lazar 0.0.1
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- checksums.yaml +7 -0
- data/.gitignore +10 -0
- data/.yardopts +4 -0
- data/Gemfile +2 -0
- data/LICENSE +674 -0
- data/README.md +44 -0
- data/Rakefile +1 -0
- data/VERSION +1 -0
- data/ext/lazar/extconf.rb +87 -0
- data/java/CdkDescriptorInfo.class +0 -0
- data/java/CdkDescriptorInfo.java +22 -0
- data/java/CdkDescriptors.class +0 -0
- data/java/CdkDescriptors.java +141 -0
- data/java/Jmol.jar +0 -0
- data/java/JoelibDescriptorInfo.class +0 -0
- data/java/JoelibDescriptorInfo.java +15 -0
- data/java/JoelibDescriptors.class +0 -0
- data/java/JoelibDescriptors.java +60 -0
- data/java/Rakefile +15 -0
- data/java/cdk-1.4.19.jar +0 -0
- data/java/joelib2.jar +0 -0
- data/java/log4j.jar +0 -0
- data/lazar.gemspec +29 -0
- data/lib/SMARTS_InteLigand.txt +983 -0
- data/lib/algorithm.rb +21 -0
- data/lib/bbrc.rb +165 -0
- data/lib/classification.rb +107 -0
- data/lib/compound.rb +254 -0
- data/lib/crossvalidation.rb +187 -0
- data/lib/dataset.rb +334 -0
- data/lib/descriptor.rb +247 -0
- data/lib/error.rb +66 -0
- data/lib/feature.rb +97 -0
- data/lib/lazar-model.rb +170 -0
- data/lib/lazar.rb +69 -0
- data/lib/neighbor.rb +25 -0
- data/lib/opentox.rb +22 -0
- data/lib/overwrite.rb +119 -0
- data/lib/regression.rb +199 -0
- data/lib/rest-client-wrapper.rb +98 -0
- data/lib/similarity.rb +58 -0
- data/lib/unique_descriptors.rb +120 -0
- data/lib/validation.rb +114 -0
- data/mongoid.yml +8 -0
- data/test/all.rb +5 -0
- data/test/compound.rb +100 -0
- data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
- data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
- data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
- data/test/data/EPAFHM.csv +618 -0
- data/test/data/EPAFHM.medi.csv +100 -0
- data/test/data/EPAFHM.mini.csv +22 -0
- data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
- data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
- data/test/data/ISSCAN-multi.csv +59 -0
- data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
- data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
- data/test/data/acetaldehyde.sdf +14 -0
- data/test/data/boiling_points.ext.sdf +11460 -0
- data/test/data/cpdb_100.csv +101 -0
- data/test/data/hamster_carcinogenicity.csv +86 -0
- data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
- data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
- data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
- data/test/data/hamster_carcinogenicity.mini.csv +11 -0
- data/test/data/hamster_carcinogenicity.ntriples +618 -0
- data/test/data/hamster_carcinogenicity.sdf +2805 -0
- data/test/data/hamster_carcinogenicity.xls +0 -0
- data/test/data/hamster_carcinogenicity.yaml +352 -0
- data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
- data/test/data/kazius.csv +4070 -0
- data/test/data/multi_cell_call.csv +1067 -0
- data/test/data/multi_cell_call_no_dup.csv +1057 -0
- data/test/data/multicolumn.csv +8 -0
- data/test/data/rat_feature_dataset.csv +1179 -0
- data/test/data/wrong_dataset.csv +8 -0
- data/test/dataset-long.rb +117 -0
- data/test/dataset.rb +199 -0
- data/test/descriptor-long.rb +26 -0
- data/test/descriptor.rb +83 -0
- data/test/error.rb +24 -0
- data/test/feature.rb +65 -0
- data/test/fminer-long.rb +38 -0
- data/test/fminer.rb +52 -0
- data/test/lazar-fminer.rb +50 -0
- data/test/lazar-long.rb +72 -0
- data/test/lazar-physchem-short.rb +27 -0
- data/test/setup.rb +6 -0
- data/test/validation.rb +41 -0
- metadata +212 -0
@@ -0,0 +1,850 @@
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STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mutagenicity
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2
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CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,active
|
3
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+
N1C2=C(C=CC=C2)N=N1,active
|
4
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+
CN(C)N,active
|
5
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+
O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
|
6
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+
C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
|
7
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+
N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
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8
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+
N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,active
|
9
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+
N1C(=NC2=C1C=CC=C2)C3=CSC=N3,active
|
10
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+
[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+],active
|
11
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+
O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C,active
|
12
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+
NC(=S)NC1=C2C(=CC=C1)C=CC=C2,active
|
13
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+
NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
|
14
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+
Nc(c(ccc1)C)c1C,active
|
15
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+
CC1=CC2=CC=CN=C2C=C1,active
|
16
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+
NC(=O)CC1=C2C(=CC=C1)C=CC=C2,active
|
17
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+
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+],active
|
18
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+
NC(=O)N(CC)N=O,active
|
19
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+
O=C1C(O)=COC(CO)=C1,active
|
20
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+
N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
|
21
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+
N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,active
|
22
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+
CS(=O)(=O)OC,active
|
23
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+
O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
|
24
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+
N(NC)C.[H]Cl.[H]Cl,active
|
25
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+
COC1=CC(=C(C=C1)N)C,active
|
26
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+
IC(I)I,active
|
27
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+
N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
|
28
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+
O=C(OCC)CBr,active
|
29
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+
N=C(N(CCC)N=O)N[N+](=O)[O-],active
|
30
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+
N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
|
31
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+
N=C(N(N=O)C)N[N+](=O)[O-],active
