summaryrefslogtreecommitdiff
path: root/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol
blob: 5a0d35fe03560d12e45d0a178091e5f1962b654e (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane
  -ISIS-            2D
Used JOELib chemistry kernel (expert systems) ID is 715333816
 21 23  0  0  0  0  0  0  0  0  1 V2000
   14.4588   -9.9742    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   -9.0071    0.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9065   -7.4627   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8063   -7.8254   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675   -7.1375   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1948   -8.7445   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7874   -6.5911   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8956   -4.9493   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6846   -4.3295   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3954   -3.9491   -1.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0849   -5.4216   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8313   -5.8972   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9739   -4.9793   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343   -4.5242   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972   -4.7288   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6782   -3.1645   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8767   -2.5753   -0.4658 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -3.8311    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8387   -2.9265   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7675   -3.8872   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640  -11.6660    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 19 17  1  0  0  0  0
  1  2  1  0  0  0  0
 20  9  1  0  0  0  0
 21  1  1  0  0  0  0
M  END