lazar 0.0.4 → 0.0.5
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- checksums.yaml +4 -4
- metadata +18 -65
- data/.gitignore +0 -10
- data/.yardopts +0 -4
- data/Gemfile +0 -2
- data/LICENSE +0 -674
- data/README.md +0 -44
- data/Rakefile +0 -1
- data/VERSION +0 -1
- data/ext/lazar/Makefile +0 -5
- data/java/CdkDescriptorInfo.class +0 -0
- data/java/CdkDescriptorInfo.java +0 -22
- data/java/CdkDescriptors.class +0 -0
- data/java/CdkDescriptors.java +0 -141
- data/java/Jmol.jar +0 -0
- data/java/JoelibDescriptorInfo.class +0 -0
- data/java/JoelibDescriptorInfo.java +0 -15
- data/java/JoelibDescriptors.class +0 -0
- data/java/JoelibDescriptors.java +0 -60
- data/java/Rakefile +0 -15
- data/java/cdk-1.4.19.jar +0 -0
- data/java/joelib2.jar +0 -0
- data/java/log4j.jar +0 -0
- data/lazar.gemspec +0 -29
- data/lib/SMARTS_InteLigand.txt +0 -983
- data/mongoid.yml +0 -8
- data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
- data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
- data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
- data/test/data/EPAFHM.csv +0 -618
- data/test/data/EPAFHM.medi.csv +0 -100
- data/test/data/EPAFHM.mini.csv +0 -22
- data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
- data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
- data/test/data/ISSCAN-multi.csv +0 -59
- data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
- data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
- data/test/data/acetaldehyde.sdf +0 -14
- data/test/data/boiling_points.ext.sdf +0 -11460
- data/test/data/cpdb_100.csv +0 -101
- data/test/data/hamster_carcinogenicity.csv +0 -86
- data/test/data/hamster_carcinogenicity.mini.bool_float.csv +0 -11
- data/test/data/hamster_carcinogenicity.mini.bool_int.csv +0 -11
- data/test/data/hamster_carcinogenicity.mini.bool_string.csv +0 -11
- data/test/data/hamster_carcinogenicity.mini.csv +0 -11
- data/test/data/hamster_carcinogenicity.ntriples +0 -618
- data/test/data/hamster_carcinogenicity.sdf +0 -2805
- data/test/data/hamster_carcinogenicity.xls +0 -0
- data/test/data/hamster_carcinogenicity.yaml +0 -352
- data/test/data/hamster_carcinogenicity_with_errors.csv +0 -88
- data/test/data/kazius.csv +0 -4070
- data/test/data/multi_cell_call.csv +0 -1067
- data/test/data/multi_cell_call_no_dup.csv +0 -1057
- data/test/data/multicolumn.csv +0 -8
- data/test/data/rat_feature_dataset.csv +0 -1179
- data/test/data/wrong_dataset.csv +0 -8
@@ -1,436 +0,0 @@
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STRUCTURE_SMILES,TD50_Mouse_mmol
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ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485
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ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366
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CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,0.000077
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OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146
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N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000317
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CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,0.000328
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ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.000437
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9
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OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000491
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10
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BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,0.000529
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11
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N(NC)C.[H]Cl.[H]Cl,0.000857
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O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,0.000955
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[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00103
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S=P(N1CC1)(N1CC1)N1CC1,0.00118
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NC(=O)OC=C,0.00142
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ClCOCCl,0.00158
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ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,0.00184
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CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,0.00189
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ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.002
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ClC(C1=CC=CC=C1)(Cl)Cl,0.00203
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CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,0.00216
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[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],0.00222
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Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,0.00234
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Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0.00239
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CN(N=O)C,0.00255
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ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00266
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CC/C(=C/CC)[N+](=O)[O-],0.00268
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O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,0.00269
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O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,0.0028
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ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,0.00324
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ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,0.00334
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ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,0.00348
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O=NN1CCCCCC1,0.00412
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Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,0.00418
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OCCNN,0.00522
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O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0053
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[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,0.00564
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C[Hg]Cl,0.00578
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O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.00584
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ClCC(Cl)CCl,0.00593
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ClC#CCl,0.00605
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O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,0.00606
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O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],0.00607
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NC1=CC=C(C=C1)C2=CC=C(C=C2)F,0.00609
