diff options
Diffstat (limited to 'java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol | 38 |
1 files changed, 38 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol b/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol new file mode 100644 index 0000000..aee3d9d --- /dev/null +++ b/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol @@ -0,0 +1,38 @@ +{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 6.7285 -4.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9076 -3.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9589 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7799 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8109 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3551 -0.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2977 -4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7535 -6.0976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2403 -7.5844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6961 -9.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7271 -10.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1519 -11.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6651 -9.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3287 -3.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8155 -2.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.3597 -4.0666 0.0000 O 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 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 5 4 1 0 0 0 0
+ 6 5 1 0 0 0 0
+ 7 5 1 0 0 0 0
+ 8 7 1 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 10 1 0 0 0 0
+ 13 10 1 0 0 0 0
+ 14 7 1 0 0 0 0
+ 15 14 1 0 0 0 0
+ 16 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+M END
|