chemruby 0.9.3
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- data/README +120 -0
- data/Rakefile +195 -0
- data/ext/extconf.rb +4 -0
- data/ext/subcomp.c +416 -0
- data/lib/chem.rb +130 -0
- data/lib/chem/appl.rb +1 -0
- data/lib/chem/appl/chem3dole.rb +36 -0
- data/lib/chem/appl/tinker/nucleic.rb +40 -0
- data/lib/chem/appl/tinker/tinker_reader.rb +43 -0
- data/lib/chem/data.rb +4 -0
- data/lib/chem/data/atomic_weight.rb +124 -0
- data/lib/chem/data/character.rb +2 -0
- data/lib/chem/data/electronegativity.rb +14 -0
- data/lib/chem/data/periodic_table.rb +6 -0
- data/lib/chem/data/prime_numbers.rb +1 -0
- data/lib/chem/data/vdw_radii.rb +1 -0
- data/lib/chem/db.rb +64 -0
- data/lib/chem/db/cansmi.rb +234 -0
- data/lib/chem/db/cdx.rb +1525 -0
- data/lib/chem/db/eps.rb +164 -0
- data/lib/chem/db/g98.rb +909 -0
- data/lib/chem/db/gspan.rb +130 -0
- data/lib/chem/db/iupac.rb +5 -0
- data/lib/chem/db/iupac/a_1.rb +46 -0
- data/lib/chem/db/iupac/iuparser.rb +226 -0
- data/lib/chem/db/iupac/iuparser.ry +97 -0
- data/lib/chem/db/iupac/postfix.rb +2 -0
- data/lib/chem/db/kcf.rb +390 -0
- data/lib/chem/db/kcf_glycan.rb +19 -0
- data/lib/chem/db/kegg.rb +516 -0
- data/lib/chem/db/linucs/linparser.rb +144 -0
- data/lib/chem/db/linucs/linucs.ry +53 -0
- data/lib/chem/db/mdl.rb +379 -0
- data/lib/chem/db/molconnz.rb +12 -0
- data/lib/chem/db/mopac.rb +88 -0
- data/lib/chem/db/msi.rb +107 -0
- data/lib/chem/db/pdb_dic.rb +115 -0
- data/lib/chem/db/pdf.rb +131 -0
- data/lib/chem/db/pubchem.rb +113 -0
- data/lib/chem/db/rmagick.rb +70 -0
- data/lib/chem/db/sdf.rb +37 -0
- data/lib/chem/db/smbl.rb +88 -0
- data/lib/chem/db/smiles.rb +2 -0
- data/lib/chem/db/smiles/smiles.ry +203 -0
- data/lib/chem/db/smiles/smiparser.rb +375 -0
- data/lib/chem/db/swf.rb +74 -0
- data/lib/chem/db/sybyl.rb +150 -0
- data/lib/chem/db/tinker.rb +77 -0
- data/lib/chem/db/types/type_cansmi.rb +9 -0
- data/lib/chem/db/types/type_cdx.rb +24 -0
- data/lib/chem/db/types/type_gspan.rb +31 -0
- data/lib/chem/db/types/type_kcf.rb +28 -0
- data/lib/chem/db/types/type_kcf_glycan.rb +26 -0
- data/lib/chem/db/types/type_kegg.rb +92 -0
- data/lib/chem/db/types/type_mdl.rb +31 -0
- data/lib/chem/db/types/type_pdf.rb +33 -0
- data/lib/chem/db/types/type_png.rb +31 -0
- data/lib/chem/db/types/type_rxn.rb +25 -0
- data/lib/chem/db/types/type_sdf.rb +25 -0
- data/lib/chem/db/types/type_sybyl.rb +30 -0
- data/lib/chem/db/types/type_xyz.rb +26 -0
- data/lib/chem/db/vector.rb +128 -0
- data/lib/chem/db/xyz.rb +39 -0
- data/lib/chem/model.rb +119 -0
- data/lib/chem/model/skeleton.rb +37 -0
- data/lib/chem/utils.rb +11 -0
- data/lib/chem/utils/geometry.rb +27 -0
- data/lib/chem/utils/graph_db.rb +146 -0
- data/lib/chem/utils/math.rb +17 -0
- data/lib/chem/utils/prop.rb +123 -0
- data/lib/chem/utils/sssr.rb +101 -0
- data/lib/chem/utils/sub.rb +78 -0
- data/lib/chem/utils/transform.rb +110 -0
- data/lib/chem/utils/traverse.rb +37 -0
- data/lib/chem/utils/ullmann.rb +134 -0
- data/lib/graph.rb +41 -0
- data/lib/graph/cluster.rb +20 -0
- data/lib/graph/morgan.rb +38 -0
- data/sample/frequent_subgraph.rb +46 -0
- data/sample/images/ex1.rb +11 -0
- data/sample/images/ex2.rb +4 -0
- data/sample/images/ex3.rb +5 -0
- data/sample/images/ex4.rb +17 -0
- data/sample/images/ex5.rb +10 -0
- data/sample/images/mol/adenine.mol +26 -0
- data/sample/images/mol/atp.mol +69 -0
- data/sample/images/temp/ex5.mol +344 -0
- data/sample/kegg_db.rb +116 -0
- data/setup.rb +1551 -0
- data/test/all.rb +6 -0
- data/test/coord_test.rb +17 -0
- data/test/ctab_test.rb +31 -0
- data/test/data/A_21.tar.gz +0 -0
- data/test/data/A_21/aceanthrylene.cdx +0 -0
