summaryrefslogtreecommitdiff
path: root/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol
blob: 5ccc44dd12653d65253577c0f6d0cb1a0bfad410 (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
{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium
  -ISIS-            2D
Used JOELib chemistry kernel (expert systems) ID is 715333816
 15 14  0  0  0  0  0  0  0  0  2 V2000
   13.3074   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6151   -7.5367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690   -9.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690   -5.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -9.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074  -12.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536  -14.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3459   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6921   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3844   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074   -2.8734    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   14.6536   -0.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6921   -2.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3844   -2.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
M  CHG  1  12   1
M  END