO,5.355000000
+C1(=CC=C(C=C1)O)NC(C)=O,5.385000000
+CC(C)(C)CN,5.449000000
+C1=CC=CC=C1C(=O)N,5.460000000
+O=C1CCCCC1,6.327000000
+CCC(O)(C)CC,6.577000000
+N1=C(C#N)C=CC=C1,6.973000000
+COCCN,6.976000000
+C1CCCCC1O,7.029000000
+OC1=CC(NC(=O)C)=CC=C1,7.475000000
+CC(OC)(C)C,7.623000000
+NC1=NN=C(C)C(C)=N1,7.668000000
+CC(C)OC(C)C,7.693000000
+N1=C(O)C=CC(Cl)=C1,8.800000000
+N1=C(C)C=CC=C1,9.632000000
+C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-],9.670000000
+CCC(C)=NO,9.676000000
+CC(=O)C(C)C,10.030000000
+CCNCC,11.690000000
+C#CC(O)(C)CC,12.430000000
+[O-]C(C1=CC=CC=C1O)=O.[Na+],12.500000000
+NCC(N)C,13.630000000
+CCCC(=O)C,14.400000000
+CCN(CCO)CC,15.190000000
+C(CN(C1)C2)N(C1)C2,15.420000000
+NCCCN1CCN(CCCN)CC1,15.470000000
+NCCCN,16.050000000
+CCNCCO,16.600000000
+CC1=COC=N1,16.730000000
+NCCN1CCNCC1,16.950000000
+N#CCCCCC#N,17.850000000
+CCC(=O)CC,17.880000000
+OCC(C)C,19.290000000
+OCCN1CCOCC1,20.660000000
+N1CC(C)NCC1,22.360000000
+C1C(=O)N(CC)C(=S)N(CC)C1=O,22.520000000
+CN1CCNCC1,22.960000000
+CCCCO,23.340000000
+CCC#N,27.600000000
+C1CCCO1,29.960000000
+OC(C)CN,33.550000000
+OCCN,33.890000000
+O(CC)CC,34.500000000
+CC(O)(C)C#C,39.110000000
+CC#N,40.050000000
+CCC(=O)C,44.660000000
+OCCNCCO,44.800000000
+OCCN1CCNCC1,49.240000000
+CC(O)CC,49.510000000
+CCC([O-])=O.[Na+],49.860000000
+NC(=O)OCC,58.800000000
+C1OCOCO1,66.050000000
+OCCC,75.700000000
+OCCN(CCO)CCO,79.090000000
+O=S(C1=CC=CC=C1C([N-]2)=O)2=O.[Na+].[O],82.000000000
+O=C(CC(=O)C1)CC1(C)C,82.040000000
+CC(C)(C)O,86.480000000
+C[C@](CC(O)C)(C)O,90.540000000
+C1COCCO1,116.900000000
+CC(=O)C,123.000000000
+CC1(C)OCC(CO)O1,126.400000000
+CC1(C)NC(=O)NC1=O,128.500000000
+OC(C)C,144.000000000
+CCOCCOCCO,197.500000000
+CCO,319.000000000
+C1N2CN3CN(C2)CN1C3,355.200000000
+CS(=O)C,435.000000000
+OCCOCCOCCO,458.800000000
+OCCOCCO,708.600000000
+CO,917.000000000