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O=C(N(CCO)N=O)N,0.00615
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O=NN1CCCC1,0.00678
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O=NN(CCCC)CCCC,0.00689
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CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,0.00779
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O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.00824
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O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.00825
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C1CN1,0.00875
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O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,0.00941
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O=NN1CCCCC1,0.0114
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BrC(CCl)CBr,0.0115
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CN(C(=O)N)N=O,0.0119
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ClC/C=C/CCl,0.0122
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NC1=CC=C(C=C1)C2=CC=CC=C2,0.0124
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C1=CC(=CC=C1COCCl)COCCl,0.0132
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C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.0138
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N=C(N(N=O)C)N[N+](=O)[O-],0.0138
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C(C(COCCl)OCCl)OCCl,0.0145
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CCCCC/C=N/N(C=O)C,0.0149
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CC(C/C=N/N(C=O)C)C,0.0157
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ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0158
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O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,0.0159
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O=C1CCO1,0.0172
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N=C(N(CC)N=O)N[N+]([O-])=O,0.0176
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CN(N)C=O,0.0185
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69
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N(C)[N+].S(=O)(=O)([O-])O,0.0189
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ClCCN[P]1(=O)OCCCN1CCCl,0.0194
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S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,0.02
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C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,0.0211
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[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,0.0212
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ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.0214
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ClCCN(CCCl)[P]1(=O)NCCCO1,0.0228
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O=C1C(=CNC(=O)N1)F,0.0228
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Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0228
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NC3=CC1=C(C=C3)OC2=C1C=CC=C2,0.0231
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CCCC/C=N/N(C=O)C,0.0241
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O=NN1CCN(N=O)CC1,0.025
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CC=NN(C)C=O,0.0251
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CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.026
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CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0265
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N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0272
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C(COCCl)OCCl,0.0291
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O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0.0317
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[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,0.0322
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[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0325
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C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.034
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93
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O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0357
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ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.0361
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NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0373
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ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,0.0377
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98
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O=[O+1][O-1],0.0392
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99
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ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0393
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100
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BrCCBr,0.0397
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C1=COC=C1,0.04
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O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,0.0408
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103
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O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,0.0412
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104
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CCCCCNN.[H]Cl,0.0423
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105
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[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0425
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O=[Mo](=O)=O,0.0426
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107
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NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0437
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NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0449
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109
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NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.045
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CC1=CC(=C(C=C1C)N)C,0.0453
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111
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O=C1C=CC(=O)C=C1,0.0469
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112
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O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0484
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113
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N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.049
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114
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O=C(N(C)C)Cl,0.0499
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ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,0.0509