|
32
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+
O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
|
33
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+
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
|
34
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+
N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
|
35
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+
N#CN(CC)N=O,active
|
36
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+
ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
|
37
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+
S=C1NCCN1,active
|
38
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+
NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
|
39
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+
O=NN(C(=O)N)CCC,active
|
40
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+
Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,active
|
41
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+
NC1=CC=CC(C)=C1.[H]Cl,active
|
42
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+
NC1=CC=C3C(N=C2C=C(C=CC2=C3)N)=C1.NC4=CC=C6C(N=C5C=C(C=CC5=C6)N)=C4.Cl.Cl.O,active
|
43
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+
NC1=CC2=C(C=CC=C2)C=C1,active
|
44
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+
NC1=CC=CC2=C1C=CC=C2,active
|
45
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+
O(CC1(C)C)C1=O,active
|
46
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+
O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,active
|
47
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+
O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
|
48
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+
CCN(CC)N=O,active
|
49
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+
NNC1=CC=CC=C1,active
|
50
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+
NN,active
|
51
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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],active
|
52
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+
NNC1=CC=CC=C1.[H]Cl,active
|
53
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+
NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
|
54
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+
NC1=C(C=CC(=C1)N)Cl,active
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55
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+
NC1=C(C=CC(=C1)N)C,active
|
56
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+
NC1=C2C(=CC=C1)C(=CC=C2)N,active
|
57
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+
NC1=C(C=CC(=C1)NC(=O)C)OCC,active
|
58
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+
NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
|
59
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+
O=[O+1][O-1],active
|
60
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+
C1(NC(CN1N=O)=O)=O,active
|
61
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+
NC1=C(C=C(C=C1Cl)N)Cl,active
|
62
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+
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
|
63
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+
NC1=CC=C(C=C1)N,active
|
64
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+
CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
|
65
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+
NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
|
66
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+
NC1=CC(=CC=C1)N,active
|
67
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+
NC(=O)OCC,active
|
68
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+
NC1=CC=C(C=C1)C2=CC=CC=C2,active
|
69
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+
NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,active
|
70
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+
C=CCCl,active
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71
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+
C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,active
|
72
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+
O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
|
73
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+
CC(=O)NC1=CC=C(C=C1)OCC,active
|
74
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+
CC([N+](=O)[O-])C,active
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75
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+
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
|
76
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+
Cl\C=C\CCl,active
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77
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+
ClC([N+](=O)[O-])(Cl)Cl,active
|
78
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+
O=CCCl,active
|
79
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+
C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,active
|
80
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+
C\C(C)=C/Cl,active
|
81
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+
CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
|
82
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+
ClC(Cl)Br,active
|
83
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+
CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
|
84
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+
ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,active
|
85
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+
ClC(C1=CC=CC=C1)(Cl)Cl,active
|
86
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+
ClC(C(O)O)(Cl)Cl,active
|
87
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+
Cl\C=C\CCl,active
|
88
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+
O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
|
89
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+
C1CN1,active
|
90
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+
ClCCOCCCl,active
|
91
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+
CCC1CO1,active
|
92
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+
CC1CC(OC(O1)C)OC(=O)C,active
|
93
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+
CC1=CC=CC2=CC=CN=C12,active
|
94
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+
CC1CO1,active
|
95
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+
CC1CC(OC(O1)C)OC(=O)C,active
|
96
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+
CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
|
97
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+
C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O,active
|
98
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+
NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
|
99
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+
CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
|
100
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+
NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
|
101
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+
C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,active
|
102
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+
N(C1=CC=CC=C1)NC2=CC=CC=C2,active
|
103
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+
CCCCCN(N=O)C(=N)N[N+]([O-])=O,active
|
104
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+
COC1=C(C=CC=C1)[N+](=O)[O-],active
|
105
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+
ClCCN(CCCl)[P]1(=O)NCCCO1,active
|
106
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+
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
|
107
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+
CN(C(=O)N)N=O,active
|
108
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+
C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
|
109
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+
ClCCCl,active
|
110
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+
O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
|
111
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+
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
|
112
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+
ClCCl,active
|
113
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+
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
|
114
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+
O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,active
|
115
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+
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
|
116
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+
CNN,active
|
117
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+
CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,active
|
118
|
+
N1C(N(CC(C1=O)C)N=O)=O,active
|
119
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+
CN(N=O)C,active
|
120
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+
CN(CC)N=O,active
|
121
|
+
O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,active
|
122
|
+
ClC1=C(C=CC=C1)[N+](=O)[O-],active
|
123
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+
ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
|
124
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+
ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
|
125
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+
ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,active
|
126
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+
O=NN(CCCC)CCCC,active
|
127
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+
ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
|
128
|
+
CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
|
129
|
+
O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,active
|
130
|
+
C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,active
|
131
|
+
O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
|
132
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+
ClCC(Cl)CCl,active
|
133
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+
ClCC(=O)C1=CC=C(NC(=O)C)C=C1,active
|
134
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+
C1CO1,active
|
135
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+
NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,active
|
136
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+
S=C1NC=NC2=C1N=CN2,active
|
137
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+
ClC1=CC=CC=C1C=C(C#N)C#N,active
|
138
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+
BrC(Br)Br,active
|
139
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+
O1C2C1CCC(C2)C1CO1,active
|
140
|
+
O1C(=CC=C1[N+](=O)[O-])/C(=N/O)N,active
|
141
|
+
ClC/C=C/CCl,active
|
142
|
+
S=P(N1CC1)(N1CC1)N1CC1,active
|
143
|
+
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
|
144
|
+
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,active
|
145
|
+
O=S1(=O)CCCO1,active
|
146
|
+
C1C(OC(O1)C(C)I)CO,active
|
147
|
+
OC(CO)CCl,active
|
148
|
+
O=NN1CCC1,active
|
149
|
+
NC1=CC(=CC=C1OC)C,active
|
150
|
+
OC(COC(C)(C)C)C,active
|
151
|
+
O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],active
|
152
|
+
OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],active
|
153
|
+
C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,active
|
154
|
+
OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,active
|
155
|
+
O=P(OC=C(Cl)Cl)(OC)OC,active
|
156
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+
O=NN(CCN1)CC1,active
|
157
|
+
O=NN(CCCCCC1)CCCCCC1,active
|
158
|
+
O=NN1CCC(=O)NC1=O,active
|
159
|
+
O=NN(CCN1N=O)CCC1,active
|
160
|
+
O=C(O[C@@H]1CCN2[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,active
|
161
|
+
O=N[O-].[Na+],active
|
162
|
+
O=NN(CCC)CCC,active
|
163
|
+
O=NN(CC=C1)CC1,active
|
164
|
+
C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
|
165
|
+
O=P(H)(OC)OC,active
|
166
|
+
[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
|
167
|
+
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
|
168
|
+
O=NN1CCCC1,active
|
169
|
+
O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,active
|
170
|
+
O=NN1CCN(N=O)CC1,active
|
171
|
+
O=NN1CCCCCC1,active
|
172
|
+
S=P(SCC(=O)NC)(OC)OC,active
|
173
|
+
OS(=O)(=O)O.NN,active
|
174
|
+
ON=C1C=CC(=NO)C=C1,active
|
175
|
+
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+],active
|
176
|
+
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
|
177
|
+
OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,active
|
178
|
+
OCC1CO1,active
|
179
|
+
OCCOCCOCCO,active
|
180
|
+
OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,active
|
181
|
+
C[N+](=NC)[O-],active
|
182
|
+
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,active
|
183
|
+
O=C1OC2=C(C=CC=C2)C=C1,active
|
184
|
+
C(C1C=CC=CC=1)(=O)N(N=O)C,active
|
185
|
+
ClCC1CO1,active
|
186
|
+
S=C(N(C)C)SSC(=S)N(C)C,active
|
187
|
+
NC1=CC=C(C=C1)Cl,active
|
188
|
+
C1=CC=CC(=N1)N(N=O)C,active
|
189
|
+
C=CBr,active
|
190
|
+
OC1=CC(=CC=C1O)CCN.[H]Cl,active
|
191
|
+
OC1=C(C=CC=C1)C2=CC=CC=C2,active
|
192
|
+
O=C(C1=CCCN(N=O)C1)OC,active
|
193
|
+
CN(C)/N=N/C1=CC=CC=C1,active
|
194
|
+
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
|
195
|
+
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],active
|
196
|
+
OC1=C(C=C(C=C1)N)[N+](=O)[O-],active
|
197
|
+
OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
|
198
|
+
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,active
|
199
|
+
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
|
200
|
+
OCC(CO)(CBr)CBr,active
|
201
|
+
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,active
|
202
|
+
OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
|
203
|
+
OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
|
204
|
+
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,active
|
205
|
+
ClCCN[P]1(=O)OCCCN1CCCl,active
|
206
|
+
[Ca+2].[N-2]C#N,active
|
207
|
+
O=C(N(CCO)N=O)N,active
|
208
|
+
O=CCCCC=O,active
|
209
|
+
NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
|
210
|
+
O=C(C1=CC=NC=C1)NN,active
|
211
|
+
CCOC(=O)N(C)N=O,active
|
212
|
+
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
|
213
|
+
ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
|
214
|
+
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
|
215
|
+
O=C(N(CC)N=O)OCC,active
|
216
|
+
O=C(N(C)C)Cl,active
|
217
|
+
O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
|
218
|
+
O=C(N(CCCCCC)N=O)N,active
|
219
|
+
[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
|
220
|
+
ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
|
221
|
+
O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,active
|
222
|
+
[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
|
223
|
+
O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
|
224
|
+
O=[N+](C1=CC(=C(C=C1)N)N)[O-],active
|
225
|
+
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
|
226
|
+
O=[N+](C1=CC(=C(C=C1)O)N)[O-],active
|
227
|
+
O=[N+](C1=CC(=C(C=C1)N)O)[O-],active
|
228
|
+
O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],active
|
229
|
+
O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
|
230
|
+
O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],active
|
231
|
+
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],active
|
232
|
+
O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
|
233
|
+
CCBr,active
|
234
|
+
N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
|
235
|
+
O=[N+](C1=CN=C(S1)N)[O-],active
|
236
|
+
O=[N+](C1=CC=C(C=C1)Cl)[O-],active
|
237
|
+
O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
|
238
|
+
O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
|
239
|
+
O=[N+](C1=CC=C(C=C1)N)[O-],active
|
240
|
+
O=CC1CO1,active
|
241
|
+
C1(CN(N=O)CC(O1)C)C,active
|
242
|
+
C=CC=C,active
|
243
|
+
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
|
244
|
+
O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,active
|
245
|
+
O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
|
246
|
+
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
|
247
|
+
O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
|
248
|
+
ClCC1=CC=CC=C1,active
|
249
|
+
S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,active
|
250
|
+
N#CN(C)N=O,active
|
251
|
+
O=CC1=CC=CO1,active
|
252
|
+
O=CC(\Cl)=C(\Cl)C(O)=O,active
|
253
|
+
O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
|
254
|
+
O=C1CCO1,active
|
255
|
+
O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,active
|
256
|
+
OC(=O)CC[N+](=O)[O-],active
|
257
|
+
O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
|
258
|
+
O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
|
259
|
+
O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,active
|
260
|
+
C1(C=CC=CN=1)CCl.Cl,active
|
261
|
+
O=C(OC[C@@H](C(=O)O)N)C=[N+]=[N-],active
|
262
|
+
NC1=C(C=CC(=C1)Cl)N,active
|
263
|
+
N(CCCCO)(CCCC)N=O,active
|
264
|
+
NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
|
265
|
+
OC1=CC=CC2=CC=CN=C12,active
|
266
|
+
O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
|
267
|
+
O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,active
|
268
|
+
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
|
269
|
+
O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
|
270
|
+
O=C=NC1=CC(N=C=O)=CC=C1C,active
|
271
|
+
N=C(N(CCCC)N=O)N[N+](=O)[O-],active
|
272
|
+
O=C(N(CCCC)N=O)N,active
|
273
|
+
ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
|
274
|
+
S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
|
275
|
+
O=NN(CCO)CCO,active
|
276
|
+
C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
|
277
|
+
O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
|
278
|
+
CC(C)CN(N=O)C(=N)N[N+]([O-])=O,active
|
279
|
+
OCCBr,active
|
280
|
+
CC(Cl)CCl,active
|
281
|
+
CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,active
|
282
|
+
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,active
|
283
|
+
C1(CN(CC(N1N=O)C)N=O)C,active
|
284
|
+
CC(CON=O)C,active
|
285
|
+
[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
|
286
|
+
ClCCN(C)CCCl,active
|
287
|
+
C1(CCN(C1)N=O)O,active
|
288
|
+
C=C(F)F,active
|
289
|
+
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
|
290
|
+
[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
|
291
|
+
C=C(Cl)Cl,active
|
292
|
+
O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
|
293
|
+
C=CC=O,active
|
294
|
+
CCCl,active
|
295
|
+
C=CC#N,active
|
296
|
+
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
|
297
|
+
C1(C(=CC=C(C=1)C)N)C.[H]Cl,active
|
298
|
+
C1(=CC=CN=C1)CCl.[H]Cl,active
|
299
|
+
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
|
300
|
+
C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
|
301
|
+
C13=C(C=CC=C3)NC2=CN=CC=C12,active
|
302
|
+
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
|
303
|
+
[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,active
|
304
|
+
C1C(C2=CC=CC=C2)O1,active
|
305
|
+
C1=CC=CC(=C1)CCN(C)N=O,active
|
306
|
+
CC(Cl)(Cl)Cl,active
|
307
|
+
CC(CCl)OC(C)CCl,active
|
308
|
+
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+],active
|
309
|
+
CBr,active
|
310
|
+
[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],active
|
311
|
+
C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,active
|
312
|
+
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
|
313
|
+
Br(=O)(=O)[O-].[K+],active
|
314
|
+
O=NN1CCCCCCC1,active
|
315
|
+
BrCCBr,active
|
316
|
+
C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
|
317
|
+
BrC(CCl)CBr,active
|
318
|
+
S=C(N(CC)CC)SCC(=C)Cl,active
|
319
|
+
O(C1=CC=CC=C1)CC2CO2,active
|
320
|
+
CC=C,active
|
321
|
+
C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,active
|
322
|
+
[Se]=S,active
|
323
|
+
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+],active
|
324
|
+
CC(=C)CCl,active
|
325
|
+
C1OC1C2CO2,active
|
326
|
+
C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,active
|
327
|
+
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
|
328
|
+
CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1,active
|
329
|
+
CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,active
|
330
|
+
C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,active
|
331
|
+
O=P(OC)(OC)OC,active
|
332
|
+
NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl,active
|
333
|
+
OC(=O)C(Cl)Cl,active
|
334
|
+
C1(N(C(C)=NC=1)C)[N+](=O)[O-],active
|
335
|
+
C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,active
|
336
|
+
