opentox-client 0.0.2pre → 1.0.0pre1
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- data/.gitignore +2 -1
- data/ChangeLog +2 -0
- data/README.markdown +16 -1
- data/Rakefile +0 -10
- data/VERSION +1 -0
- data/bin/opentox-client-install +46 -0
- data/lib/authorization.rb +9 -7
- data/lib/compound.rb +40 -20
- data/lib/dataset.rb +126 -16
- data/lib/error.rb +41 -83
- data/lib/model.rb +3 -2
- data/lib/opentox-client.rb +17 -12
- data/lib/opentox.rb +122 -96
- data/lib/overwrite.rb +20 -3
- data/lib/policy.rb +17 -2
- data/lib/rest-client-wrapper.rb +24 -5
- data/lib/task.rb +36 -18
- data/opentox-client.gemspec +2 -1
- metadata +60 -38
- data/test/authorization.rb +0 -107
- data/test/compound.rb +0 -52
- data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
- data/test/data/EPAFHM.csv +0 -618
- data/test/data/EPAFHM.mini.csv +0 -21
- data/test/data/ISSCAN-multi.csv +0 -59
- data/test/data/cpdb_100.csv +0 -101
- data/test/data/hamster_carcinogenicity.csv +0 -86
- data/test/data/hamster_carcinogenicity.mini.csv +0 -11
- 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 -4069
- data/test/data/multi_cell_call.csv +0 -1067
- data/test/data/multicolumn.csv +0 -5
- data/test/dataset.rb +0 -99
- data/test/error.rb +0 -35
- data/test/feature.rb +0 -36
- data/test/policy.rb +0 -120
- data/test/task.rb +0 -85
@@ -1,1067 +0,0 @@
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SMILES, Rodent carcinogenicity
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2
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C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+], 0
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3
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O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl, 0
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4
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O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2, 0
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5
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OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2, 1
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6
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BrC(CCl)CBr, 1
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7
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NC(=S)NNC(=S)N, 0
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8
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O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC, 0
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9
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[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O, 0
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10
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O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr, 1
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11
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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
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12
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BrCCBr, 1
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13
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ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl, 1
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14
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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], 1
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15
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O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr, 1
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16
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C(CCCCCCCC)CCCNC(N)=N.CC(=O)O, 0
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17
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CC1=CC=CC=C1, 1
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18
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C1(=CC(=C2C(=C1)N=CC=C2)Br)Br, 0
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19
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C1CCCNCCC1, 0
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20
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O=C(N(CCCC)N=O)NCCCC, 1
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21
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[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O, 0
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22
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CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC, 0
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23
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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
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24
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ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
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25
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NC1=CC=CC(C)=C1.[H]Cl, 1
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26
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C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F, 0
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27
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Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl, 1
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28
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S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC, 0
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29
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C1(=CC=C(N)C=C1)C.[H]Cl, 1
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30
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[O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+], 0
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31
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C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2, 1
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32
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Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl, 1
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33
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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, 1
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34
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Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
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35
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N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+], 0
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36
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ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O, 0
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37
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[Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O, 0
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38
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Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
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39
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ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl, 1
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40
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C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO, 0
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41
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ClC(C(Cl)Cl)(Cl)Cl, 1
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42
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O=CC(\Cl)=C(\Cl)C(O)=O, 0
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43
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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, 1
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44
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C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl, 0
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45
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C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H], 0
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46
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ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 0
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47
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OC1=CC(=CC=C1)O, 0
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48