- data/test/data/A_21/aceanthrylene.mol +40 -0
- data/test/data/A_21/acenaphthylene.cdx +0 -0
- data/test/data/A_21/acenaphthylene.mol +31 -0
- data/test/data/A_21/acephenanthrylene.cdx +0 -0
- data/test/data/A_21/acephenanthrylene.mol +40 -0
- data/test/data/A_21/anthracene.cdx +0 -0
- data/test/data/A_21/anthracene.mol +35 -0
- data/test/data/A_21/as-indacene.cdx +0 -0
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- data/test/data/A_21/azulene.cdx +0 -0
- data/test/data/A_21/azulene.mol +26 -0
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- data/test/data/A_21/indene.cdx +0 -0
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- data/test/data/A_21/iupac.txt +41 -0
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- data/test/data/A_21/ovalene.cdx +0 -0
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- data/test/data/A_21/pentaphene.cdx +0 -0
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- data/test/data/A_21/perylene.cdx +0 -0
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- data/test/data/A_21/phenalene.cdx +0 -0
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- data/test/data/A_21/phenanthrene.cdx +0 -0
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- data/test/data/A_21/picene.cdx +0 -0
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- data/test/data/A_21/pleiadene.cdx +0 -0
- data/test/data/A_21/pleiadene.mol +44 -0
- data/test/data/A_21/pyranthrene.cdx +0 -0
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- data/test/data/A_21/tetraphenylene.cdx +0 -0
- data/test/data/A_21/tetraphenylene.mol +57 -0
- data/test/data/A_21/trinaphthylene.cdx +0 -0
- data/test/data/A_21/trinaphthylene.mol +71 -0
- data/test/data/A_21/triphenylene.cdx +0 -0
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- data/test/data/C00147.kcf +25 -0
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- data/test/data/atp.mol +69 -0
- data/test/data/cyclohexane.mol +17 -0
- data/test/data/cyclohexane.ps +485 -0
- data/test/data/fullerene.mol +155 -0
- data/test/data/glycan +33 -0
- data/test/data/hypericin.cdx +0 -0
- data/test/data/hypericin.cdxml +596 -0
- data/test/data/hypericin.chm +0 -0
- data/test/data/hypericin.ct +85 -0
- data/test/data/hypericin.f1d +0 -0
- data/test/data/hypericin.f1q +0 -0
- data/test/data/hypericin.gif +0 -0
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- data/test/data/hypericin.mol2 +159 -0
- data/test/data/hypericin.msm +123 -0
- data/test/data/hypericin.pdf +359 -0
- data/test/data/hypericin.png +0 -0
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- data/test/data/hypericin.skc +0 -0
- data/test/data/hypericin2.gif +0 -0
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- data/test/data/kegg/genomes/hsa/hsa_enzyme.list +4 -0
- data/test/data/kegg/genomes/hsa/hsa_pfam.list +4 -0
- data/test/data/kegg/ligand/mol/C00147.mol +26 -0
- data/test/data/kegg/ligand/reaction +14 -0
- data/test/data/kegg/ligand/reaction.lst +1 -0
- data/test/data/kegg/ligand/reaction_mapformula.lst +3 -0
- data/test/data/reaction +14 -0
- data/test/data/reaction.lst +1 -0
- data/test/data/reaction_mapformula.lst +3 -0
- data/test/data/rxn/C00001.mol +6 -0
- data/test/data/rxn/C00011.mol +10 -0
- data/test/data/rxn/C00014.mol +6 -0
- data/test/data/rxn/C01010.mol +18 -0
- data/test/data/rxn/sample.rxn +50 -0
- data/test/data/rxn/substitution.rxn +45 -0
- data/test/data/test.eps +0 -0
- data/test/data/test.mol +28 -0
- data/test/data/test.sdf +143 -0
- data/test/data/test.skc +0 -0
- data/test/data/test.xyz +4 -0
- data/test/data/test_lf.sdf +143 -0
- data/test/heavy_test_pubchem.rb +16 -0