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O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,0.0525
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C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,0.0548
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OS(=O)(=O)O.NN,0.0583
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O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,0.059
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NC1=CC=C(OC2=CC=C(N)C=C2)C=C1N,0.0618
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121
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C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,0.0623
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122
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CN(C)N,0.0659
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123
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CC=CCl,0.066
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124
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CCNN.[H]Cl,0.0679
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O=C(C1=CC=CC=C1)NN,0.0704
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S(CC)(=O)(=O)C1C2=C(C(=CC=1)S(N)(=O)=O)C=CC=C2,0.0705
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N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,0.0712
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NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0725
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NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,0.073
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130
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C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,0.0766
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131
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C1(C(=CC=C(C=1)C)N)C.[H]Cl,0.0787
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132
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ClCCOCCCl,0.0818
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[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0824
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134
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NN(C=O)CCC,0.0861
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135
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[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.0863
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|
-
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0864
|
137
|
-
N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.0869
|
138
|
-
C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0883
|
139
|
-
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.0888
|
140
|
-
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0901
|
141
|
-
NN,0.0914
|
142
|
-
NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],0.0916
|
143
|
-
C=C(Cl)C=C,0.0923
|
144
|
-
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0956
|
145
|
-
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0959
|
146
|
-
Cl.CCCCNN,0.0971
|
147
|
-
CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,0.0988
|
148
|
-
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,0.0989
|
149
|
-
C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,0.1
|
150
|
-
COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,0.101
|
151
|
-
O=NN(C)C1=NC=NC2=C1N=CN2,0.101
|
152
|
-
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.106
|
153
|
-
NC1=CC=C(C2=CC=C(N)C=C2)C=C1,0.108
|
154
|
-
O(C)c1cc(CC=C)ccc1OC,0.108
|
155
|
-
C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.109
|
156
|
-
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,0.114
|
157
|
-
C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.117
|
158
|
-
CC(=S)N,0.117
|
159
|
-
[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.118
|
160
|
-
C=CC#N,0.119
|
161
|
-
C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.119
|
162
|
-
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,0.12
|
163
|
-
ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.122
|
164
|
-
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,0.123
|
165
|
-
OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,0.125
|
166
|
-
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,0.125
|
167
|
-
N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,0.127
|
168
|
-
N=C(N)NCCC[C@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)C=O,0.131
|
169
|
-
CC(=O)NN,0.133
|
170
|
-
CC(C=O)Cl,0.139
|
171
|
-
N(C1=CC=CC=C1)NC2=CC=CC=C2,0.141
|
172
|
-
C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.144
|
173
|
-
C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,0.145
|
174
|
-
C(=C/C=O)\[O-].[Na+],0.15
|
175
|
-
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,0.15
|
176
|
-
C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.153
|
177
|
-
O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.155
|
178
|
-
CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.156
|
179
|
-
C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.159
|
180
|
-
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.161
|
181
|
-
CNN,0.164
|
182
|
-
C\C(C)=C/Cl,0.165
|
183
|
-
N(N)(CCCC)C=O,0.166
|
184
|
-
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.168
|
185
|
-
S=C(N(CCO)CCO)[S-].[K+],0.172
|
186
|
-
C=CF,0.176
|
187
|
-
N(NCC=C)CC=C.[H]Cl.[H]Cl,0.183
|
188
|
-
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,0.183
|
189
|
-
S=C(N(CC)CC)SCC(=C)Cl,0.189
|
190
|
-
NC(=O)OCC,0.19
|
191
|
-
CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,0.192
|
192
|
-
ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,0.196
|
193
|
-
O=C(C1=CC=NC=C1)NN,0.198
|
194
|
-
O=C(OC)C1=CCCN(C)C1.[H]Cl,0.206
|
195
|
-
N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.206
|
196
|
-
C1=COC2=C1C=CC=C2,0.212
|
197
|
-
N(NCCCC)CCCC.Cl.Cl,0.213
|
198
|
-
ClC(Cl)(Cl)Cl,0.218
|
199
|
-
NC1=C(C=CC(=C1)N)C,0.219
|
200
|
-
[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,0.222
|
201
|
-
ClC(C(Cl)Cl)Cl,0.228
|
202
|
-
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.229
|
203
|
-
S=C1NCCN1,0.23
|
204
|
-
O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.23
|
205
|
-
NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,0.233
|
206
|
-
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,0.234
|
207
|
-
NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,0.238
|
208
|
-
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],0.241
|
209
|
-
ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.243
|
210
|
-
C=CC=C,0.257
|
211
|
-
O=C(NCO)C=C,0.263
|
212
|
-
N(N)(CC=C)CC=C,0.264
|
213
|
-
NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,0.265
|
214
|
-
C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.265
|
215
|
-
NC1C=CC2=C(N=1)NC3=CC=CC=C23,0.272
|
216
|
-
NC1=CC2=C(C=CC=C2)C=C1,0.275
|
217
|
-
ClC(C(Cl)Cl)(Cl)Cl,0.283
|
218
|
-
NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,0.285
|
219
|
-
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,0.289
|
220
|
-
CS(=O)(=O)OC,0.289