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OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
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49
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-
O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl, 0
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50
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ClC(C(Cl)(Cl)Cl)(Cl)Cl, 1
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51
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CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C, 0
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52
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OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
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53
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O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-], 0
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54
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OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
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55
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NC1=C(C=C(C=C1Cl)N)Cl, 1
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56
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OC(=O)C(Cl)Cl, 1
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57
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OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl, 0
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58
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CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C, 1
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59
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ClC#CCl, 1
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60
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C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2, 0
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61
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NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N, 1
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62
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CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C, 0
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63
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C1N2CN3CN(C2)CN1C3, 0
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64
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BrC(Br)Br, 1
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65
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CCCC/C=N/N(C=O)C, 1
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66
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Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 0
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67
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-
N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO, 1
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68
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-
O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl, 0
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69
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ClC1=C(C=CC=C1)Cl, 0
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70
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FC(C(F)Cl)(OC(F)F)F, 0
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71
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[O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl, 0
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72
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CCCCCNN.[H]Cl, 1
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73
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ClC1=CC=C(C=C1)Cl, 1
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74
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CCCCC/C=N/N(C=O)C, 1
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75
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C(C(F)(Cl)Cl)(F)(F)Cl, 0
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76
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O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC, 1
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77
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ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N, 1
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78
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ClC(C(=O)O)(Cl)Cl, 1
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79
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C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl, 0
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80
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-
OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3, 0
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81
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FC(F)Cl, 0
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82
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O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2, 0
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83
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NC1=C(C=C(C=C1Cl)Cl)Cl, 1
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84
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C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl, 1
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85
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CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C, 1
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86
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ClCC1CO1, 1
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87
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O=C(N(CCCCCC)N=O)N, 1
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88
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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
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89
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CC(=O)NC1=CC=C(C=C1)OCC, 1
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90
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C([N+](C)(C)C)CCl.[Cl-], 0
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91
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-
ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2, 0
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92
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OC1=C(C=CC(=C1)O)CCCCCC, 0
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93
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-
OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O.O=S(O)(O)=O, 0
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94
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CN1N(C2=CC=CC=C2)C(=O)C=C1C, 1
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95
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FC(F)(Cl)Cl, 0
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96
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ClC(CCl)Cl, 1
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97
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NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl, 1
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98
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FCCl, 1
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99
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CC(Cl)Cl, 0
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100
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CCC1CO1, 1
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101
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CC(Cl)(Cl)Cl, 0
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102
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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, 1
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103
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ClC(Cl)Cl, 1
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104
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ClCCCl, 1
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105
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ClC(=CCl)Cl, 1
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106
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OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O, 0
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107
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ClCOC, 1
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108