- data/test/multiple_test.rb +22 -0
- data/test/test_adj.rb +54 -0
- data/test/test_canonical_smiles.rb +46 -0
- data/test/test_cdx.rb +32 -0
- data/test/test_chem.rb +18 -0
- data/test/test_cluster.rb +19 -0
- data/test/test_db.rb +11 -0
- data/test/test_eps.rb +24 -0
- data/test/test_geometry.rb +11 -0
- data/test/test_gspan.rb +28 -0
- data/test/test_iupac.rb +36 -0
- data/test/test_kcf.rb +24 -0
- data/test/test_kcf_glycan.rb +10 -0
- data/test/test_kegg.rb +118 -0
- data/test/test_linucs.rb +21 -0
- data/test/test_mdl.rb +45 -0
- data/test/test_mol2.rb +62 -0
- data/test/test_morgan.rb +21 -0
- data/test/test_pdf.rb +12 -0
- data/test/test_prop.rb +86 -0
- data/test/test_rmagick.rb +15 -0
- data/test/test_sbdb.rb +23 -0
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14
|
+
2.2896 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
15
|
+
1.5737 1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
16
|
+
3 5 1 0 0 0 0
|
17
|
+
2 3 1 0 0 0 0
|
18
|
+
3 7 2 0 0 0 0
|
19
|
+
6 7 1 0 0 0 0
|
20
|
+
1 2 2 0 0 0 0
|
21
|
+
7 8 1 0 0 0 0
|
22
|
+
6 4 2 0 0 0 0
|
23
|
+
8 9 2 0 0 0 0
|
24
|
+
4 1 1 0 0 0 0
|
25
|
+
9 10 1 0 0 0 0
|
26
|
+
10 11 2 0 0 0 0
|
27
|
+
11 6 1 0 0 0 0
|
28
|
+
M END
|
data/test/data/test.sdf
ADDED
@@ -0,0 +1,143 @@
|
|
1
|
+
hypericin.mol
|
2
|
+
ChemDraw06090509492D
|
3
|
+
|
4
|
+
38 45 0 0 0 0 0 0 0 0999 V2000
|
5
|
+
-2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
6
|
+
-2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
7
|
+
-1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
8
|
+
-0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
9
|
+
-0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
10
|
+
-1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
11
|
+
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
12
|
+
0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
13
|
+
0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
14
|
+
0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
15
|
+
1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
16
|
+
2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
17
|
+
2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
18
|
+
1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
19
|
+
-1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
20
|
+
-0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
21
|
+
0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
22
|
+
0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
23
|
+
1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
24
|
+
-2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
25
|
+
-2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
26
|
+
-1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
27
|
+
-0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
28
|
+
0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
29
|
+
0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
30
|
+
1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
31
|
+
2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
32
|
+
2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
33
|
+
-1.4289 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
34
|
+
-2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
35
|
+
0.0000 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
36
|
+
1.4289 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
37
|
+
2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
38
|
+
2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
39
|
+
1.4289 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
40
|
+