|
221
|
-
ClC(Cl)Br,0.291
|
222
|
-
C1(N=CNN=1)N,0.301
|
223
|
-
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.308
|
224
|
-
N1=CC=CC=C1,0.308
|
225
|
-
NN(CCCC)CCCC,0.313
|
226
|
-
O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.313
|
227
|
-
C=CCNN.HCl,0.315
|
228
|
-
C=CCC1=CC=C2C(=C1)OCO2,0.316
|
229
|
-
O=P(OC=C(Cl)Cl)(OC)OC,0.319
|
230
|
-
Br(=O)(=O)[O-].[K+],0.322
|
231
|
-
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.338
|
232
|
-
C1(NNC(C)=O)=CC=CC=C1,0.341
|
233
|
-
C1(=C(C(=C(C(=C1N)F)N)F)F)F.[H]Cl.[H]Cl,0.341
|
234
|
-
C=CCl,0.349
|
235
|
-
C=CCC1=CC=C(C=C1)OC,0.35
|
236
|
-
C1(=C(C(=C(C=C1)C(C)=O)O)CCC)OCCCCC2NN=NN=2,0.352
|
237
|
-
C=CC(C1=CC=C(C=C1)OC)O,0.352
|
238
|
-
C=C(Cl)Cl,0.357
|
239
|
-
ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.363
|
240
|
-
C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,0.371
|
241
|
-
NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,0.376
|
242
|
-
OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],0.39
|
243
|
-
NC1=CC(=CC=C1OC)C,0.396
|
244
|
-
OC(C=C)C1=CC=C2OCOC2=C1,0.4
|
245
|
-
ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],0.405
|
246
|
-
NNCCC.[H]Cl,0.411
|
247
|
-
ClC(CCl)Cl,0.412
|
248
|
-
NC(=S)C1=CC(=NC=C1)CC,0.417
|
249
|
-
O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,0.425
|
250
|
-
CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,0.427
|
251
|
-
O=C1NC(=S)NC=C1,0.429
|
252
|
-
C1(=CC=CC=C1)CNN.[H]Cl.[H]Cl,0.437
|
253
|
-
NC(CCSCC)C(=O)O,0.437
|
254
|
-
O=C(CC(C)C)OCC=C,0.442
|
255
|
-
Cl\C=C\CCl,0.447
|
256
|
-
O=CCCl,0.46
|
257
|
-
OCC1CO1,0.468
|
258
|
-
NC1=CC=CC2=C1C=CC=C2,0.47
|
259
|
-
CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.472
|
260
|
-
ClCC1=CC=CC=C1,0.486
|
261
|
-
NNC1=CC=CC=C1.[H]Cl,0.493
|
262
|
-
NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,0.504
|
263
|
-
Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0.505
|
264
|
-
C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.51
|
265
|
-
OCC(CO)(CBr)CBr,0.523
|
266
|
-
O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,0.528
|
267
|
-
C1C(OC(O1)C(C)I)CO,0.535
|
268
|
-
C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,0.538
|
269
|
-
C1(=CC=C(Cl)C=C1)N.[H]Cl,0.546
|
270
|
-
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,0.547
|
271
|
-
CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C,0.547
|
272
|
-
C1(=CC=C(N)C=C1)C.[H]Cl,0.581
|
273
|
-
[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.584
|
274
|
-
ClC(C(O)O)(Cl)Cl,0.604
|
275
|
-
O=CNN,0.606
|
276
|
-
OCCBr,0.609
|
277
|
-
ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,0.623
|
278
|
-
[Se]=S,0.624
|
279
|
-
ClC(Br)Br,0.667
|
280
|
-
OCCN(CCO)CCO,0.67
|
281
|
-
O=C1OC2=C(C=CC=C2)C=C1,0.705
|
282
|
-
F/C(F)=C(\F)F,0.719
|
283
|
-
C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,0.726
|
284
|
-
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,0.733
|
285
|
-
CCCC1=CC2=C(C=C1)OCO2,0.761
|
286
|
-
NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],0.788
|
287
|
-
NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,0.8
|
288
|
-
CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,0.814
|
289
|
-
O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,0.837
|
290
|
-
CC(=C)CCl,0.858
|
291
|
-
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,0.86
|
292
|
-
CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,0.875
|
293
|
-
OC(=O)C(Cl)Cl,0.923
|
294
|
-
ClC(Cl)Cl,0.93
|
295
|
-
[N+](=O)([O-])c1ccccc1C,0.933
|
296
|
-
ClC(=C(Cl)Cl)Cl,0.953
|
297
|
-
C=CC1CCC=CC1,0.98
|
298
|
-
C12C3=C(C=CC=C3)NC1=CC=CC=2,0.981
|
299
|
-
C1C(C2=CC=CC=C2)O1,0.982
|
300
|
-
O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],0.984
|
301
|
-
N(NC(CC[C@H](N)C(=O)O)=O)C1C=CC(=CC=1)C(=O)O,0.985
|
302
|
-
C1=CC=CC=C1,0.992
|
303
|
-
ClC1=C(C=CC=C1)[N+](=O)[O-],0.996
|
304
|
-
NC1=C2C(=CC=C1)C(=CC=C2)N,1.02
|
305
|
-
NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,1.04
|
306
|
-
Cl\C=C\CCl,1.06
|
307
|
-
ClC(CCl)(Cl)Cl,1.08
|
308
|
-
NC(=O)NNC1=CC=CC=C1,1.09
|
309
|
-
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,1.11
|
310
|
-
CC(CCl)OC(C)CCl,1.12
|
311
|
-
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,1.14
|
312
|
-
COC1=C(C=CC=C1)[N+](=O)[O-],1.16
|
313
|
-
NC2=C(O)C=C(C=C2)C(C=C1O)=CC=C1N.Cl.Cl,1.22
|
314
|
-
O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,1.25
|
315
|
-
C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,1.27
|
316
|
-
C1=C2C(=CC=C1)C=CC=C2,1.27
|
317
|
-
NC1=C(C=C(C=C1Cl)Cl)Cl,1.32
|
318
|
-
N(NC(C)=O)C1=CC=C(C=C1)CO,1.34
|
319
|
-
NC(=O)NC1=CC=C(C=C1)C,1.37
|
320
|
-
NC1=CC(=CC=C1C)Cl,1.38
|
321
|
-
ClCCCl,1.39
|
322
|
-
C1(=CC=CN=C1)CCl.[H]Cl,1.4
|
323
|
-
ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.43
|
324
|
-
O=C=NC1=CC(N=C=O)=CC=C1C,1.44
|
325
|
-
C1CO1,1.45
|
326
|
-
C=O,1.46
|
327
|
-
C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],1.49
|
328
|
-
NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,1.58
|
329
|
-
C=CCOCC1CO1,1.59
|
330
|
-
O=C(C1=CC=CN=C1)NN,1.66
|
331
|
-
N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,1.72
|
332
|
-
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371
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372
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CC(=C)C=C,4.02
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STRUCTURE_SMILES,TD50_Rat_mmol
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84
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ClC/C=C/CCl,0.00238
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85
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CN(N=O)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,0.00242
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86
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88
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CC1SC(SC(N1N=O)C)C,0.00251
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89
|
-
N(CCCCO)(CCCC)N=O,0.00262
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90
|
-
NC(=O)N(CC=C)N=O,0.00264
|
91
|
-
O=C1OC(O)C(C(Cl)Cl)=C1Cl,0.00268
|
92
|
-
OC1=C(C([O-])=O)C=C(N=NC2=CC=C(C3=CC=C(N=NC4=C([O-])C(/N=N/C(C=C(S([O-])(=O)=O)C=C5)=C5[O-])=CC=C4O)C=C3)C=C2)C=C1.[Na+].[Na+].[Cu+2],0.00272
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94
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NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,0.00282
|
95
|
-
ClCCN[P]1(=O)OCCCN1CCCl,0.00283
|
96
|
-
ClC13C5(Cl)C2(Cl)C4C(Cl)(C(Cl)(Cl)C12Cl)C3(Cl)C4(Cl)C5(Cl)Cl,0.00286
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97
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O=C1O[C@@H]3CCN2C\C=C(\COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@@H]23,0.00289
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98
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ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.00295
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99
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O=C(N(CCCCCC)N=O)N,0.00296
|
100
|
-
O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O,0.00299