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ClC1=C(C=CC(=C1)Cl)O, 0
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109
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ClC(=CCl)Cl, 1
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110
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C12=C(C(=O)NS1(=O)=O)C=CC=C2, 0
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111
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OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+], 0
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112
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C1(C=CC=CN=1)CCl.Cl, 0
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113
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FC(Cl)(Cl)Cl, 0
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114
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O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O, 0
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115
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C1(=CC=CN=C1)CCl.[H]Cl, 1
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116
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O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl, 1
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117
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C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl, 0
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118
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ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1, 0
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119
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C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4, 0
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120
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OC1=C(C=C(C=C1Cl)Cl)Cl, 1
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121
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C=CCC1=CC=C2C(=C1)OCO2, 1
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122
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O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC, 1
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123
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ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C, 0
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124
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ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C, 0
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125
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C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+], 1
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126
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O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl, 0
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127
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ClC1=C(C=CC(=C1)Cl)OCC(=O)O, 0
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128
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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, 1
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129
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ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O, 0
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130
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C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3, 1
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131
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OC1=CC=CC=C1, 0
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132
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O=C(N(C)C)NC1=CC=C(C=C1)Cl, 1
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133
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ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC, 0
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134
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O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O, 1
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135
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ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3, 0
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136
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O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O, 0
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137
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N1C2=C(C=CC=C2)SC3=CC=CC=C13, 0
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138
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-
C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl, 1
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139
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ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl, 0
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140
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ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl, 1
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141
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ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl, 0
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142
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ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl, 0
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143
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ClCC(Cl)CCl, 1
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144
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ClC([N+](=O)[O-])(Cl)Cl, 0
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145
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ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2, 0
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146
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NC(CCSCC)C(=O)O, 1
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147
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S=C=NC1=CC=CC=C1, 0
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148
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C=C(Cl)C=C, 1
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149
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CC(Cl)CCl, 1
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150
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OCCN(CCO)CCO, 1
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151
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O=P(OC=C(Cl)Cl)(OC)OC, 1
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152
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[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O, 1
|
153
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O=C1N(C2=CC=CC=C2)N=C(C1)C, 0
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154
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ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N, 1
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155
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O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-], 1
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156
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S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C, 0
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157
|
-
C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2, 0
|
158
|
-
CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C, 0
|
159
|
-
NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl, 0
|
160
|
-
O=NN(C)CCCCCCCCCCCC, 1
|
161
|
-
S=C(NC1CCCCC1)NC1CCCCC1, 0
|
162
|
-
O=C(OCC)C=C, 1
|
163
|
-
O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O, 0
|
164
|
-
[Se]=S, 1
|
165
|
-
OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2, 0
|
166
|
-
O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O, 1
|
167
|
-
C13CC(C4C3O4)C2C1C5C(O5)C2, 0
|
168
|
-
CCO, 1
|
169
|
-
CC1=CC(=C(C=C1C)N)C, 1
|
170
|
-
NC(=S)NC1=CC=CC=C1, 0
|
171
|
-
C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O, 0
|
172
|
-
Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 1
|
173
|
-
[O-]\[N+](CC)=N/CC, 1
|
174
|
-
C1=C(C(=CC(=C1N)C)C)C.[H]Cl, 1
|
175
|
-
OC1=CC2=C(C=C1)OCO2, 1
|
176
|
-
OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2, 1
|
177
|
-
C1=CC=CC(=C1)CCN(C)N=O, 1
|
178
|
-
O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC, 0
|
179
|
-
ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl, 0
|
180
|
-
[O-]\[N+](CC)=N/C, 1
|
181
|
-
ClC1=NC(=NC(=N1)NCC)NCC, 0
|
182
|
-
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC, 1