0.0000 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
41
|
+
-1.4289 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
42
|
+
-2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
43
|
+
1 2 1 0
|
44
|
+
2 3 2 0
|
45
|
+
3 4 1 0
|
46
|
+
4 5 2 0
|
47
|
+
5 6 1 0
|
48
|
+
6 1 2 0
|
49
|
+
4 7 1 0
|
50
|
+
7 8 1 0
|
51
|
+
8 9 2 0
|
52
|
+
9 10 1 0
|
53
|
+
10 5 1 0
|
54
|
+
8 11 1 0
|
55
|
+
11 12 2 0
|
56
|
+
12 13 1 0
|
57
|
+
13 14 2 0
|
58
|
+
14 9 1 0
|
59
|
+
3 15 1 0
|
60
|
+
15 16 1 0
|
61
|
+
16 17 1 0
|
62
|
+
17 7 2 0
|
63
|
+
17 18 1 0
|
64
|
+
18 19 1 0
|
65
|
+
19 11 1 0
|
66
|
+
15 20 2 0
|
67
|
+
20 21 1 0
|
68
|
+
21 22 2 0
|
69
|
+
22 23 1 0
|
70
|
+
23 16 2 0
|
71
|
+
23 24 1 0
|
72
|
+
24 25 1 0
|
73
|
+
25 18 2 0
|
74
|
+
25 26 1 0
|
75
|
+
26 27 2 0
|
76
|
+
27 28 1 0
|
77
|
+
28 19 2 0
|
78
|
+
6 29 1 0
|
79
|
+
2 30 1 0
|
80
|
+
10 31 2 0
|
81
|
+
14 32 1 0
|
82
|
+
12 33 1 0
|
83
|
+
28 34 1 0
|
84
|
+
26 35 1 0
|
85
|
+
24 36 2 0
|
86
|
+
22 37 1 0
|
87
|
+
20 38 1 0
|
88
|
+
M END
|
89
|
+
> <ID>
|
90
|
+
1
|
91
|
+
|
92
|
+
> <FORMULA>
|
93
|
+
C15H18N6O
|
94
|
+
|
95
|
+
> <WEIGHT>
|
96
|
+
298.34
|
97
|
+
|
98
|
+
> <SMILES>
|
99
|
+
CC(=O)Nc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1
|
100
|
+
|
101
|
+
> <IDNUMBER> (ST030597)
|
102
|
+
ST030597
|
103
|
+
|
104
|
+
> <SUPPLIER> (ST030597)
|
105
|
+
TimTec
|
106
|
+
|
107
|
+
$$$$
|
108
|
+
cyclohexane.mol
|
109
|
+
ChemDraw06210509332D
|
110
|
+
|
111
|
+
6 6 0 0 0 0 0 0 0 0999 V2000
|
112
|
+
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
113
|
+
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
114
|
+
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
115
|
+
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
116
|
+
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
117
|
+
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
118
|
+
1 2 1 0
|
119
|
+
2 3 1 0
|
120
|
+
3 4 1 0
|
121
|
+
4 5 1 0
|
122
|
+
5 6 1 0
|
123
|
+
6 1 1 0
|
124
|
+
M END
|
125
|
+
> <ID>
|
126
|
+
2
|
127
|
+
|
128
|
+
> <FORMULA>
|
129
|
+
C24H24BrN5O5
|
130
|
+
|
131
|
+
> <WEIGHT>
|
132
|
+
542.38
|
133
|
+
|
134
|
+
> <SMILES>
|
135
|
+
COc1ccc(cc1Cn2nc(c(Br)c2C)[N+]([O-])=O)C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4
|
136
|
+
|
137
|
+
> <IDNUMBER> (ST006573)
|
138
|
+
ST006573
|
139
|
+
|
140
|
+
> <SUPPLIER> (ST006573)
|
141
|
+
TimTec
|
142
|
+
|
143
|
+
$$$$
|
data/test/data/test.skc
ADDED
Binary file
|
data/test/data/test.xyz
ADDED
@@ -0,0 +1,143 @@
|
|
1
|
+
hypericin.mol
|
2
|
+
ChemDraw06090509492D
|
3
|
+
|
4
|
+
38 45 0 0 0 0 0 0 0 0999 V2000
|
5
|
+
-2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
6
|
+
-2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
7
|
+
-1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
8
|
+
-0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
9
|
+
-0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
10
|
+
-1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
11
|
+
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
12
|
+
0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
13
|
+
0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
14
|
+
0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
15
|
+
1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
16
|
+
2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
17
|
+
2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
18
|
+
1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
19
|
+
-1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
20
|
+
-0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
21
|
+