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101
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-
O=NN(CC(=O)C)CC(=O)C,0.0031
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102
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-
NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1,0.00312
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103
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ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0032
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104
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-
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O,0.00321
|
105
|
-
O=C(N(CC)N=O)NCCO,0.00324
|
106
|
-
ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00324
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107
|
-
NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,0.00328
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108
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C1N(C(OC1)=O)N=O,0.00332
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109
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O=C(N(CCCCC)N=O)N,0.00349
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110
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O=C(N(CCO)N=O)NCC,0.00349
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111
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O=C(N(CCCC)N=O)N,0.00356
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112
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CN(N=O)C(=O)NCCC[C@H](N)C(O)=O,0.00361
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113
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[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00363
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114
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N(CC=C)(CCO)N=O,0.00377
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115
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C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.00379
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116
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O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0039
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117
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O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1,0.00404
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118
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NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,0.0041
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119
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CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.00413
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120
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O=C(N(CC(C)O)N=O)NCCCl,0.00416
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121
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[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,0.00424
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122
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O=NN(CCCC)CCCC,0.00437
|
123
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CC(NC1=CC=C(C2=CC=C(F)C=C2)C=C1)=O,0.00441
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124
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[N+](CCCl)(CCCl)(C)[O-],0.00444
|
125
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C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0.00453
|
126
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O=C1[C@H](OC(\C(C[C@@]([H])(C)[C@](C)2O)=C/C)=O)CCN(C)C/C=C1/COC2=O,0.00465
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128
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CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+],0.00468
|
129
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NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl,0.00476
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130
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O=C(N(C)N=O)NC1=NC2=C(S1)C=CC=C2,0.00478
|
131
|
-
N(CC(CO)O)(C)N=O,0.00482
|
132
|
-
C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,0.00499
|
133
|
-
CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12,0.00501
|
134
|
-
CN(N=O)C1=C(C(NC)=O)N(C)C=N1,0.00507
|
135
|
-
N(CC(CO)O)(CC=C)N=O,0.00515
|
136
|
-
O=NN(CC(C)O)CC(C)O,0.00522
|
137
|
-
O=C(N(CCCCC)N=O)OCC,0.00537
|
138
|
-
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.00546
|
139
|
-
N=C(N(N=O)C)N[N+](=O)[O-],0.00546
|
140
|
-
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,0.00549
|
141
|
-
C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,0.00556
|
142
|
-
CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,0.00559
|
143
|
-
N#CN(C)N=O,0.00564
|
144
|
-
C1=COC=C1,0.00582
|
145
|
-
O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1,0.00584
|
146
|
-
OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,0.00591
|
147
|
-
[O-][N+](C=C2)=CC=C2/N=N/C1=CC=C(N(CC)CC)C=C1,0.00603
|
148
|
-
ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.00603
|
149
|
-
[O-][N+](=O)N(C)C,0.00607
|
150
|
-
N(CC(C)O)(CC=C)N=O,0.00608
|
151
|
-
N(CCCCCCCCCC)(C)N=O,0.00629
|
152
|
-
C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C,0.00634
|
153
|
-
N(CCCCCCCCCCCCCC)(C)N=O,0.00643
|
154
|
-
O=C(N(CCCO)N=O)N,0.00665
|
155
|
-
O=C(CCCN(C)N=O)O,0.00672
|
156
|
-
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.00681
|
157
|
-
N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,0.00683
|
158
|
-
N(CC(C)O)(CCO)N=O,0.00688
|
159
|
-
CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,0.00703
|
160
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N1/C(=N\C2=C(C1=S)N=CN2[C@]3(C([C@@]([C@](O3)(CO)[H])(O)[H])([H])[H])[H])N,0.00741
|
161
|
-
N=C(N(CCC)N=O)N[N+](=O)[O-],0.00748
|
162
|
-
NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,0.0077
|
163
|
-
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,0.00778
|
164
|
-
O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C,0.00781
|
165
|
-
C1=CC(=CC=C1N(C)N=O)N=O,0.00787
|
166
|
-
O=NN1CCCC1,0.00798
|
167
|
-
BrCCBr,0.00809
|
168
|
-
NC(=O)N(CC)N=O,0.0081
|
169
|
-
ClCCN(CCCl)[P]1(=O)NCCCO1,0.00846
|
170
|
-
C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,0.00871
|
171
|
-
O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],0.00902
|
172
|
-
ClCC(Cl)CCl,0.00916
|
173
|
-
NC1=CC=C(C2=CC=C(N)C=C2)C=C1,0.00939
|
174
|
-
N/1C(N(\C=C\1)C)=S,0.00999
|
175
|
-
CN(CCCCCCCCCCC)N=O,0.0111
|
176
|
-
[Hg+2].[Cl-].[Cl-],0.0115
|
177
|
-
O=C(C)CN(N=O)CCO,0.0123
|
178
|
-
CN(CCO)N=O,0.0124
|
179
|
-
O=NN1CCCCC1,0.0125
|
180
|
-
ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0135
|
181
|
-
NC1=CC=C2C3=C(C=CC=C3)OC2=C1,0.0135
|
182
|
-
O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-],0.0135
|
183
|
-
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0136
|
184
|
-
NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0136
|
185
|
-
CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,0.0137
|
186