C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
|
337
|
+
C1(NNC(C)=O)=CC=CC=C1,active
|
338
|
+
C1N2CN3CN(C2)CN1C3,active
|
339
|
+
O=NN1CCOCC1,active
|
340
|
+
[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
|
341
|
+
C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,active
|
342
|
+
O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],active
|
343
|
+
CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
|
344
|
+
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
|
345
|
+
C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,active
|
346
|
+
C1(=C(C=CC=C1)N)OC.[H]Cl,active
|
347
|
+
C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
|
348
|
+
C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
|
349
|
+
O=NN(C)CCCCCCCCCCCC,active
|
350
|
+
CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,active
|
351
|
+
C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
|
352
|
+
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+],active
|
353
|
+
O=NN1CCCCC1,active
|
354
|
+
[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,active
|
355
|
+
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
|
356
|
+
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+],active
|
357
|
+
ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
|
358
|
+
CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
|
359
|
+
C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
|
360
|
+
[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
|
361
|
+
C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
|
362
|
+
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+],active
|
363
|
+
O=NN1CCSCC1,active
|
364
|
+
C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,active
|
365
|
+
C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
|
366
|
+
O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
|
367
|
+
O(S(=O)(=O)C)CCCCOS(=O)(C)=O,active
|
368
|
+
OC(C)CCl,active
|
369
|
+
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
|
370
|
+
C=CCOCC1CO1,active
|
371
|
+
O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
|
372
|
+
CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,active
|
373
|
+
CC1=CC(=C(C=C1C)N)C,active
|
374
|
+
C=O,active
|
375
|
+
C=CF,active
|
376
|
+
C1(=CC=C(N)C=C1)C.[H]Cl,active
|
377
|
+
C1(=CC=C(N)C=C1)OC.[H]Cl,active
|
378
|
+
[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,active
|
379
|
+
C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
|
380
|
+
[Na+].[N-]=[N+]=[N-],active
|
381
|
+
C1(=CC(=CC=C1N)OC)OC.[H]Cl,active
|
382
|
+
[O-][N+](=O)c1ccc2c3ccccc3Cc2c1,active
|
383
|
+
C1(=CC=C(Cl)C=C1)N.[H]Cl,active
|
384
|
+
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+],active
|
385
|
+
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
|
386
|
+
C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,active
|
387
|
+
S=C(S[Pb]SC(N(C)C)=S)N(C)C,active
|
388
|
+
C=CC1=CC=CC=C1,active
|
389
|
+
[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,active
|
390
|
+
C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,active
|
391
|
+
OO,active
|
392
|
+
OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
|
393
|
+
ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,active
|
394
|
+
ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
|
395
|
+
OCCNN,active
|
396
|
+
C=CCN(CC=C)N=O,active
|
397
|
+
C=CCl,active
|
398
|
+
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O,active
|
399
|
+
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
|
400
|
+
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
|
401
|
+
C=CCN=C=S,active
|
402
|
+
[N+].C1(N(N=O)[O-])=CC=CC=C1,active
|
403
|
+
C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
|
404
|
+
O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
|
405
|
+
S=C(N(C)C)NC,inactive
|
406
|
+
O=C1N(CCC1)C,inactive
|
407
|
+
ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,inactive
|
408
|
+
C1(CCCCC1)N.[H]Cl,inactive
|
409
|
+
CC(Cl)Cl,inactive
|
410
|
+
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,inactive
|
411
|
+
O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
|
412
|
+
O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
|
413
|
+
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
|
414
|
+
O=C1CCCCCN1,inactive
|
415
|
+
C(CCl)(F)(F)F,inactive
|
416
|
+
ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
|
417
|
+
CC(=S)N,inactive
|
418
|
+
S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
|
419
|
+
Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
|
420
|
+
O=CC=C(CCC=C(C)C)C,inactive
|
421
|
+
ClC(Cl)Cl,inactive
|
422
|
+
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,inactive
|
423
|
+
NC(=S)C1=CC(=NC=C1)CC,inactive
|
424
|
+
OC(=O)C1=CC(=C(C(=C1)O)O)O,inactive
|
425
|
+
C=CCC1=CC=C2C(=C1)OCO2,inactive
|
426
|
+
O=CC1=CC=CC=C1,inactive
|
427
|
+
O=C(O)CC[C@H](N)C(O)=O,inactive
|
428
|
+
NC1=C(C=CC=C1)C(=O)O,inactive
|
429
|
+
NC(NC1=CC=C(C=C1)OCC)=O,inactive
|
430
|
+
O=C/C=C/C1=CC=CC=C1,inactive
|
431
|
+
O=C1C(=CNC(=O)N1)F,inactive
|
432
|
+
S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
|
433
|
+
O=C(OCC)C=C,inactive
|
434
|
+
CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,inactive
|
435
|
+
C=CC1CCC=CC1,inactive
|
436
|
+
C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,inactive
|
437
|
+
CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,inactive
|
438
|
+
O=C(N(C)C)NC1=CC=C(C=C1)Cl,inactive
|
439
|
+
O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
|
440
|
+
O=C(CC(C)C)OCC=C,inactive
|
441
|
+
O=C(CCCN(C)N=O)O,inactive
|
442
|
+
O=C(NCO)C=C,inactive
|
443
|
+
CC1=NC=CN1,inactive
|
444
|
+
C=CCO,inactive
|
445
|
+
O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],inactive
|
446
|
+
OC1=CC(=CC=C1)O,inactive
|
447
|
+
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,inactive
|
448
|
+
S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,inactive
|
449
|
+
O=C1CCCCC1,inactive
|
450
|
+
C[Hg]Cl,inactive
|
451
|
+
O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
|
452
|
+
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,inactive
|
453
|
+
C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O,inactive
|
454
|
+
O=C1N(C=C)CCC1,inactive
|
455
|
+
C(NN)(N)=O.Cl,inactive
|
456
|
+
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,inactive
|
457
|
+
O=C1CCCO1,inactive
|
458
|
+
C[C@]12[C@@]3(C(OC4[C@@]1(C(C(=O)C(=C4)C)O)CO)[C@@H]([C@@H]2OC(=O)C)O)CO3,inactive
|
459
|
+
C[As](=O)(C)O,inactive
|
460
|
+
[N+](=O)([O-])c1ccccc1C,inactive
|
461
|
+
O=C1C=CC(=O)C=C1,inactive
|
462
|
+
O=C1C=CC(=O)NN1,inactive
|
463
|
+
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,inactive
|
464
|
+
N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
|
465
|
+
CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,inactive