|
183
|
-
N(CCCCCCCCCCCCCC)(C)N=O, 1
|
184
|
-
C(O)(=O)[O-].[Na+], 0
|
185
|
-
NC1=CC(=CC=C1)N, 0
|
186
|
-
N(CCCCCCCCCC)(C)N=O, 1
|
187
|
-
OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], 0
|
188
|
-
NC1=CC=C(C=C1)N, 0
|
189
|
-
CN(C(=O)N)N=O, 1
|
190
|
-
C([N+](C)(C)C)CO.[Cl-], 0
|
191
|
-
ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl, 0
|
192
|
-
C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl, 0
|
193
|
-
C1N(C(OC1)=O)N=O, 1
|
194
|
-
S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC, 0
|
195
|
-
C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+], 0
|
196
|
-
O=C(C)CN(N=O)CCO, 1
|
197
|
-
CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3], 0
|
198
|
-
.[Na+].[Cl-], 0
|
199
|
-
N(N)(CC)C=O, 1
|
200
|
-
O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O, 1
|
201
|
-
[Na+].[O-]Cl=O, 0
|
202
|
-
C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl, 1
|
203
|
-
CC1(C2=CC=CC=C2)C(O1)C(=O)OCC, 0
|
204
|
-
C1(CSCCNC(NC)=NC#N)=C(C)NC=N1, 0
|
205
|
-
O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2], 0
|
206
|
-
C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl, 0
|
207
|
-
N=C(N(CC)N=O)N[N+]([O-])=O, 1
|
208
|
-
C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl, 0
|
209
|
-
O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl, 0
|
210
|
-
NC(=O)N(CC)N=O, 1
|
211
|
-
O=NN(CC=C1)CC1, 1
|
212
|
-
O.[Na+].O.O.CCN(CC)C([S-])=S, 0
|
213
|
-
S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC, 0
|
214
|
-
N(CC(F)(F)F)(CC)N=O, 1
|
215
|
-
Cl[O-].[Na+], 0
|
216
|
-
C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O, 1
|
217
|
-
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl, 1
|
218
|
-
OC(=O)C=CC=CC, 0
|
219
|
-
O(C1=CC=CC=C1)CC2CO2, 1
|
220
|
-
OCCBr, 1
|
221
|
-
CCC1=CC=CC=C1, 1
|
222
|
-
C1C(N(C(CN1N=O)C)C)C, 1
|
223
|
-
OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl, 0
|
224
|
-
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1, 1
|
225
|
-
C(CO)O, 0
|
226
|
-
N(CC(CO)O)(CC=C)N=O, 1
|
227
|
-
[O-]C12[C@@H](CC[N+](C)1CC=C2COC([C@](OC(C)=O)(C)[C@@H](C)\C=C3C=C)=O)OC/3=O, 1
|
228
|
-
S=C(NCC)NCC, 1
|
229
|
-
N(CC(C)O)(CC=C)N=O, 1
|
230
|
-
NNC1=CC=CC=C1.[H]Cl, 1
|
231
|
-
C=CC=C, 1
|
232
|
-
NC(CCCN)(C(=O)O)C(F)F, 0
|
233
|
-
C1CN1, 1
|
234
|
-
N(CC(C)=O)(CC=C)N=O, 1
|
235
|
-
CC(CC1=CC=CC=C1)NN.[H]Cl, 0
|
236
|
-
CC(C)(C)O, 1
|
237
|
-
CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C, 1
|
238
|
-
O=CNNC=O, 1
|
239
|
-
N(CC=C)(CCO)N=O, 1
|
240
|
-
O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC, 1
|
241
|
-
O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4, 1
|
242
|
-
O=C(N(CCCCC)N=O)OCC, 1
|
243
|
-
O=[C@](O[C@H](O[C@H](CO)[C@H]1O)[C@H](O)[C@H]1O)[C@@]5(C)[C@](CC3)([H])[C@](CCC5)(C)[C@@](CC4)([H])[C@@](C2)3C[C@]4(O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]2=C, 0
|
244
|
-
CCCCCl, 0
|
245
|
-
OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-], 0
|
246
|
-
N(N1CCCCC1C2=CC=CN=C2)=O, 1
|
247
|
-
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O, 1
|
248
|
-
CC(=O)O[Hg]C1=CC=CC=C1, 0
|
249
|
-
OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-], 0
|
250
|
-
O=S([N-]C1=O)(OC(C)=C1)=O.[K+], 0
|
251
|
-
Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl, 1
|
252
|
-
C1=C(C=CC=C1OCC2CO2)OCC3CO3, 1
|
253
|
-
N(N)(CCCC)C=O, 1
|
254
|
-
C=CC1=CC=CC=C1, 1
|
255
|
-
OC1=CC=C(C=C1)C2=CC=CC=C2, 0
|
256
|
-
C(C1=CC=C(C=C1)O)(=O)OCCCC, 0
|
257
|
-
[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2, 1
|
258
|
-
O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O, 1
|
259
|
-
O=NN(CC(C)O)CC(C)O, 1
|
260
|
-
N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O, 1
|
261
|
-
C1C(C2=CC=CC=C2)O1, 1
|
262
|
-
N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl, 1
|
263
|
-
O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4, 0
|
264
|
-
O=NN(CC(=O)C)CC(=O)C, 1
|
265
|
-
O=C1OC(=O)CC1, 0
|
266
|
-
O=C1OC2=C(C=CC=C2)CC1, 1
|
267
|
-
N(N(CC(F)(F)F)CC(F)(F)F)=O, 0
|
268
|
-
CCCCOCCO, 1
|
269
|
-
N(CCCCO)(CCCC)N=O, 1
|
270
|
-
O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O, 0
|
271
|
-
OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1, 0
|
272
|
-
CCCC1=CC2=C(C=C1)OCO2, 1
|
273
|
-
O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2, 0
|
274
|
-
OC1=C(C=C(C=C1C(C)(C)C)CO)C(C)(C)C, 0
|
275
|
-
S=C(N(CC)CC)SCC(=C)Cl, 1
|
276
|
-
P, 0
|
277
|
-
O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C, 0
|
278
|
-
C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl, 0
|
279
|
-
NC(=O)C1=C(C=CC=C1)C(=O)N, 0
|
280
|
-
C1(=C(C=CC(=C1)[C@H](CN[C@@H](CCC2=CC=CC=C2)C)O)O)C(N)=O.[H]Cl, 0
|
281
|
-
O=NN(CCCC)CCCC, 1
|
282
|
-
CC(=C)CCl, 1
|
283
|
-
S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2], 0
|
284
|
-
O=C1C2=C(C=CC=C2)C(=O)O1, 0
|
285
|
-
O=NN(CCO)CCO, 1
|
286
|
-
C=C(Cl)C=C, 0
|
287
|
-
O=C(N(CCCC)N=O)N, 1
|
288
|
-
N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34, 0
|
289
|
-
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C, 1
|
290
|
-
S=P(SCC(=O)NC)(OC)OC, 0
|
291
|
-
CCN(CC)N=O, 1
|
292
|
-
CC(=O)NN, 1
|
293
|
-
CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC, 0
|
294
|
-
CN(N=O)C, 1
|
295
|
-
OC(=O)CCl, 0
|
296
|
-
OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C, 1
|
297
|
-
O=C1OC2=C(C=CC=C2)C=C1, 1
|
298
|
-
C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2, 0
|
299
|
-
ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N, 0
|
300
|
-
NN(CCCC)CCCC, 1
|
301
|
-
COC1=CC(=C(C=C1)N)C, 1
|
302
|
-
[O-]S(S(=O)[O-])(=O)=O.[K+].[K+], 0
|
303
|
-
OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl, 0
|
304
|
-
O=C/C=C/C1=CC=CC=C1, 0
|
305
|
-
O[As](O)(C)=O, 0
|
306
|
-
CC1CC(OC(O1)C)OC(=O)C, 1
|
307
|
-
Cl.CCCCNN, 1
|
308
|
-
O=S1(=O)CC=CC1, 0
|
309
|
-
c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC, 0
|
310
|
-
[Na+].[O-]C(=O)[C@@H](N)CC(O)=O, 0
|
311
|
-
CC1CC(OC(O1)C)OC(=O)C, 0
|
312
|
-
N(NCCCC)CCCC.Cl.Cl, 1
|
313
|
-
O=NN(C1=CC=CC=C1)C2=CC=CC=C2, 1
|
314
|
-
C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O, 0
|
315
|
-
NC1=CC(=CC=C1OC)C, 1
|
316
|
-
NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1, 1
|
317
|
-
N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2, 1
|
318
|
-
OC(=O)CCC(=O)OCC2(CCCC)C(=O)N(c1ccccc1)N(C2=O)c3ccccc3, 0
|
319
|
-
C1CNCCN1, 0
|
320
|
-
O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1, 1
|
321
|
-
C1(=CC(=CC=C1N)OC)OC.[H]Cl, 0
|
322
|
-
O=NN(CCC)CCC, 1
|
323
|
-
CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12, 1
|
324
|
-
C1CCNCC1, 0
|
325
|
-
[Na+].O=C([O-])[C@@H](N)CCC(O)=O, 0
|
326
|
-
CC(C)(C)c1cc(O)ccc1O, 0
|
327
|
-
[N+].C1(N(N=O)[O-])=CC=CC=C1, 1
|
328
|
-
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, 1
|
329
|
-
O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3, 0
|
330
|
-
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, 1
|
331
|
-
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2, 1
|
332
|
-
C(CCC(=O)O)([O-])=O.[Na+], 0
|
333
|
-
[Ca+2].[N-2]C#N, 0
|
334
|
-
NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl, 1
|
335
|
-
O=NN(CCCCCC1)CCCCCC1, 1
|
336
|
-
ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC, 0
|
337
|
-
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2, 0
|
338
|
-
NC(=O)NCCCC, 0
|
339
|
-
NC(=N)NC#N, 0
|
340
|
-
C1=CC=CC=C1C(O)C(N(C)N=O)C, 1
|
341
|
-
S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2, 0
|
342
|
-
O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl, 1
|
343
|
-
C1(NS(=O)(=O)[O-])CCCCC1.[Na+], 1
|
344
|
-
CN(CC)N=O, 1
|
345
|
-
CCN(CC)C(=O)C1=CC=CC(C)=C1, 0
|
346
|
-
Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2, 0
|
347
|
-
O=C1CCCO1, 0
|
348
|
-
O=C(N(CC)N=O)OCC, 1
|
349
|
-
[Cd+2].[O-]C(C)=O.[O-]C(C)=O, 0
|
350
|
-
N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2, 0
|
351
|
-
CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C, 1
|
352
|
-
[Cl-].[Cd+2].[Cl-], 1
|
353
|
-
O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C, 0
|
354
|
-
O=NN1CCCCCCC1, 1
|
355
|
-
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC, 1
|
356
|
-
[Cd+2].[Cl-].[Cl-].[H]O[H], 0
|
357
|
-
O=C1CCCCC1, 0
|
358
|
-
O(CC1(C)C)C1=O, 1
|
359
|
-
C1=C2C(=CC=C1)C=CC=C2, 1
|
360
|
-
O=C(C)NCCSP(=S)(OC)OC, 0
|
361
|
-
N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2], 0
|
362
|
-
NC(=O)CC1=C2C(=CC=C1)C=CC=C2, 0
|
363
|
-
O=S(=O)([O-])[O-].[Cd+2], 1
|
364
|
-
O=NN1CCCCCC1, 1
|
365
|
-
N1=C(SNC2CCCCC2)SC3=C1C=CC=C3, 0
|
366
|
-
C1(NC(CN1N=O)=O)=O, 1
|
367
|
-
OC(=O)CC1=C2C(=CC=C1)C=CC=C2, 0
|
368
|
-
C1(CCCCC1)N.[H]Cl, 0
|
369
|
-
O=P(H)(OC)OC, 1
|
370
|
-
O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O, 0
|
371
|
-
[Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O, 0
|
