SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:1]([H:58])([H:59])[H:60].[H][S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1>>[C:1]([S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1)([H:58])([H:59])[H:60]
Derived Operators
EVODEX.1-F289 - Elemental Balance
| O | -5 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -21 |
EVODEX.1-M38 - Mass Difference
-385.12963
EVODEX.1-E1051 - Reaction Operator E
[#6:1](-[#16](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(-[H:60])(-[H:61])-[H:62].[#16:28](-[#6:29])-[H]>>[#6:1](-[#16:28]-[#6:29])(-[H:60])(-[H:61])-[H:62]
EVODEX.1-C260 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:1].[H]-[#16:28]>>[#6:1]-[#16:28]
EVODEX.1-N282 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:1](-[H:58])(-[H:59])-[H:60].[H]-[#16:28]-[#6:29]>>[#6:1](-[#16:28]-[#6:29])(-[H:58])(-[H:59])-[H:60]
EVODEX.1-Em86 - Reaction Operator Em
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#16:31]-[#6:30]>>[#6:1]-[#16:31]-[#6:30].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-Nm122 - Reaction Operator Nm
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#16:31]-[#6:30]>>[#6:1]-[#16:31]-[#6:30].[#16:2](-[#6:3])-[#6:10]
Source Full Reactions
EVODEX.1-R1794
[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:38])[H:39])([C:7](=[O:8])[O:9][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[C:10]([C@@:11]1([H:46])[O:12][C@:13]([N:14]2:[C:15]([H:47]):[N:16]:[C:17]3:[C:18]([N:19]([H:48])[H:49]):[N:20]:[C:21]([H:50]):[N:22]:[C:23]:2:3)([H:51])[C@@:24]([O:25][H:52])([H:53])[C@@:26]1([O:27][H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1>>[C:1]([S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1)([H:58])([H:59])[H:60].[HH].[S:2]([C:3]([C:4]([C@:5]([N:6]([H:38])[H:39])([C:7](=[O:8])[O:9][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[C:10]([C@@:11]1([H:46])[O:12][C@:13]([N:14]2:[C:15]([H:47]):[N:16]:[C:17]3:[C:18]([N:19]([H:48])[H:49]):[N:20]:[C:21]([H:50]):[N:22]:[C:23]:2:3)([H:51])[C@@:24]([O:25][H:52])([H:53])[C@@:26]1([O:27][H:54])[H:55])([H:56])[H:57]