0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
22
|
+
0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
23
|
+
1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
24
|
+
-2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
25
|
+
-2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
26
|
+
-1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
27
|
+
-0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
28
|
+
0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
29
|
+
0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
30
|
+
1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
31
|
+
2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
32
|
+
2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
33
|
+
-1.4289 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
34
|
+
-2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
35
|
+
0.0000 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
36
|
+
1.4289 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
37
|
+
2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
38
|
+
2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
39
|
+
1.4289 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
40
|
+
0.0000 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
41
|
+
-1.4289 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
42
|
+
-2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
43
|
+
1 2 1 0
|
44
|
+
2 3 2 0
|
45
|
+
3 4 1 0
|
46
|
+
4 5 2 0
|
47
|
+
5 6 1 0
|
48
|
+
6 1 2 0
|
49
|
+
4 7 1 0
|
50
|
+
7 8 1 0
|
51
|
+
8 9 2 0
|
52
|
+
9 10 1 0
|
53
|
+
10 5 1 0
|
54
|
+
8 11 1 0
|
55
|
+
11 12 2 0
|
56
|
+
12 13 1 0
|
57
|
+
13 14 2 0
|
58
|
+
14 9 1 0
|
59
|
+
3 15 1 0
|
60
|
+
15 16 1 0
|
61
|
+
16 17 1 0
|
62
|
+
17 7 2 0
|
63
|
+
17 18 1 0
|
64
|
+
18 19 1 0
|
65
|
+
19 11 1 0
|
66
|
+
15 20 2 0
|
67
|
+
20 21 1 0
|
68
|
+
21 22 2 0
|
69
|
+
22 23 1 0
|
70
|
+
23 16 2 0
|
71
|
+
23 24 1 0
|
72
|
+
24 25 1 0
|
73
|
+
25 18 2 0
|
74
|
+
25 26 1 0
|
75
|
+
26 27 2 0
|
76
|
+
27 28 1 0
|
77
|
+
28 19 2 0
|
78
|
+
6 29 1 0
|
79
|
+
2 30 1 0
|
80
|
+
10 31 2 0
|
81
|
+
14 32 1 0
|
82
|
+
12 33 1 0
|
83
|
+
28 34 1 0
|
84
|
+
26 35 1 0
|
85
|
+
24 36 2 0
|
86
|
+
22 37 1 0
|
87
|
+
20 38 1 0
|
88
|
+
M END
|
89
|
+
> <ID>
|
90
|
+
1
|
91
|
+
|
92
|
+
> <FORMULA>
|
93
|
+
C15H18N6O
|
94
|
+
|
95
|
+
> <WEIGHT>
|
96
|
+
298.34
|
97
|
+
|
98
|
+
> <SMILES>
|
99
|
+
CC(=O)Nc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1
|
100
|
+
|
101
|
+
> <IDNUMBER> (ST030597)
|
102
|
+
ST030597
|
103
|
+
|
104
|
+
> <SUPPLIER> (ST030597)
|
105
|
+
TimTec
|
106
|
+
|
107
|
+
$$$$
|
108
|
+
cyclohexane.mol
|
109
|
+
ChemDraw06210509332D
|
110
|
+
|
111
|
+
6 6 0 0 0 0 0 0 0 0999 V2000
|
112
|
+
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
113
|
+
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
114
|
+
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
115
|
+
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
116
|
+
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
117
|
+
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
118
|
+
1 2 1 0
|
119
|
+
2 3 1 0
|
120
|
+
3 4 1 0
|
121
|
+
4 5 1 0
|
122
|
+
5 6 1 0
|
123
|
+
6 1 1 0
|
124
|
+
M END
|
125
|
+
> <ID>
|
126
|
+
2
|
127
|
+
|
128
|
+
> <FORMULA>
|
129
|
+
C24H24BrN5O5
|
130
|
+
|
131
|
+
> <WEIGHT>
|
132
|
+
542.38
|
133
|
+
|
134
|
+
> <SMILES>
|
135
|
+
COc1ccc(cc1Cn2nc(c(Br)c2C)[N+]([O-])=O)C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4
|
136
|
+
|
137
|
+
> <IDNUMBER> (ST006573)
|
138
|
+
ST006573
|
139
|
+
|
140
|
+
> <SUPPLIER> (ST006573)
|
141
|
+
TimTec
|
142
|
+
|
143
|
+
$$$$
|