372
|
-
C1(CCCCC1[N+]).O=S(=O)([O-])O, 0
|
373
|
-
N(N(CC(O)=O)CC(O)=O)=O, 0
|
374
|
-
O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13, 0
|
375
|
-
NC1=C2C(=CC=C1)C(=CC=C2)N, 1
|
376
|
-
OC1=C(C=CC(=C1)/C=C/C(=O)O)O, 1
|
377
|
-
P(=O)(OC)(OC)N1CCOCC1, 1
|
378
|
-
N(CC(CO)O)(C)N=O, 1
|
379
|
-
C1=C(CO)OC=C1, 1
|
380
|
-
C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl, 0
|
381
|
-
C(O)(=O)[O-].[K+], 1
|
382
|
-
O=C1C2=C(N=CN2C)N(C(=O)N1C)C, 0
|
383
|
-
ClCCN(CCCl)[P]1(=O)NCCCO1, 1
|
384
|
-
C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C, 1
|
385
|
-
CN(CCO)N=O, 1
|
386
|
-
O=CCCCC=O, 0
|
387
|
-
C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2, 0
|
388
|
-
.[K+].[Cl-], 0
|
389
|
-
C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C, 0
|
390
|
-
N(N(CCCO)C)=O, 1
|
391
|
-
NC(=S)NC1=C2C(=CC=C1)C=CC=C2, 0
|
392
|
-
CC(C)NCC(O)COc1ccc(cc1)NC(C)=O, 0
|
393
|
-
O=[As](O)(O)[O-].[Na+], 0
|
394
|
-
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, 1
|
395
|
-
O=C(C1=CC=C(C=C1)C(=O)OC)OC, 0
|
396
|
-
CC(O)CN(C)N=O, 1
|
397
|
-
[As]21O[As]3O[As](O1)O[As](O2)O3, 0
|
398
|
-
O=C(O)[C@H](CS)N.Cl, 0
|
399
|
-
CN(C)C(C)=O, 0
|
400
|
-
CN(CC(C)=O)N=O, 1
|
401
|
-
[Na+].[As](=O)[O-], 0
|
402
|
-
C(C(C)O)(O[Ca]OC(C(C)O)=O)=O, 0
|
403
|
-
O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+], 1
|
404
|
-
O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O, 1
|
405
|
-
NC1=CC2=C(C=CC=C2)C=C1, 1
|
406
|
-
O.O=C(Nc3cccc1c3O/C(=C\C1=O)C2=N\N\N=N2)c5ccc(OCCCCc4ccccc4)cc5.O=C(Nc3cccc1c3O/C(=C\C1=O)/C=2N\N=N/N=2)c5ccc(OCCCCc4ccccc4)cc5, 0
|
407
|
-
O=C(N)C1=C(N=CN1)/N=N/N(C)C, 1
|
408
|
-
C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O, 0
|
409
|
-
O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4, 0
|
410
|
-
OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO, 0
|
411
|
-
O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C, 0
|
412
|
-
O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4, 0
|
413
|
-
O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC, 0
|
414
|
-
CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56, 0
|
415
|
-
[Ni], 0
|
416
|
-
O=C(CCC(=O)O)NN(C)C, 1
|
417
|
-
OC(=O)C1=C(C=CC=C1)OC(=O)C, 0
|
418
|
-
C([O-])(C)=O.[O-]C(C)=O.[Ni+2], 0
|
419
|
-
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N, 1
|
420
|
-
OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C, 0
|
421
|
-
CN(C1=CC=CC=C1)N=O, 1
|
422
|
-
O=C1CCCCCN1, 0
|
423
|
-
ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 0
|
424
|
-
C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1, 0
|
425
|
-
S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC, 0
|
426
|
-
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC, 1
|
427
|
-
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
|
428
|
-
CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl, 0
|
429
|
-
CN(CCCCCCCCCCC)N=O, 1
|
430
|
-
O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2], 0
|
431
|
-
C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5, 0
|
432
|
-
C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2, 1
|
433
|
-
ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
|
434
|
-
O=NN1CCOCC1, 1
|
435
|
-
NC(=O)C1=CC=CN=C1, 0
|
436
|
-
CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl, 0
|
437
|
-
O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl, 1
|
438
|
-
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl, 1
|
439
|
-
C1=CC=C(C=[N+]1[O-])C2CCCN2N=O, 1
|
440
|
-
ClC1=NC(=NC(=N1)NC(C)C)NCC, 1
|
441
|
-
C(NN)(N)=O.Cl, 1
|
442
|
-
BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br, 1
|
443
|
-
O=NN(CCC1)C(C1)C(=O)O, 0
|
444
|
-
CN(CCC2)[C@@H]2[C@]1=CN=CC=C1, 0
|
445
|
-
O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1, 0
|
446
|
-
NC(=O)NNC1=CC=CC=C1, 1
|
447
|
-
O=NN(CCN1)CC1, 1
|
448
|
-
CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl, 0
|
449
|
-
N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl, 1
|
450
|
-
O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O, 0
|
451
|
-
CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl, 1
|
452
|
-
NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12, 1
|
453
|
-
OC(=O)C1=CC=CN=C1, 0
|
454
|
-
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C, 0
|
455
|
-
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, 1
|
456
|
-
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N, 1
|
457
|
-
O=C(C1=CC=CN=C1)NN, 1
|
458
|
-
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O, 1
|
459
|
-
C12C3=C(C=CC=C3)NC1=CC=CC=2, 1
|
460
|
-
N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl, 0
|
461
|
-
O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C, 0
|
462
|
-
O=NN1CCCCC1, 1
|
463
|
-
C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O, 0
|
464
|
-
OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O, 0
|
465
|
-
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, 1
|
466
|
-
O=NN1CCC[C@H]1[C@@](O)=O, 0
|
467
|
-
C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl, 0
|
468
|
-
OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O, 1
|
469
|
-
[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O, 1
|
470
|
-
Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C, 0
|
471
|
-
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O, 1
|
472
|
-
O=NN1CCCC1, 1
|
473
|
-
O=S1(=O)CCCO1, 1
|
474
|
-
OC(CC(C1)C)C(C1)C(C)C, 0
|
475
|
-
O=[N+]([O-])[O-].[Na+], 0
|
476
|
-
ClC(Cl)(Cl)Cl, 1
|
477
|
-
CC1SC(SC(N1N=O)C)C, 1
|
478
|
-
ClC1=NC(=NC(=N1)NC(C)C)NC(C)C, 0
|
479
|
-
N(C(=O)N)(N=O)CC(=O)O, 1
|
480
|
-
O=NN1CCSCC1, 1
|
481
|
-
O=C1CCO1, 1
|
482
|
-
[O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O, 0
|
483
|
-
BrC(C(=O)NC(=O)N)(CC)CC, 0
|
484
|
-
CC1=C(C=CC=C1)N=O, 1
|
485
|
-
OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl, 0
|
486
|
-
SC1=NC2=C(C=CC=C2)S1, 1
|
487
|
-
OC(=O)CN(CC(=O)O)CC(=O)O, 1
|
488
|
-
[Na+].[N-]=[N+]=[N-], 0
|
489
|
-
CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C, 0
|
490
|
-
N#[N+][O-], 0
|
491
|
-
O=C(N(CCCC)CC)SCCC, 0
|
492
|
-
[S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2], 0
|
493
|
-
O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC, 0
|
494
|
-
C1(/N=N/C2=CC=CC=C2)=CC=CC=C1, 1
|
495
|
-
N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O, 1
|
496
|
-
C[N+](=NC)[O-], 1
|
497
|
-
O=C1C[C@H](C\C=C1\C)C(C)=C, 0
|
498
|
-
O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1, 0
|
499
|
-
O=N[O-].[Na+], 1
|
500
|
-
[N+](=N/CCC)(/CCC)[O-], 1
|
501
|
-
OC1=C(C=CC=C1)O, 1
|
502
|
-
CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O, 1
|
503
|
-
S=C1NC=NC2=C1N=CN2, 0
|
504
|
-
O=[N+](C1=CC(=C(C=C1)OC)N)[O-], 1
|
505
|
-
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2, 1
|
506
|
-
C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O, 0
|
507
|
-
O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-], 1
|
508
|
-
CC(=O)NNC(=O)C, 0
|
509
|
-
COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3, 0
|
510
|
-
O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O, 1
|
511
|
-
[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O, 1
|
512
|
-
O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C, 0
|
513
|
-
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, 0
|
514
|
-
CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, 0
|
515
|
-
N(N)(CC=C)CC=C, 1
|
516
|
-
CC(=O)[O-].[O-]C(=O)C.[Ba+2], 0
|
517
|
-
N(NCC=C)CC=C.[H]Cl.[H]Cl, 1
|
518
|
-
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, 0
|
519
|
-
O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O, 1
|
520
|
-
[Cl-].[Ba+2].[Cl-].O.O, 0
|
521
|
-
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl, 1
|
522
|
-
C=CCN(CC=C)N=O, 1
|
523
|
-
C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+], 0
|
524
|
-
CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl, 1
|
525
|
-
NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12, 1
|
526
|
-
CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O, 1
|
527
|
-
NC1C=CC2=C(N=1)NC3=CC=CC=C23, 1
|
528
|
-
O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O, 0
|
529
|
-
C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+], 0
|
530
|
-
CC1=C(SSC1=S)C2=CN=CC=N2, 0
|
531
|
-
[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O, 1
|
532
|
-
CC=O, 1
|
533
|
-
O=CC1=CC=CC=C1, 1
|
534
|
-
O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl, 0
|
535
|
-
NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O, 1
|
536
|
-
N/1C(N(\C=C\1)C)=S, 1
|
537
|
-
[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O, 1
|
538
|
-
CC=NN(C)C=O, 1
|
539
|
-
C1=CC=CC=C1, 1
|
540
|
-
ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12, 1
|
541
|
-
NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N, 0
|
542
|
-
NC(C(=O)O)CCSC, 0
|
543