|
466
|
+
O=C1C2=C(C=CC=C2)C(=O)O1,inactive
|
467
|
+
ClC(CCl)(Cl)Cl,inactive
|
468
|
+
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,inactive
|
469
|
+
CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
|
470
|
+
C=C(Cl)C=C,inactive
|
471
|
+
CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
|
472
|
+
SC1=NC2=C(C=CC=C2)S1,inactive
|
473
|
+
O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
|
474
|
+
OC1=C(C=C(C=C1Cl)Cl)Cl,inactive
|
475
|
+
C1=C2C(=CC=C1)C=CC=C2,inactive
|
476
|
+
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,inactive
|
477
|
+
OC1=C(C=CC(=C1)C)O,inactive
|
478
|
+
OC1=C(C=CC(=C1)/C=C/C(=O)O)O,inactive
|
479
|
+
OC1=C(C=CC=C1)O,inactive
|
480
|
+
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,inactive
|
481
|
+
Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
|
482
|
+
OC1C2=CC(=O)OC2=CCO1,inactive
|
483
|
+
OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
|
484
|
+
[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,inactive
|
485
|
+
OC1=CC=CC=C1,inactive
|
486
|
+
[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O,inactive
|
487
|
+
OC1C2=C3C(C(OC4C3=C(C=C(C=4O)O)C(=O)O2)=O)=CC=1O,inactive
|
488
|
+
O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,inactive
|
489
|
+
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
|
490
|
+
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,inactive
|
491
|
+
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
|
492
|
+
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
|
493
|
+
OC1=CC=C(C=C1C(C)(C)C)OC,inactive
|
494
|
+
N1C(=NC(=C2C=CC=CC=12)N(CCO)CCO)C3=CC=CS3,inactive
|
495
|
+
OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
|
496
|
+
OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
|
497
|
+
OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
|
498
|
+
OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,inactive
|
499
|
+
OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
|
500
|
+
O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,inactive
|
501
|
+
OC1=C(C=C(C=C1)CC=C)OC,inactive
|
502
|
+
CC(CNCC(C)O)O,inactive
|
503
|
+
[Hg+2].[Cl-].[Cl-],inactive
|
504
|
+
OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,inactive
|
505
|
+
[C@@]12(C3=C(C=C(OC)C(=C3)OC)CCN1C[C@H](CC)[C@H](C2)C[C@@]4(C5=C(C=C(OC)C(=C5)OC)CCN4)[H])[H].[H]Cl.[H]Cl,inactive
|
506
|
+
S=C(NCC)NCC,inactive
|
507
|
+
ClC1=NC(=NC(=N1)NCC)NCC,inactive
|
508
|
+
S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
|
509
|
+
[Cl-].[Ba+2].[Cl-].O.O,inactive
|
510
|
+
[Cl-].[Cd+2].[Cl-],inactive
|
511
|
+
S=C(NC1CCCCC1)NC1CCCCC1,inactive
|
512
|
+
S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
|
513
|
+
.[Na+].[Cl-],inactive
|
514
|
+
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
|
515
|
+
.[Cl-].[Fe+3].[Cl-].[Cl-],inactive
|
516
|
+
.[K+].[Cl-],inactive
|
517
|
+
OC(=O)C=C,inactive
|
518
|
+
[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,inactive
|
519
|
+
[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,inactive
|
520
|
+
S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
|
521
|
+
OCC(O)CO,inactive
|
522
|
+
C(N)(N)=O,inactive
|
523
|
+
C(CO)O,inactive
|
524
|
+
OCC1=CC=CC=C1,inactive
|
525
|
+
[Na+].[F-],inactive
|
526
|
+
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,inactive
|
527
|
+
[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O,inactive
|
528
|
+
Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
|
529
|
+
P(=O)(OC)(OC)N1CCOCC1,inactive
|
530
|
+
[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,inactive
|
531
|
+
OCC(O)CO,inactive
|
532
|
+
S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
|
533
|
+
CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
|
534
|
+
O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O,inactive
|
535
|
+
NC(=O)C1=C(C=CC=C1)OCC,inactive
|
536
|
+
OCCOCCO,inactive
|
537
|
+
BrC(C(=O)NC(=O)N)(CC)CC,inactive
|
538
|
+
BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
|
539
|
+
O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,inactive
|
540
|
+
OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
|
541
|
+
C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
|
542
|
+
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,inactive
|
543
|
+
C([N+](C)(C)C)CCl.[Cl-],inactive
|
544
|
+
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,inactive
|
545
|
+
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
|
546
|
+
OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,inactive
|
547
|
+
O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
|
548
|
+
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
|
549
|
+
OC(CC(C1)C)C(C1)C(C)C,inactive
|
550
|
+
O=P(OCCCl)(OCCCl)OCCCl,inactive
|
551
|
+
O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
|
552
|
+
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+],inactive
|
553
|
+
ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
|
554
|
+
C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
|
555
|
+
C(=C/C=O)\[O-].[Na+],inactive
|
556
|
+
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],inactive
|
557
|
+
NCCS(O)(=O)=O,inactive
|
558
|
+
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,inactive
|
559
|
+
O=NN(C1=CC=CC=C1)C2=CC=CC=C2,inactive
|
560
|
+
C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,inactive
|
561
|
+
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],inactive
|
562
|
+
[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,inactive
|
563
|
+
FC(C(OC(F)F)Cl)(F)F,inactive
|
564
|
+
C1=C(C=CC=C1)C2=CC=CC=C2,inactive
|
565
|
+
O=C1NC(=O)NC=C1,inactive
|
566
|
+
[O-][N+](=O)CCCC,inactive
|
567
|
+
C([O-])(C)=O.[Pb+2].[O-]C(C)=O,inactive
|
568
|
+
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+],inactive
|
569
|
+
C1=CC=C(C(O)C)C=C1,inactive
|
570
|
+
Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,inactive
|
571
|
+
OC(=O)CC1=CNC2=C1C=CC=C2,inactive
|
572
|
+
OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
|
573
|
+
OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
|
574
|
+
OC(=O)C=CC=CC,inactive
|
575
|
+
CC1=CC=CC(C=C)=C1,inactive
|
576
|
+
[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+],inactive
|
577
|
+
OC(C=C)C1=CC=C2OCOC2=C1,inactive
|
578
|
+
O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
|
579
|
+
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,inactive
|
580
|
+
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,inactive
|
581
|
+
CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
|
582
|
+
OC(=O)CCCCCCCCCCN,inactive
|
583
|
+
OC(C)C,inactive
|
584
|
+
OC(=O)CN(CC(=O)O)CC(=O)O,inactive
|
585
|
+
O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
|
586
|
+
O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
|
587
|
+