|
-
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,0.014
|
187
|
-
NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0141
|
188
|
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N(N(CCCO)C)=O,0.0141
|
189
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O=S(N1C[C@@H](C)C[C@H](C1)C)(C2=CC(C(O)=O)=C(Cl)C=C2)=O,0.0146
|
190
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CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,0.0147
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191
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-
C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,0.0147
|
192
|
-
CN(C)/N=N/C1=CC=CC=C1,0.0155
|
193
|
-
O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.0157
|
194
|
-
N(CC(F)(F)F)(CC)N=O,0.0161
|
195
|
-
C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.017
|
196
|
-
C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.0172
|
197
|
-
O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl,0.0175
|
198
|
-
ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.0177
|
199
|
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O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],0.0177
|
200
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[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0178
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201
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CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,0.0179
|
202
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CNNCC1=CC=C(C=C1)C(=O)NC(C)C,0.0181
|
203
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NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0182
|
204
|
-
O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,0.0186
|
205
|
-
O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N,0.0187
|
206
|
-
O=P(OC=C(Cl)Cl)(OC)OC,0.0188
|
207
|
-
NN,0.0191
|
208
|
-
C(C1C=CC=CC=1)(=O)N(N=O)C,0.0197
|
209
|
-
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0199
|
210
|
-
NC1=C(C=CC(=C1)N)C,0.0202
|
211
|
-
CCC(CC)[N+]([O-])=O,0.0202
|
212
|
-
O=C1CCO1,0.0203
|
213
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O=P(N1C(C1)C)(N1C(C1)C)N1C(C1)C,0.0207
|
214
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O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.021
|
215
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O=C(N(CCCC)N=O)NCCCC,0.0213
|
216
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O=NN(CCCCC)CCCCC,0.0216
|
217
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[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0221
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218
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C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,0.0224
|
219
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C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-],0.0227
|
220
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NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,0.0227
|
221
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[O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O,0.0235
|
222
|
-
O=NN(CCO)CCO,0.0236
|
223
|
-
N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0237
|
224
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-
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.0259
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225
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[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.026
|
226
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-
O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1,0.026
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227
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-
Clc1nc(NCC)nc(NC(C)(C)C#N)n1,0.0263
|
228
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O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0272
|
229
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NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0277
|
230
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-
C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],0.0277
|
231
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CC(CC)[N+]([O-])=O,0.0277
|
232
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O=NN(C(=O)N)CCC,0.0287
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233
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N(C(=O)N)(N=O)CC(=O)O,0.0293
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234
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[C@]24([C@@](C(COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)=O)(CC[C@H]2[C@@H]3CCC=5[C@@]([C@H]3[C@H](C4)O)(\C=C/C(C=5)=O)C)O)C,0.0297
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235
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CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,0.0299
|
236
|
-
C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.0301
|
237
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-
N(C1=CC=CC=C1)NC2=CC=CC=C2,0.0303
|
238
|
-
N[C@@H](CCSCC)C(=O)O,0.0304
|
239
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C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl,0.0307
|
240
|
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CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0.0307
|
241
|
-
O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],0.0314
|
242
|
-
O=S1(=O)CCCO1,0.0314
|
243
|
-
ClCC1CO1,0.032
|
244
|
-
CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,0.0326
|
245
|
-
O=C(N(CC(C)C)N=O)N,0.0326
|
246
|
-
N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,0.0333
|
247
|
-
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,0.0334
|
248
|
-
[N+](=O)([O-])c1ccccc1C,0.034
|
249
|
-
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.0341
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250
|
-
CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0348
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251
|
-
O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.0352
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252
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-
CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0.0354
|
253
|
-
N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.0362
|
254
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-
N(CC(CO)O)(CCO)N=O,0.0364
|
255
|
-
N#CN(CC)N=O,0.0371
|
256
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-
ClC#CCl,0.0377
|
257
|
-
Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0385
|
258
|
-
[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,0.0391
|
259
|
-
N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,0.0391
|
260
|
-
C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0399
|
261
|
-
O=NN1CCSCC1,0.0408
|
262
|
-
O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.0435
|
263
|
-
OC2=NN=C(O2)C1=CC=C([N+]([O-])=O)O1,0.0437
|
264
|
-
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.044
|
265
|
-
O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O.O=S(O)(C)=O,0.0449
|
266
|
-
C=O,0.045
|
267