|
-
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O, 1
|
544
|
-
ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O, 1
|
545
|
-
NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C, 0
|
546
|
-
CC(=O)N, 1
|
547
|
-
NC1=CC=C(C2=CC=C(N)C=C2)C=C1, 1
|
548
|
-
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C, 1
|
549
|
-
NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1, 0
|
550
|
-
C1(=CC=C(C=C1)O)NC(C)=O, 1
|
551
|
-
C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl, 1
|
552
|
-
O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O, 0
|
553
|
-
O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2, 0
|
554
|
-
C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5, 1
|
555
|
-
C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+], 0
|
556
|
-
NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC, 1
|
557
|
-
O=[N+](C1=CC(=C(C=C1)N)N)[O-], 0
|
558
|
-
O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], 0
|
559
|
-
CC#N, 0
|
560
|
-
ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl, 0
|
561
|
-
O=[N+](C1=CC(=C(C=C1)C)N)[O-], 1
|
562
|
-
C1(=CC=CC=C1)C(=O)[O-].[Na+], 0
|
563
|
-
C1=COC2=C1C=CC=C2, 1
|
564
|
-
ClCl, 0
|
565
|
-
O=C(C(=NOC(=O)NC)SC)N(C)C, 0
|
566
|
-
COC1=CC=C(C=C1)O, 1
|
567
|
-
NC1=NC(=NC(=N1)N)C2=CC=CC=C2, 0
|
568
|
-
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3, 1
|
569
|
-
O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-], 1
|
570
|
-
C1=CC=C(C(OC)C(=O)O)C=C1, 0
|
571
|
-
NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl, 1
|
572
|
-
O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1, 1
|
573
|
-
O=[N+](C1=CC=C(C=C1)N)[O-], 0
|
574
|
-
N(NC(C)=O)C1=CC=C(C=C1)CO, 1
|
575
|
-
C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O, 0
|
576
|
-
O=C1OC(O)C(C(Cl)Cl)=C1Cl, 1
|
577
|
-
N(NC(C)=O)C(C1=CC=NC=C1)=O, 1
|
578
|
-
O=C1C=CC(=O)C=C1, 1
|
579
|
-
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, 1
|
580
|
-
COC1=C(C=CC=C1)[N+](=O)[O-], 1
|
581
|
-
O=C1C(C(=O)OC(=C1)C)C(=O)C, 0
|
582
|
-
N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4, 0
|
583
|
-
ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
|
584
|
-
[O-]\[N+](C)=N/CC, 1
|
585
|
-
O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-], 0
|
586
|
-
C1(NNC(C)=O)=CC=CC=C1, 1
|
587
|
-
N1C2=C(C=CC=C2)N=N1, 0
|
588
|
-
CC(=C)CCl, 1
|
589
|
-
O=C(N(CC(C)=O)N=O)NCCCl, 1
|
590
|
-
N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl, 0
|
591
|
-
CBr, 0
|
592
|
-
O=[N+](C1=CC=CC=C1)[O-], 1
|
593
|
-
ClC(C1=CC=CC=C1)(Cl)Cl, 1
|
594
|
-
N(C(=O)N)(N=O)CC(C)=O, 1
|
595
|
-
CC(OC)(C)C, 1
|
596
|
-
O=[N+](C1=CC2=C(C=C1)NC=N2)[O-], 1
|
597
|
-
O=C(C1=CC=CC=C1)NN, 1
|
598
|
-
NN, 1
|
599
|
-
NC(=O)OC, 1
|
600
|
-
ClC1=C(C=CC=C1)[N+](=O)[O-], 1
|
601
|
-
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O, 1
|
602
|
-
OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl, 0
|
603
|
-
OS(=O)(=O)O.NN, 1
|
604
|
-
O=C(NN)OC, 0
|
605
|
-
O=[N+](C1=CC=C(C=C1)Cl)[O-], 1
|
606
|
-
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N, 1
|
607
|
-
C1(N=C(SC=1)NN)C2=CC=C(C=C2)N, 1
|
608
|
-
O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC, 1
|
609
|
-
Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO, 0
|
610
|
-
NC1=C(C=CC(=C1)N)Cl, 1
|
611
|
-
S=C(N1CCOCC1)SN1CCOCC1, 1
|
612
|
-
NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O, 1
|
613
|
-
[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O, 1
|
614
|
-
O=[N+](CC)[O-], 0
|
615
|
-
CC(=O)OCC1=CC=CC=C1, 1
|
616
|
-
NC1=C(C=CC(=C1)Cl)N, 1
|
617
|
-
N1=C(SC2=C1C=CC=C2)SN3CCOCC3, 0
|
618
|
-
NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1, 1
|
619
|
-
OCC1=CC=CC=C1, 0
|
620
|
-
Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O, 0
|
621
|
-
O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl, 0
|
622
|
-
O=C(O)Cc1ccc(cc1)NC(C)=O, 0
|
623
|
-
ClCC1=CC=CC=C1, 1
|
624
|
-
ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-], 1
|
625
|
-
ClC1=C(C=CC(=C1)N)C, 0
|
626
|
-
O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl, 0
|
627
|
-
[O-][N+](=O)c1ccc2c3ccccc3Cc2c1, 1
|
628
|
-
OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-], 1
|
629
|
-
NC1=CC(=CC=C1C)Cl, 1
|
630
|
-
CN(N)C=O, 1
|
631
|
-
O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-], 1
|
632
|
-
C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl, 1
|
633
|
-
C=CC=O, 0
|
634
|
-
C1(=C(C=CC(=C1)Cl)N)C.[H]Cl, 1
|
635
|
-
O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1, 0
|
636
|
-
[O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O, 1
|
637
|
-
C=CC(OCC)OCC, 0
|
638
|
-
C(CCl)(F)(F)F, 1
|
639
|
-
N(C1=CC=CC=C1)NC2=CC=CC=C2, 1
|
640
|
-
C=C/C=N/O, 0
|
641
|
-
CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O, 1
|
642
|
-
NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1, 1
|
643
|
-
ClC(Cl)C(F)(F)F, 1
|
644
|
-
O=C(C(=C)C)OC, 0
|
645
|
-
NC(=O)C=C, 1
|
646
|
-
[Be+2].O=S(=O)([O-])[O-], 0
|
647
|
-
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1, 0
|
648
|
-
CS(=O)(=O)OC, 1
|
649
|
-
[O-][N+](C)=O, 1
|
650
|
-
ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C, 1
|
651
|
-
OC(=O)C=C, 0
|
652
|
-
OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C, 0
|
653
|
-
N=C(N(N=O)C)N[N+](=O)[O-], 1
|
654
|
-
O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-], 0
|
655
|
-
ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1, 1
|
656
|
-
C=CC#N, 1
|
657
|
-
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-], 1
|
658
|
-
O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F, 0
|
659
|
-
OC1=CC=C(C=C1)O, 1
|
660
|
-
C1=C(C=CC=C1)C2=CC=CC=C2, 0
|
661
|
-
O=C(C1=CC=CC=C1)CCl, 0
|
662
|
-
OC1=CC=C(C=C1)OCC2=CC=CC=C2, 0
|
663
|
-
OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2, 1
|
664
|
-
ClCC(=O)C1=CC=C(NC(=O)C)C=C1, 0
|
665
|
-
O=[N+](CCC)[O-], 0
|
666
|
-
C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C, 1
|
667
|
-
NC1=CC=C(C=C1)Cl, 0
|
668
|
-
CC([N+](=O)[O-])C, 0
|
669
|
-
NC(=O)CCCCC(=O)N, 0
|
670
|
-
OCC(CO)(CBr)CBr, 1
|
671
|
-
C1(=CC=C(Cl)C=C1)N.[H]Cl, 1
|
672
|
-
C(C1C=CC=CC=1)(=O)N(N=O)C, 1
|
673
|
-
OC(=O)CC[N+](=O)[O-], 0
|
674
|
-
CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2, 1
|
675
|
-
O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1
|
676
|
-
C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C, 0
|
677
|
-
ClC1=CC=CC=C1C=C(C#N)C#N, 0
|
678
|
-
C1(=CC(=CC(=C1N)C)C)C.[H]Cl, 1
|
679
|
-
CN(N=O)C(=O)NCCC[C@H](N)C(O)=O, 1
|
680
|
-
O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-], 1
|
681
|
-
CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC, 0
|
682
|
-
O=[N+](C1=CC2=CC=CN=C2C=C1)[O-], 0
|
683
|
-
C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC, 1
|
684
|
-
CC(CCl)OC(C)CCl, 1
|
685
|
-
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC, 1
|
686
|
-
O=[N+](C1=CC=CC2=CC=CN=C12)[O-], 1
|
687
|
-
O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O, 1
|
688
|
-
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC, 0
|
689
|
-
N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O, 1
|
690
|
-
C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl, 0
|
691
|
-
CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C, 1
|
692
|
-
O=C1N(CCC1)C, 1
|
693
|
-
N1C(N(CC(C1=O)C)N=O)=O, 0
|
694
|
-
CC(C=NOC(=O)NC)(SC)C, 0
|
695
|
-
[O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O, 0
|
696
|
-
CNC1=NC=NC2=C1N=CN2, 0
|
697
|
-
O=NN1CCC(=O)NC1=O, 1
|
698
|
-
O=C(N(CCO)N=O)NCC, 1
|
699
|
-
O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-], 1
|
700
|
-
O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1, 0
|
701
|
-
O=C(N(CCO)N=O)N, 1
|
702
|
-
CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
|
703
|
-
O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
|
704
|
-
ClCOCCl, 1
|
705
|
-
N(CC(CO)O)(CC(O)C)N=O, 1
|
706
|
-
O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2], 1
|
707
|
-
N(CC(CO)O)(CC(C)=O)N=O, 1
|
708
|
-
O=C1C(NC(=O)N1)NC(=O)N, 0
|
709
|
-
CC(C/C=N/N(C=O)C)C, 1
|
710
|
-
O=C(N(CCCO)N=O)N, 1
|
711
|
-
CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl, 0
|
712
|
-
C=CCO, 0
|
713
|
-
C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O, 1
|
714
|
-
OC1=C(C=CC(=C1)C)O, 1
|
715
|
-
O=P(OCCCl)(OCCCl)OCCCl, 1
|
716
|
-
C=CCCl, 0
|
717
|
-
OC1=CC=CC2=CC=CN=C12, 0
|
718
|
-
O=C(N(CCO)N=O)NCCCl, 1
|
719
|
-
OC(C=C)C1=CC=C2OCOC2=C1, 1
|
720
|
-
Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O, 0
|
721
|
-
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br, 1
|
722
|
-
C1CO1, 1
|
723
|
-
C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl, 0
|
724
|
-
O=C(N(CC(C)O)N=O)NCCCl, 1
|
725
|
-
O=C(CC(C)C)OCC=C, 1
|
726
|
-
S=C1NCCN1, 1
|
727
|
-
C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1, 1
