SMIRKS
[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:41]):[C:13]([H:42]):[C:14]([O:15][H:43]):[C:16]([H:44]):[C:17]:3[H:45])([H:46])[H:47])[H:48])([H:49])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:50])([H:52])[H:53].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:55])([H:59])[H:60])([H:57])[H:58])=[O:31])=[O:33].O=[O:35]>>[C:32](=[O:33])=[O:34].[C:1]1([H:52])([H:53])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:50])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]1:[C:12]([H:41]):[C:13]([H:42]):[C:14]([O:15][H:43]):[C:16]([H:44]):[C:17]:1[H:45])([H:46])[H:47])[H:48])([H:49])[C:18]2=[O:19].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:55])([H:59])[H:60])([H:57])[H:58])=[O:31]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E504 - Reaction Operator E
[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6:30](=[#8:31])-[#8:32]-[H].[#8:33]=[#8]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8:33]-[H]
EVODEX.1-C958 - Reaction Operator C
[H]-[#6:1]-[#6:2](-[#16:4])-[#6:19]-[H].[H]-[#8:32]-[#6:30]-[#6:28].[#8]=[#8:33]>>[#6:30]=[#8:32].[#6:1](-[#6:2]=[#6:19])-[#16:4].[H]-[#8:33]-[#6:28]
EVODEX.1-N1196 - Reaction Operator N
[H]-[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[H])-[#6:20])(-[H:48])-[H:49].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31].[#8]=[#8:33]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20])-[#7:18]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29]
EVODEX.1-Em288 - Reaction Operator Em
[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[H])-[#6:20]=[#8:21].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31].[#8]=[#8:33]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29]
EVODEX.1-Cm206 - Reaction Operator Cm
[H]-[#6:1]-[#6:2](-[#16:4])-[#6:19]-[H].[H]-[#8:32]-[#6:30]-[#6:28].[#8]=[#8:33]>>[#6:30]=[#8:32].[#6:1](-[#6:2]=[#6:19])-[#16:4].[H]-[#8:33]-[#6:28]
EVODEX.1-Nm286 - Reaction Operator Nm
[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[H])-[#6:20].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31].[#8]=[#8:33]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1-[#6:2](-[#6:3])=[#6:19](-[#6:20])-[#7:18]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29]
Source Full Reactions
EVODEX.1-R579
[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:41]):[C:13]([H:42]):[C:14]([O:15][H:43]):[C:16]([H:44]):[C:17]:3[H:45])([H:46])[H:47])[H:48])([H:49])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:50])([H:52])[H:53].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:55])([H:59])[H:60])([H:57])[H:58])=[O:31])=[O:33].[O:35]=[O:36]>>[C:32](=[O:33])=[O:34].[C:1]1([H:52])([H:53])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:50])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]1:[C:12]([H:41]):[C:13]([H:42]):[C:14]([O:15][H:43]):[C:16]([H:44]):[C:17]:1[H:45])([H:46])[H:47])[H:48])([H:49])[C:18]2=[O:19].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:55])([H:59])[H:60])([H:57])[H:58])=[O:31].[H][O:36][H]