|
-
C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,0.046
|
268
|
-
C1(=CC=C(Cl)C=C1)N.[H]Cl,0.0465
|
269
|
-
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.0475
|
270
|
-
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0492
|
271
|
-
O=NN(CCCCCC1)CCCCCC1,0.0513
|
272
|
-
NC(=O)C=C,0.0528
|
273
|
-
[N+].C1(N(N=O)[O-])=CC=CC=C1,0.0538
|
274
|
-
O=[N+](C1=CC=CC2=CC=CN=C12)[O-],0.0564
|
275
|
-
OCC1CO1,0.0578
|
276
|
-
Br(=O)(=O)[O-].[K+],0.0588
|
277
|
-
[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.0593
|
278
|
-
NC(CCSCC)C(=O)O,0.0598
|
279
|
-
O=C/C=C/C,0.0599
|
280
|
-
N(N1CCCCC1C2=CC=CN=C2)=O,0.0622
|
281
|
-
O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,0.0623
|
282
|
-
CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,0.0645
|
283
|
-
C1(CCN(C1)N=O)O,0.0659
|
284
|
-
CC/C(=C/CC)[N+](=O)[O-],0.067
|
285
|
-
ClCOC,0.0683
|
286
|
-
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,0.0701
|
287
|
-
[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,0.0703
|
288
|
-
CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O,0.0716
|
289
|
-
[Se]=S,0.0721
|
290
|
-
ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,0.0722
|
291
|
-
C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.0738
|
292
|
-
O=NN(CCN1)CC1,0.0763
|
293
|
-
CC(=O)N(CC)CC,0.0768
|
294
|
-
S=C1NCCN1,0.0796
|
295
|
-
CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,0.0802
|
296
|
-
O=C1C=C(NC(=S)N1)CCC,0.0805
|
297
|
-
C[As](=O)(C)O,0.0826
|
298
|
-
ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.0885
|
299
|
-
O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0896
|
300
|
-
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,0.0902
|
301
|
-
C1(C)=CSC(=N1)NNC=O,0.0916
|
302
|
-
O=C1NC(=S)NC=C1,0.0929
|
303
|
-
C=CCl,0.0978
|
304
|
-
C1=C(CO)OC=C1,0.0979
|
305
|
-
COC1=C(C=CC=C1)[N+](=O)[O-],0.102
|
306
|
-
OC(C=C)C1=CC=C2OCOC2=C1,0.103
|
307
|
-
C1CCC[C@@H](N1N=O)C,0.103
|
308
|
-
ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.105
|
309
|
-
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0.108
|
310
|
-
O=C1N(C=C)CCC1,0.108
|
311
|
-
ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,0.111
|
312
|
-
O(C)c1cc(CC=C)ccc1OC,0.111
|
313
|
-
O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,0.114
|
314
|
-
S=C(N(CC)CC)SCC(=C)Cl,0.117
|
315
|
-
O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,0.118
|
316
|
-
C1(N=CNN=1)N,0.118
|
317
|
-
OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,0.118
|
318
|
-
C1(N(C(C)=NC=1)C)[N+](=O)[O-],0.12
|
319
|
-
O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,0.121
|
320
|
-
C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.122
|
321
|
-
[O-]\[N+](C)=N/CC,0.131
|
322
|
-
C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,0.132
|
323
|
-
S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],0.133
|
324
|
-
NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,0.136
|
325
|
-
C=C(Cl)C=C,0.141
|
326
|
-
C([O-])(C)=O.[Pb+2].[O-]C(C)=O,0.143
|
327
|
-
ClCCCl,0.148
|
328
|
-
CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,0.15
|
329
|
-
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,0.15
|
330
|
-
CC(=S)N,0.153
|
331
|
-
C1CCC[C@H](N1N=O)C,0.159
|
332
|
-
CC1CC(=O)O1,0.16
|
333
|
-
ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],0.164
|
334
|
-
CC(=NO)C,0.166
|
335
|
-
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,0.167
|
336
|
-
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2,0.167
|
337
|
-
ClC1=NC(=NC(=N1)NC(C)C)NCC,0.17
|
338
|
-
NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,0.171
|
339
|
-
C1=C2C(=CC=C1)C=CC=C2,0.172
|
340
|
-
C=CBr,0.173
|
341
|
-
Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,0.174
|
342
|
-
C[As](C)(C)=O,0.177
|
343
|
-
ClC(Cl)(Cl)Cl,0.181
|
344
|
-
S=C(NCC)NCC,0.182
|
345
|
-
C1(=C(C=CC=C1)N)OC.[H]Cl,0.186
|
346
|
-
C1(/C=C(\C=C/C1=O)CCN)=[N+]=[N-].[H]Cl,0.188
|
347
|
-
O=C=NC1=CC(N=C=O)=CC=C1C,0.194
|
348
|
-
O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O,0.201
|
349
|
-
O=[N+](C1=CC=CC=C1)[O-],0.207
|
350
|
-
C1CCCN(O1)N=O,0.209
|
351
|
-
C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.21
|
352
|
-
S=C(N(C)C)NC,0.218
|
353
|
-
C1(C(N\C(=N/C1=O)[O-])=O)(CC)CC.[Na+],0.222
|
354
|
-
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.222
|
355
|
-
[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.224
|
356
|
-
C=CC1=CC=CC=C1,0.224
|
357
|
-
CN[N+](=O)[O-],0.229
|
358
|
-
N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.23
|
359
|
-
CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.232
|
360
|
-
ClC(C(Cl)(Cl)Cl)(Cl)Cl,0.234
|
361
|
-
O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,0.236
|
362
|
-
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.239
|
363
|
-
COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O,0.245
|
364
|
-
CC1=CC(=C(C=C1C)N)C,0.249
|
365
|
-
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,0.25
|
366
|
-
Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,0.252
|
367
|
-
N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O,0.263
|
368
|
-
O=C1OC2=C(C=CC=C2)C=C1,0.268
|
369
|
-
C=CCN(CC=C)N=O,0.269
|
370
|
-
CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.289
|
371
|
-
O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,0.29
|
372
|
-
O(C1=CC=CC=C1)CC2CO2,0.293
|
373
|
-
O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O,0.304
|
374
|
-
NC1=CC=CC(C)=C1.[H]Cl,0.304
|
375
|
-
O=P(OCCCl)(OCCCl)OCCCl,0.304
|
376
|
-
O=[N+](C1=CN=C(S1)N)[O-],0.307
|
377
|
-
OS(=O)(=O)O.NN,0.314
|
378
|
-
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.317
|
379
|
-
C=CC#N,0.318
|
380
|
-
O=[N+](C1=CC(=C(C=C1)OC)N)[O-],0.321
|
381
|
-
C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.338
|
382
|
-
C1(NC(CN1N=O)=O)=O,0.339
|
383
|
-
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,0.345
|
384
|
-
OC1=C(C=CC=C1OC)O,0.348
|
385
|
-
C\C(C)=C/Cl,0.351
|
386
|
-
S=C(N1CCOCC1)SN1CCOCC1,0.366
|
387
|
-
CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C,0.381
|
388
|
-
C1C(OC(O1)C(C)I)CO,0.391
|
389
|
-
FCCl,0.402
|
390
|
-
O\N=C1\CCCC1,0.413
|
391
|
-
O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O,0.417
|
392
|
-
CC1=C(C=CC=C1)N=O,0.419
|
393
|
-
OCC(CO)(CBr)CBr,0.424
|
394
|
-
NC1=CC2=C(C=CC=C2)C=C1,0.43
|
395
|
-
C=CF,0.434
|
396
|
-
NC1=C2C(=CC=C1)C(=CC=C2)N,0.44
|
397
|
-
ClC(Cl)Br,0.443
|
398
|
-
O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,0.452
|
399
|
-
C1C(C2=CC=CC=C2)O1,0.461
|
400
|
-
NC(=O)OCC,0.464
|
401
|
-
C1CO1,0.484
|
402
|
-
C1=CC=CC=C1C(O)C(N(C)N=O)C,0.49
|
403
|
-
CC(CON=O)C,0.525
|
404
|
-
C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.574
|
405
|
-
O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,0.582
|
406
|
-
[Mn+2].[S-]C(=S)NCCNC(=S)[S-],0.592
|
407
|
-
[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,0.606
|
408
|
-
O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,0.639
|
409
|
-
,0.647
|
410
|
-
OC1=C(C=CC=C1)O,0.649
|
411
|
-
O=C(N(C)C)NC1=CC=C(C=C1)Cl,0.659
|
412
|
-
[O-][N+](C)=O,0.662
|
413
|
-
CCC1=CC=CC=C1,0.684
|
414
|
-