|
728
|
-
ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N, 1
|
729
|
-
N(CC(C)O)(CCO)N=O, 1
|
730
|
-
NC(=O)N(CC=C)N=O, 1
|
731
|
-
O=C1NCCN1, 0
|
732
|
-
FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1, 1
|
733
|
-
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O, 1
|
734
|
-
[Na+].[Na+].S=C(NCCNC(=S)[S-])[S-], 0
|
735
|
-
CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl, 0
|
736
|
-
CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N, 1
|
737
|
-
S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, 0
|
738
|
-
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O, 1
|
739
|
-
N(CC(=O)[O-])CC(=O)O.[Na+], 0
|
740
|
-
ClCCl, 1
|
741
|
-
CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1, 1
|
742
|
-
C=CCNN.HCl, 1
|
743
|
-
C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C, 0
|
744
|
-
O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2, 0
|
745
|
-
CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC, 1
|
746
|
-
OC(=O)CC1=CNC2=C1C=CC=C2, 0
|
747
|
-
O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+], 0
|
748
|
-
C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 0
|
749
|
-
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC, 1
|
750
|
-
O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C, 1
|
751
|
-
O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N, 1
|
752
|
-
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+], 1
|
753
|
-
OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C, 0
|
754
|
-
O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+], 1
|
755
|
-
O=[W](=O)([O-])[O-].[Na+].[Na+], 0
|
756
|
-
C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl, 1
|
757
|
-
CCNN.[H]Cl, 1
|
758
|
-
CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl, 1
|
759
|
-
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+], 1
|
760
|
-
O=C(N(CC)N=O)NCCO, 1
|
761
|
-
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
|
762
|
-
N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1, 1
|
763
|
-
O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N, 1
|
764
|
-
O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O, 0
|
765
|
-
O=C(N(CC)N=O)NCC(=O)C, 1
|
766
|
-
CNN, 1
|
767
|
-
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N, 1
|
768
|
-
O=S(=O)(C1=C(C=CC=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+], 0
|
769
|
-
O=C1NC(=O)NC=C1, 1
|
770
|
-
N#CN(CC)N=O, 1
|
771
|
-
IC(I)I, 0
|
772
|
-
N(C)[N+].S(=O)(=O)([O-])O, 1
|
773
|
-
O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N, 1
|
774
|
-
COc3ccccc3N2CCN(CCCN\C1=C\C(=O)N(C)C(=O)N1C)CC2, 0
|
775
|
-
O=C(NCCCN(CC)CC)CN1N=CC(C3=CC=CC=C3)=C1C2=CC=CC=C2.O=C(O)/C([H])=C([H])/C(O)=O, 0
|
776
|
-
NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1, 1
|
777
|
-
C(N)(N)=O, 0
|
778
|
-
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C, 1
|
779
|
-
CC1=C2C(=CC=C1)C=CC=C2, 0
|
780
|
-
C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+], 0
|
781
|
-
NC(=O)OCC, 1
|
782
|
-
CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O, 0
|
783
|
-
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl, 1
|
784
|
-
CC2=CC1=CC=CC=C1C=C2, 0
|
785
|
-
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O, 1
|
786
|
-
O=S(=O)([O-])[O-].[V+2]=O, 0
|
787
|
-
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O, 0
|
788
|
-
O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C, 1
|
789
|
-
CN[N+](=O)[O-], 1
|
790
|
-
NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1, 1
|
791
|
-
NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1, 1
|
792
|
-
C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O, 0
|
793
|
-
OC1=C(C=C(C=C1)CC=C)OC, 0
|
794
|
-
C1(C(OCC(C)C)=O)=CC=C(O)C=C1, 0
|
795
|
-
OB(O)O, 0
|
796
|
-
Cl.N#Cc1ccc(cc1)C3CCCc2cncn23, 0
|
797
|
-
Br(=O)(=O)[O-].[K+], 1
|
798
|
-
C(CCCN(N=O)C)(O)C1C=NC=CC=1, 1
|
799
|
-
O=CCBr, 0
|
800
|
-
O=C(C1=CC=CN=C1)CCCN(N=O)C, 1
|
801
|
-
CC(=O)OC=C, 1
|
802
|
-
[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1, 0
|
803
|
-
CC(CON=O)C, 1
|
804
|
-
C=CBr, 1
|
805
|
-
O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2, 0
|
806
|
-
O=[N+](C1=CN=C(S1)N)[O-], 1
|
807
|
-
ClC(Cl)Br, 1
|
808
|
-
O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O, 1
|
809
|
-
NC(=O)OC=C, 1
|
810
|
-
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, 1
|
811
|
-
CCBr, 1
|
812
|
-
S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC, 0
|
813
|
-
FC(C(OC(F)F)Cl)(F)F, 0
|
814
|
-
C=CCl, 1
|
815
|
-
O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N, 1
|
816
|
-
O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N, 0
|
817
|
-
O=C(NCO)C=C, 1
|
818
|
-
C=CF, 1
|
819
|
-
CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C, 1
|
820
|
-
.[Cl-].[Fe+3].[Cl-].[Cl-], 0
|
821
|
-
COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O, 1
|
822
|
-
C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl, 1
|
823
|
-
NCCS(O)(=O)=O, 0
|
824
|
-
[Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O, 0
|
825
|
-
O=C(C1=CC=NC=C1)NN, 1
|
826
|
-
CC1=CC2=CC=CN=C2C=C1, 0
|
827
|
-
O=C(N1)N(C2OCCC2)C=C(F)C1=O, 0
|
828
|
-
N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C, 0
|
829
|
-
NC(=O)C1=CC=NC=C1, 0
|
830
|
-
CC1=CC=CC2=CC=CN=C12, 0
|
831
|
-
C=C(Cl)Cl, 1
|
832
|
-
Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl, 0
|
833
|
-
OC(=O)C1=CC=NC=C1, 0
|
834
|
-
C=CC1=CC=C(C=C1)C, 0
|
835
|
-
C=C(F)F, 0
|
836
|
-
C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O, 0
|
837
|
-
COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2, 1
|
838
|
-
NC1=CC=C(C=C1)C2=CC=CC=C2, 1
|
839
|
-
CC1(CC(=CC(=O)C1)C)C, 1
|
840
|
-
CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl, 0
|
841
|
-
O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C, 0
|
842
|
-
NC3=CC1=C(C=C3)OC2=C1C=CC=C2, 1
|
843
|
-
O=C1N(C=C)CCC1, 1
|
844
|
-
CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4, 0
|
845
|
-
O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1, 1
|
846
|
-
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+], 1
|
847
|
-
ClCCN[P]1(=O)OCCCN1CCCl, 1
|
848
|
-
N1(C(=CN=C1C)[N+](=O)[O-])CCO, 1
|
849
|
-
OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1, 0
|
850
|
-
O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O, 0
|
851
|
-
CC(=C)C=C, 1
|
852
|
-
CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C, 0
|
853
|
-
C1(N=CNN=1)N, 1
|
854
|
-
O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl, 0
|
855
|
-
[Na+].[F-], 0
|
856
|
-
OC(C)C, 0
|
857
|
-
O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C, 1
|
858
|
-
OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C, 0
|
859
|
-
OC(=O)CCCCCCCCCCN, 1
|
860
|
-
NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl, 1
|
861
|
-
NC1=CC=C(C=C1)C2=CC=C(C=C2)F, 1
|
862
|
-
CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C, 0
|
863
|
-
ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl, 1
|
864
|
-
Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C, 0
|
865
|
-
Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl, 0
|
866
|
-
Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2, 1
|
867
|
-
O=C(NC1=CC=CC(=C1)Cl)OC(C)C, 0
|
868
|
-
CC(C)C=O, 0
|
869
|
-
ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N, 0
|
870
|
-
O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl, 0
|
871
|
-
N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C, 0
|
872
|
-
C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O, 0
|
873
|
-
ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2, 1
|
874
|
-
CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2, 1
|
875
|
-
O=C1C(=CNC(=O)N1)F, 1
|
876
|
-
O=C(NC1=CC=CC=C1)OC(C)C, 0
|
877
|
-
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H], 1
|
878
|
-
CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC, 0
|
879
|
-
O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl, 0
|
880
|
-
C1=C(C(=C(C=C1O)C)N(C)C)C, 0
|
881
|
-
C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl, 0
|
882
|
-
C/C=C/C1=CC2=C(C=C1)OCO2, 0
|
883
|
-
O=[Mo](=O)=O, 1
|
884
|
-
[N+].[O-], 0
|
885
|
-
C1(C(=CC=C(C=1)C)C)N.[H]Cl, 1
|
886
|
-
ClC(CCl)(Cl)Cl, 1
|
887
|
-
O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C, 0
|
888
|
-
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O, 0
|
889
|
-
O=C1C(O)=COC(CO)=C1, 1
|
890
|
-
ClC(C(Cl)Cl)Cl, 1
|
891
|
-
C=O, 1
|
892
|
-
O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C, 0
|
893
|
-
CC(=C)C#N, 0
|
894
|
-
ClC(=C(Cl)Cl)Cl, 1
|
895
|
-
O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O, 1
|
896
|
-
[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O, 0
|
897
|
-
O=C(O)COC1=C(C)C=C(Cl)C=C1, 0
|
898
|
-
OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C, 1
|
899
|
-
O=C(N(CCCCC)N=O)N, 1
|
900
|