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
|
588
|
+
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,inactive
|
589
|
+
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,inactive
|
590
|
+
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,inactive
|
591
|
+
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+],inactive
|
592
|
+
CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
|
593
|
+
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,inactive
|
594
|
+
CC=O,inactive
|
595
|
+
ClC(=CCl)Cl,inactive
|
596
|
+
C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
|
597
|
+
O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
|
598
|
+
CN(CCO)C,inactive
|
599
|
+
[Sn+2].[Cl-].[Cl-],inactive
|
600
|
+
OB(O)O,inactive
|
601
|
+
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,inactive
|
602
|
+
CP(=O)(OC)OC,inactive
|
603
|
+
ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,inactive
|
604
|
+
ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,inactive
|
605
|
+
O=C1OC(=O)CC1,inactive
|
606
|
+
ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,inactive
|
607
|
+
ClC1=NC(=NC(=N1)NC(C)C)NCC,inactive
|
608
|
+
ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
|
609
|
+
CC(C)(C)O,inactive
|
610
|
+
CC(C)(C)c1cc(O)ccc1O,inactive
|
611
|
+
CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
|
612
|
+
CN(C1=CC=CC=C1)C,inactive
|
613
|
+
CC(C)C=O,inactive
|
614
|
+
ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,inactive
|
615
|
+
ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,inactive
|
616
|
+
ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,inactive
|
617
|
+
ClC1=C(C=CC(=C1)Cl)O,inactive
|
618
|
+
ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
|
619
|
+
NC(CCSCC)C(=O)O,inactive
|
620
|
+
ClC1=C(C=CC(=C1)N)C,inactive
|
621
|
+
CCCCOP(=O)(OCCCC)OCCCC,inactive
|
622
|
+
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,inactive
|
623
|
+
O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
|
624
|
+
CCC(CCCC)CO,inactive
|
625
|
+
CC(C=NOC(=O)NC)(SC)C,inactive
|
626
|
+
ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,inactive
|
627
|
+
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,inactive
|
628
|
+
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+],inactive
|
629
|
+
O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
|
630
|
+
ClC1=C(C=CC=C1)Cl,inactive
|
631
|
+
BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
|
632
|
+
CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
|
633
|
+
O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
|
634
|
+
CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
|
635
|
+
O=S1(=O)CC=CC1,inactive
|
636
|
+
CN(C)P(=O)(N(C)C)N(C)C,inactive
|
637
|
+
CN(C=O)C,inactive
|
638
|
+
ClC(C(Cl)Cl)Cl,inactive
|
639
|
+
CC(=O)N,inactive
|
640
|
+
CC(=C)[C@@H]1CCC(=CC1)C,inactive
|
641
|
+
C=CCC1=CC=C(C=C1)OC,inactive
|
642
|
+
CNNCC1=CC=C(C=C1)C(=O)NC(C)C,inactive
|
643
|
+
O=C(CCC(=O)O)NN(C)C,inactive
|
644
|
+
CC(=C)CCl,inactive
|
645
|
+
NC1=CC=CC=C1,inactive
|
646
|
+
CC(=C)C#N,inactive
|
647
|
+
CN1N(C2=CC=CC=C2)C(=O)C=C1C,inactive
|
648
|
+
CCC1=CC=CC=C1,inactive
|
649
|
+
CC(=O)O[Hg]C1=CC=CC=C1,inactive
|
650
|
+
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+],inactive
|
651
|
+
ClCl,inactive
|
652
|
+
C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,inactive
|
653
|
+
CC(=O)OCC1=CC=CC=C1,inactive
|
654
|
+
CC(=O)OC=C,inactive
|
655
|
+
C1CNCCN1,inactive
|
656
|
+
ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
|
657
|
+
[Be+2].O=S(=O)([O-])[O-],inactive
|
658
|
+
CC(=C)C=C,inactive
|
659
|
+
O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
|
660
|
+
ClCOC,inactive
|
661
|
+
ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
|
662
|
+
OC1=CC=C(C=C1)O,inactive
|
663
|
+
CN(C)C(C)=O,inactive
|
664
|
+
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O,inactive
|
665
|
+
CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
|
666
|
+
C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
|
667
|
+
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
|
668
|
+
CCCCCC,inactive
|
669
|
+
CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,inactive
|
670
|
+
CC1=C2C(=CC=C1)C=CC=C2,inactive
|
671
|
+
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
|
672
|
+
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
|
673
|
+
CCCCCl,inactive
|
674
|
+
O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,inactive
|
675
|
+
CC1=C(C=CC=C1)S(=O)(=O)N,inactive
|
676
|
+
CCO,inactive
|
677
|
+
C1=CC=CC=C1,inactive
|
678
|
+
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,inactive
|
679
|
+
CC1=CC=CC(C)=C1,inactive
|
680
|
+
CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C,inactive
|
681
|
+
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,inactive
|
682
|
+
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+],inactive
|
683
|
+
[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
|
684
|
+
CC1=CC=CC=C1,inactive
|
685
|
+
NC(=O)CCCCC(=O)N,inactive
|
686
|
+
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
|
687
|
+
CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,inactive
|
688
|
+
CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
|
689
|
+
CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC,inactive
|
690
|
+
CCCC1=CC2=C(C=C1)OCO2,inactive
|
691
|
+
CC2(C)OC1(C)CCC2CC1,inactive
|
692
|
+
OC(=O)CCl,inactive
|
693
|
+
CC1=CC(=O)NC(=S)N1,inactive
|
694
|
+
O=N(=O)c1ccc(C)cc1,inactive
|
695
|
+
CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
|
696
|
+
ClC(CCl)Cl,inactive
|
697
|
+
CC(OC)(C)C,inactive
|
698
|
+
ClC(C(Cl)Cl)(Cl)Cl,inactive
|
699
|
+
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,inactive
|
700
|
+
C1=CC(=CC=N1)N(N=O)C,inactive
|
701
|
+
CC#N,inactive
|
702
|
+
C/C=C/C1=CC2=C(C=C1)OCO2,inactive
|
703
|
+
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,inactive
|
704
|
+
Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
|
705
|
+
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
|
706
|
+
CC(CO)O,inactive
|
707
|
+
OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
|
708
|
+
CC(CN(CC(C)O)CC(C)O)O,inactive
|
709
|
+
ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
|
710
|
+
ClC(=C(Cl)Cl)Cl,inactive
|
711
|
+
ClC(=CCl)Cl,inactive
|
712
|
+
ClC(Br)Br,inactive
|
713
|
+
ClC(C(=O)O)(Cl)Cl,inactive
|
714
|
+
Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,inactive
|
715
|
+
Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
|
716
|
+
N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
|
717
|
+
CC1(C2=CC=CC=C2)C(O1)C(=O)OCC,inactive
|
718
|
+
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
|
719
|
+
CC=CC1=CC=C(C=C1)OC,inactive
|
720
|
+
ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,inactive
|