O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],0.684
|
415
|
-
CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.696
|
416
|
-
COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,0.697
|
417
|
-
NC1=CC(=CC=C1OC)C,0.714
|
418
|
-
CCCCOP(=O)(OCCCC)OCCCC,0.717
|
419
|
-
O=[N+](C1=CC(=C(C=C1)N)O)[O-],0.72
|
420
|
-
C(CCl)(F)(F)F,0.737
|
421
|
-
OC1=CC=C(C=C1)O,0.752
|
422
|
-
NC(=O)OC,0.754
|
423
|
-
ON=C1C=CC(=NO)C=C1,0.767
|
424
|
-
NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,0.775
|
425
|
-
C1/C=C\CN(O1)N=O,0.794
|
426
|
-
O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],0.806
|
427
|
-
C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+],0.834
|
428
|
-
O=NN(C1=CC=CC=C1)C2=CC=CC=C2,0.842
|
429
|
-
Cl\C=C\CCl,0.847
|
430
|
-
N1=CC=CC=C1,0.851
|
431
|
-
CCC(C)=NO,0.855
|
432
|
-
C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],0.864
|
433
|
-
O=C(CC(C)C)OCC=C,0.865
|
434
|
-
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,0.866
|
435
|
-
CCCC1=CC2=C(C=C1)OCO2,0.871
|
436
|
-
CC(C)(C)O,0.872
|
437
|
-
ClC(=C(Cl)Cl)Cl,0.874
|
438
|
-
Cl\C=C\CCl,0.901
|
439
|
-
S=C([S-])NCCNC([S-])=S.[Zn+2],0.925
|
440
|
-
C1(C(=CC=C(C=1)C)C)N.[H]Cl,0.964
|
441
|
-
C=CCN=C=S,0.968
|
442
|
-
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,0.987
|
443
|
-
N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,1.01
|
444
|
-
O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,1.02
|
445
|
-
CN(C1=CC=CC=C1)C,1.03
|
446
|
-
CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+],1.05
|
447
|
-
F/C(F)=C(\F)F,1.07
|
448
|
-
O=C(C1=CC=NC=C1)NN,1.09
|
449
|
-
NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,1.1
|
450
|
-
O=C(OCC)C=C,1.19
|
451
|
-
NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,1.21
|
452
|
-
CC(=C)CCl,1.25
|
453
|
-
OC(=O)C(Cl)Cl,1.25
|
454
|
-
O=P(H)(OC)OC,1.26
|
455
|
-
CC1CO1,1.28
|
456
|
-
NC(=S)N,1.29
|
457
|
-
C(=C/C=O)\[O-].[Na+],1.3
|
458
|
-
Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,1.33
|
459
|
-
N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,1.34
|
460
|
-
OC1=C(C=CC=C1)C2=CC=CC=C2,1.36
|
461
|
-
CCBr,1.37
|
462
|
-
C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,1.37
|
463
|
-
OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,1.41
|
464
|
-
NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],1.44
|
465
|
-
ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],1.48
|
466
|
-
NC1=C(C=CC(=C1)Cl)N,1.5
|
467
|
-
CC(=C)[C@@H]1CCC(=CC1)C,1.5
|
468
|
-
OC1=C(C=CC(=C1)/C=C/C(=O)O)O,1.65
|
469
|
-
OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],1.72
|
470
|
-
CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,1.82
|
471
|
-
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,1.83
|
472
|
-
O=N(=O)c1ccc(C)cc1,1.87
|
473
|
-
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,1.87
|
474
|
-
NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,1.93
|
475
|
-
OC1=C(C=C(C=C1)N)[N+](=O)[O-],2
|
476
|
-
OC1=C(C=CC(=C1)C)O,2
|
477
|
-
OC1=C(C=C(C=C1Cl)Cl)Cl,2.05
|
478
|
-
SC1=NC2=C(C=CC=C2)S1,2.06
|
479
|
-
NC1=CC=CC=C1[H]Cl,2.08
|
480
|
-
O(CC1(C)C)C1=O,2.11
|
481
|
-
C1=CC=CC=C1,2.16
|
482
|
-
ClC1=CC=CC=C1,2.19
|
483
|
-
ClC(Cl)Cl,2.19
|
484
|
-
NC1=C(C=CC(=C1)N)Cl,2.21
|
485
|
-
OC1=CC=C(C=C1C(C)(C)C)OC,2.25
|
486
|
-
O=N[O-].[Na+],2.42
|
487
|
-
C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+].[Na+],2.43
|
488
|
-
BrC(Br)Br,2.56
|
489
|
-
C1(=CC=CN=C1)CCl.[H]Cl,2.64
|
490
|
-
[K+].[I-],2.65
|
491
|
-
O=C2c1ccccc1C(=O)c3c2c(O)cc(O)c3O,2.65
|
492
|
-
C=CCC1=CC=C2C(=C1)OCO2,2.72
|
493
|
-
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,2.75
|
494
|
-
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.83
|
495
|
-
NC(NC1=CC=C(C=C1)OCC)=O,2.98
|
496
|
-
C1COCCO1,3.03
|
497
|
-
CC(=O)N,3.05
|
498
|
-
CCC1CO1,3.05
|
499
|
-
P(=O)(OC)(OC)N1CCOCC1,3.15
|
500
|
-
N1(C(=CN=C1C)[N+](=O)[O-])CCO,3.17
|
501
|
-
C1(=CC=C(C=C1)O)NC(C)=O,3.27
|
502
|
-
OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,3.31
|
503
|
-
C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,3.33
|
504
|
-
COC1=CC(=C(C=C1)N)C,3.43
|
505
|
-
CC=O,3.47
|
506
|
-
BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,3.48
|
507
|
-
[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,3.5
|
508
|
-
C1=COC2=C1C=CC=C2,3.59
|
509
|
-
C1=CC=C(C(O)C)C=C1,3.75
|
510
|
-
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,3.76
|
511
|
-
[Na+].C1(=C(C=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])NC3=CC=CC=C3,3.78
|
512
|
-
OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,3.81
|
513
|
-
FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,3.82
|
514
|
-
CC(=O)OC=C,3.96
|
515
|
-
C(CCC)(CCC)C(=O)[O-].C(CCC)(CCC)C(=O)[O-].[Ca+2],3.98
|
516
|
-
C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,3.99
|
517
|
-
CC1CC(OC(O1)C)OC(=O)C,4.11
|
518
|
-
C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,4.14
|
519
|
-
ClC1=CC=C(C=C1)Cl,4.38
|
520
|
-
C1=CC=CC=C1C(COC(N)=O)COC(N)=O,4.58
|
521
|
-
CC(=C)C=C,4.6
|
522
|
-
C=CC=C,4.83
|
523
|
-
ClC(=CCl)Cl,5.08
|
524
|
-
COC1=CC=C(C=C1)O,5.3
|
525
|
-
O=[N+](C1=CC(=C(C=C1)O)N)[O-],5.44
|
526
|
-
OC(=O)CCCCCCCCCCN,5.46
|
527
|
-
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,5.5
|
528
|
-
CP(=O)(OC)OC,5.64
|
529
|
-
C1CCCO1,5.64
|
530
|
-
NC1=NC(=NC(=N1)N)N,5.83
|
531
|
-
O=C1NC(=O)NC=C1,5.99
|
532
|
-
Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,6.43
|
533
|
-
CN1N(C2=CC=CC=C2)C(=O)C=C1C,6.53
|
534
|
-
O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,6.92
|
535
|
-
CC(=O)NC1=CC=C(C=C1)OCC,6.97
|
536
|
-
O=CC1=CC=CO1,7.11
|
537
|
-
O=S(=O)(C1=CC=C(C=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],7.11
|
538
|
-
CC(OC)(C)C,7.96
|
539
|
-
ClCCl,8.52
|
540
|
-
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,8.54
|
541
|
-
CC1(CC(=CC(=O)C1)C)C,8.75
|
542
|
-
C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+],8.77
|
543
|
-
OC(=O)CN(CC(=O)O)CC(=O)O,9.26
|
544
|
-
OC1=CC2=C(C=C1)OCO2,9.77
|
545
|
-
[Al+3].[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC,10.3
|
546
|
-
O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],10.4
|
547
|
-
CC1=NC=CN1,10.6
|
548
|
-
O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,11.7
|
549
|
-
N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,15.1
|
550
|
-
ClC(Cl)C(F)(F)F,15.5
|
551
|
-
O=C(CCC(=O)O)NN(C)C,15.6
|
552
|
-
OCCOCCO,15.6
|
553
|
-
O=S(C1=C3C(C=CC=C3)=C(O)C(/N=N/C2=CC(S(=O)([O-])=O)=C(C)C=C2C)=C1)([O-])=O.[Na+].[Na+],16.9
|
554
|
-
O=C1OC2=C(C=CC=C2)CC1,20
|
555
|
-
CC1=C(C=CC=C1)S(=O)(=O)N,23.1
|
556
|
-
CC1=CC=CC(C)=C1,29.3
|
557
|
-
CC1=CC=CC=C1,33.2
|
558
|
-
NCC1(CC(=O)O)CCCCC1,34.2
|
559
|
-
CC1=C(C=CC(=C1)C)C,36.2
|
560
|
-
C12(C(=CC(=CC=1S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC(=C2/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O).[Na+].[Na+].[Na+],40.5
|
561
|
-
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,43.4
|
562
|
-
CC(Cl)(Cl)F,45
|
563
|
-
NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,47.8
|
564
|
-
CC(C)=C,63.3
|
565
|
-
C(O)(=O)[O-].[K+],130
|
566
|
-
CCO,198
|
567
|
-
FCC(F)(F)F,293
|
568
|
-
NCC(O)=O,342
|