-
CCC(C)=NO, 1
|
901
|
-
C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1, 0
|
902
|
-
ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl, 1
|
903
|
-
O(C)c1cc(CC=C)ccc1OC, 1
|
904
|
-
ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1, 0
|
905
|
-
CC1=NC=CN1, 1
|
906
|
-
C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl, 0
|
907
|
-
Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23, 0
|
908
|
-
C/C=C/C1=CC=C(C=C1)OC, 0
|
909
|
-
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, 1
|
910
|
-
[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O, 1
|
911
|
-
S=C(N(CC)CC)SSC(=S)N(CC)CC, 0
|
912
|
-
S=C([S-])NCCNC([S-])=S.[Zn+2], 0
|
913
|
-
O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2, 0
|
914
|
-
O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+], 0
|
915
|
-
ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl, 0
|
916
|
-
O=CNN, 1
|
917
|
-
[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2], 1
|
918
|
-
O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+], 0
|
919
|
-
C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl, 1
|
920
|
-
S=C(S[Pb]SC(N(C)C)=S)N(C)C, 0
|
921
|
-
F/C(F)=C(\F)F, 1
|
922
|
-
[N+](=O)([O-])c1ccccc1C, 1
|
923
|
-
O=C(N(C)C)Cl, 1
|
924
|
-
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, 1
|
925
|
-
OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1, 0
|
926
|
-
C(S)(=S)N(C)C.N(C)C, 0
|
927
|
-
O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl, 0
|
928
|
-
O=C(O)\C=C/C(O)=O.O=C(NC3CC(N4C)CCC4C3)C1=C2C(CC(C)(C)O2)=CC(Cl)=C1, 0
|
929
|
-
OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2, 0
|
930
|
-
NC1=CC=CC=C1[H]Cl, 1
|
931
|
-
C[N+](CCCCCCCCCCCC)(C)[O-], 0
|
932
|
-
C1=COC=C1, 1
|
933
|
-
C1CCCO1, 1
|
934
|
-
C1(=C(C=CC=C1)N)OC.[H]Cl, 1
|
935
|
-
O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O, 1
|
936
|
-
CN(C=O)C, 0
|
937
|
-
O=CC1=CC=CO1, 1
|
938
|
-
O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1, 0
|
939
|
-
C1(=CC=C(N)C=C1)OC.[H]Cl, 0
|
940
|
-
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, 1
|
941
|
-
CN(C)N, 1
|
942
|
-
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O, 1
|
943
|
-
C1=CC=CC=C1C(COC(N)=O)COC(N)=O, 1
|
944
|
-
NC1=C(C=CC=C1)C(=O)O, 0
|
945
|
-
N(NC)C.[H]Cl.[H]Cl, 1
|
946
|
-
O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3, 0
|
947
|
-
[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O, 1
|
948
|
-
S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2], 0
|
949
|
-
[Cl-].OC[P+](CO)(CO)CO, 0
|
950
|
-
C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl, 0
|
951
|
-
[O-][N+](=O)N(C)C, 1
|
952
|
-
S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2], 0
|
953
|
-
OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO, 0
|
954
|
-
CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl, 1
|
955
|
-
OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl, 0
|
956
|
-
S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2], 1
|
957
|
-
S=C(N(C)C)SSC(=S)N(C)C, 0
|
958
|
-
NN(C=O)CCC, 1
|
959
|
-
O=C(OC)C1=CCCN(C)C1.[H]Cl, 1
|
960
|
-
CC(C)(CO)CCCCCCC(C)(C)CO, 0
|
961
|
-
OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O, 0
|
962
|
-
S=C(N(C)C)SC(=S)N(C)C, 0
|
963
|
-
O=C(C1=CC(=C(C(=C1)O)O)O)OCCC, 0
|
964
|
-
[K+].[I-], 1
|
965
|
-
C\C(C)=C/Cl, 1
|
966
|
-
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
|
967
|
-
O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-], 1
|
968
|
-
CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC, 0
|
969
|
-
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2, 1
|
970
|
-
C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O, 0
|
971
|
-
[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C, 1
|
972
|
-
Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2, 1
|
973
|
-
N#[N+]C1=CC=CC=C1.F[B-](F)(F)F, 0
|
974
|
-
S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C, 0
|
975
|
-
OC(COC(C)(C)C)C, 1
|
976
|
-
CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-], 0
|
977
|
-
Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3, 1
|
978
|
-
O=C2C=1/N=C\NC=1N(C)C(=O)N2C, 0
|
979
|
-
N1=CC=CC=C1, 1
|
980
|
-
O=NN(C(=O)N)CCC, 1
|
981
|
-
O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O, 1
|
982
|
-
N(CCN(C)C)(C)N=O, 1
|
983
|
-
N1C(=NC2=C1C=CC=C2)C3=CSC=N3, 0
|
984
|
-
[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O, 1
|
985
|
-
CC=C, 0
|
986
|
-
OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5, 0
|
987
|
-
OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1, 0
|
988
|
-
CC(CO)O, 0
|
989
|
-
O=NN(CCN1N=O)CCC1, 1
|
990
|
-
N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N, 1
|
991
|
-
Cl[Mg]Cl.O.O.O.O.O.O, 0
|
992
|
-
S=P(N1CC1)(N1CC1)N1CC1, 1
|
993
|
-
ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl, 0
|
994
|
-
CC1CO1, 1
|
995
|
-
N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, 1
|
996
|
-
C1(CN(N=O)CC(O1)C)C, 1
|
997
|
-
[O-]P(=O)=O.[Na+], 0
|
998
|
-
NNCCC.[H]Cl, 1
|
999
|
-
O=NN1CCN(N=O)CC1, 1
|
1000
|
-
O=C1C=C(NC(=S)N1)CCC, 1
|
1001
|
-
O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, 0
|
1002
|
-
CCOC(=O)N(C)N=O, 1
|
1003
|
-
CC(=S)N, 1
|
1004
|
-
O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, 0
|
1005
|
-
O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, 0
|
1006
|
-
C1N(COC1)N=O, 1
|
1007
|
-
CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, 0
|
1008
|
-
O=C1C=CC(=O)NN1, 0
|
1009
|
-
O=C(N(CCC1=CC=CC=C1)N=O)N, 1
|
1010
|
-
OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, 0
|
1011
|
-
O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, 0
|
1012
|
-
C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C, 0
|
1013
|
-
C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, 0
|
1014
|
-
C(=C/C=O)\[O-].[Na+], 1
|
1015
|
-
C([S-])#N.[Na+], 0
|
1016
|
-
CCCCOP(=O)(OCCCC)OCCCC, 1
|
1017
|
-
C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, 1
|
1018
|
-
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
|
1019
|
-
O=S(=O)([O-])[O-].O.[Mn+2], 0
|
1020
|
-
N1C=CC=C(C=1)C2N(N=O)CCC2, 1
|
1021
|
-
F[B-](F)(F)F.[Na+], 0
|
1022
|
-
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, 1
|
1023
|
-
OC(CO)CCl, 0
|
1024
|
-
Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, 0
|
1025
|
-
O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, 0
|
1026
|
-
NC(=S)NN, 0
|
1027
|
-
C1COCCO1, 1
|
1028
|
-
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO, 0
|
1029
|
-
O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C, 0
|
1030
|
-
O=C1NC(=S)NC=C1, 1
|
1031
|
-
NC(=O)C1=NC=CN=C1, 0
|
1032
|
-
S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, 0
|
1033
|
-
OCC1CO1, 1
|
1034
|
-
NC1=C(C=CC(=C1)N)C, 1
|
1035
|
-
COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, 1
|
1036
|
-
[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, 1
|
1037
|
-
NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, 1
|
1038
|
-
S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1, 0
|
1039
|
-
CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, 0
|
1040
|
-
NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
|
1041
|
-
C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
|
1042
|
-
O=NN(CCCCC)CCCCC, 1
|
1043
|
-
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
|
1044
|
-
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
|
1045
|
-
NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
|
1046
|
-
C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
|
1047
|
-
O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, 0
|
1048
|
-
CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
|
1049
|
-
N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
|
1050
|
-
Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
|
1051
|
-
S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
|
1052
|
-
N#CC(C1=CC=CC=C1)C2=CC=CC=C2, 0
|
1053
|
-
[Sn+2].[Cl-].[Cl-], 0
|
1054
|
-
[Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5, 0
|
1055
|
-
O=[Ti]=O, 0
|
1056
|
-
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+], 1
|
1057
|
-
C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
|
1058
|
-
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
|
1059
|
-
O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
|
1060
|
-
[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
|
1061
|
-
C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
|
1062
|
-
Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
|
1063
|
-
O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
|
1064
|
-
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
|
1065
|
-
C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
|
1066
|
-
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+], 1
|
1067
|
-
N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1
|