721
|
+
ClC(C(Cl)(Cl)Cl)(Cl)Cl,inactive
|
722
|
+
NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,inactive
|
723
|
+
CC=NO,inactive
|
724
|
+
CC=NN(C)C=O,inactive
|
725
|
+
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,inactive
|
726
|
+
OCCN(CCO)CCO,inactive
|
727
|
+
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
|
728
|
+
O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
|
729
|
+
OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,inactive
|
730
|
+
O(C)c1cc(CC=C)ccc1OC,inactive
|
731
|
+
O=C1O[C@@H]3CCN2C\C=C(\COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@@H]23,inactive
|
732
|
+
C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],inactive
|
733
|
+
O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
|
734
|
+
O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
|
735
|
+
[Cl-].OC[P+](CO)(CO)CO,inactive
|
736
|
+
NC(=O)C=C,inactive
|
737
|
+
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,inactive
|
738
|
+
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,inactive
|
739
|
+
O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
|
740
|
+
C1COS(O1)(=O)=O,inactive
|
741
|
+
O=[Mo](=O)=O,inactive
|
742
|
+
ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
|
743
|
+
NC1=CC=CC=C1[H]Cl,inactive
|
744
|
+
NC1=CC(=CC=C1C)Cl,inactive
|
745
|
+
NC1=NC(=NC(=N1)N)N,inactive
|
746
|
+
N1=CC=CC=C1,inactive
|
747
|
+
[Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
|
748
|
+
C1=C(CO)OC=C1,inactive
|
749
|
+
C1=C(C=CC=C1N)C.[H]Cl,inactive
|
750
|
+
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,inactive
|
751
|
+
C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
|
752
|
+
O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
|
753
|
+
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,inactive
|
754
|
+
C=CC(C1=CC=C(C=C1)OC)O,inactive
|
755
|
+
Cl[O-].[Na+],inactive
|
756
|
+
C1(N=CNN=1)N,inactive
|
757
|
+
NCC(O)=O,inactive
|
758
|
+
O=C(C=C)C1=CC=C2C(OCO2)=C1,inactive
|
759
|
+
O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
|
760
|
+
O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
|
761
|
+
O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
|
762
|
+
O=S(=O)([O-])[O-].O.[Mn+2],inactive
|
763
|
+
C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,inactive
|
764
|
+
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+],inactive
|
765
|
+
O=C1OC2=C(C=CC=C2)CC1,inactive
|
766
|
+
[O-][N+](C)=O,inactive
|
767
|
+
C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,inactive
|
768
|
+
C1(=C(C=CC(=C1)[C@H](CNC)O)O)O.[H]Cl,inactive
|
769
|
+
O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
|
770
|
+
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
|
771
|
+
O=C(C1=CC=CC=C1)CCl,inactive
|
772
|
+
O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
|
773
|
+
O=[N+](C1=CC=CC=C1)[O-],inactive
|
774
|
+
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+],inactive
|
775
|
+
OC(=O)C1=CC=CC=C1,inactive
|
776
|
+
O=[N+](CC)[O-],inactive
|
777
|
+
C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
|
778
|
+
CC1=CC=CC(C)=C1,inactive
|
779
|
+
FC(Cl)(Cl)Cl,inactive
|
780
|
+
C1(=CC=C(C=C1)O)NC(C)=O,inactive
|
781
|
+
.[Cl-].[Ca+2].[Cl-],inactive
|
782
|
+
C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
|
783
|
+
O=C(C(=C)C)OC,inactive
|
784
|
+
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+],inactive
|
785
|
+
O=[N+](CCC)[O-],inactive
|
786
|
+
O=[Ti]=O,inactive
|
787
|
+
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,inactive
|
788
|
+
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,inactive
|
789
|
+
CC1(CC(=CC(=O)C1)C)C,inactive
|
790
|
+
C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,inactive
|
791
|
+
ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,inactive
|
792
|
+
O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
|
793
|
+
C12C3=C(C=CC=C3)NC1=CC=CC=2,inactive
|
794
|
+
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,inactive
|
795
|
+
N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,inactive
|
796
|
+
NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
|
797
|
+
ClC(Cl)(Cl)Cl,inactive
|
798
|
+
NC(=O)C1=NC=CN=C1,inactive
|
799
|
+
C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
|
800
|
+
C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
|
801
|
+
N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
|
802
|
+
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
|
803
|
+
OC(=O)C1=CC=CN=C1,inactive
|
804
|
+
C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
|
805
|
+
FC(C(F)Cl)(OC(F)F)F,inactive
|
806
|
+
C([N+](C)(C)C)CO.[Cl-],inactive
|
807
|
+
NC(=S)NC1=CC=CC=C1,inactive
|
808
|
+
C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,inactive
|
809
|
+
COC1=CC=C(C=C1)O,inactive
|
810
|
+
COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
|
811
|
+
Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
|
812
|
+
ClC1=CC=CC=C1,inactive
|
813
|
+
N[C@@H](CCSCC)C(=O)O,inactive
|
814
|
+
N/1C(N(\C=C\1)C)=S,inactive
|
815
|
+
C1CCCO1,inactive
|
816
|
+
N(C(=O)N)(N=O)CC(=O)O,inactive
|
817
|
+
O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
|
818
|
+
N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,inactive
|
819
|
+
C1COCCO1,inactive
|
820
|
+
ClC1=CC=C(C=C1)Cl,inactive
|
821
|
+
C1=CC=C(C=N1)N(N=O)C,inactive
|
822
|
+
C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
|
823
|
+
NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
|
824
|
+
NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
|
825
|
+
NC1=C(C=C(C=C1Cl)Cl)Cl,inactive
|
826
|
+
C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,inactive
|
827
|
+
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+],inactive
|
828
|
+
NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,inactive
|
829
|
+
C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
|
830
|
+
O=C1C=C(NC(=S)N1)CCC,inactive
|
831
|
+
NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,inactive
|
832
|
+
NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,inactive
|
833
|
+
C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
|
834
|
+
OC(OC(O)CC)CC,inactive
|
835
|
+
NC(=O)OC,inactive
|
836
|
+
C1=COC2=C1C=CC=C2,inactive
|
837
|
+
CN(CCC2)[C@@H]2[C@]1=CN=CC=C1,inactive
|
838
|
+
NC(=S)N,inactive
|
839
|
+
NC(=O)CCCCC,inactive
|
840
|
+
C=C(Cl)C=C,inactive
|
841
|
+
CCCCOCCO,inactive
|
842
|
+
NC(=O)NC1=CC=C(C=C1)C,inactive
|
843
|
+
OC1=C(C=CC(=C1)O)CCCCCC,inactive
|
844
|
+
ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
|
845
|
+
O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,inactive
|
846
|
+
CC(C)=C,inactive
|
847
|
+
C1=COC=C1,inactive
|
848
|
+
NC(=S)NNC(=S)N,inactive
|
849
|
+
NC(C(=O)O)CCSC,inactive
|
850
|
+
ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,inactive
|