SMIRKS
[H][C:10]([C:11]1([C:12]([H:36])([H:37])[H:38])[S:13][C@:14]2([H:39])[C@@:15]([N:16]([C:17](=[O:18])[C@:19]([N:20]([H:40])[H:41])([C:21]3:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:3[H:46])[H:47])[H:48])([H:49])[C:27](=[O:28])[N:29]2[C@@:30]1([H])[C:31](=[O:32])[O:33][H:50])([H:52])[H:53].[H][O:9][C:7]([C:5]([C:4]([C:2]([C:1]([H:62])([H:63])[H:64])([C:3]([H:55])([H:56])[H:57])[H:61])([H:59])[H:60])=[O:6])=[O:8].O=[O:34]>>[C:7](=[O:8])=[O:9].[C:10]1([H:52])([H:53])[C:11]([C:12]([H:36])([H:37])[H:38])=[C:30]([C:31](=[O:32])[O:33][H:50])[N:29]2[C@:14]([H:39])([S:13]1)[C@@:15]([N:16]([C:17](=[O:18])[C@:19]([N:20]([H:40])[H:41])([C:21]1:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:1[H:46])[H:47])[H:48])([H:49])[C:27]2=[O:28].[H][O:34][C:5]([C:4]([C:2]([C:1]([H:62])([H:63])[H:64])([C:3]([H:55])([H:56])[H:57])[H:61])([H:59])[H:60])=[O:6]
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-R582
[H][C:10]([C:11]1([C:12]([H:36])([H:37])[H:38])[S:13][C@:14]2([H:39])[C@@:15]([N:16]([C:17](=[O:18])[C@:19]([N:20]([H:40])[H:41])([C:21]3:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:3[H:46])[H:47])[H:48])([H:49])[C:27](=[O:28])[N:29]2[C@@:30]1([H])[C:31](=[O:32])[O:33][H:50])([H:52])[H:53].[H][O:9][C:7]([C:5]([C:4]([C:2]([C:1]([H:62])([H:63])[H:64])([C:3]([H:55])([H:56])[H:57])[H:61])([H:59])[H:60])=[O:6])=[O:8].[O:34]=[O:35]>>[C:7](=[O:8])=[O:9].[C:10]1([H:52])([H:53])[C:11]([C:12]([H:36])([H:37])[H:38])=[C:30]([C:31](=[O:32])[O:33][H:50])[N:29]2[C@:14]([H:39])([S:13]1)[C@@:15]([N:16]([C:17](=[O:18])[C@:19]([N:20]([H:40])[H:41])([C:21]1:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:1[H:46])[H:47])[H:48])([H:49])[C:27]2=[O:28].[H][O:34][C:5]([C:4]([C:2]([C:1]([H:62])([H:63])[H:64])([C:3]([H:55])([H:56])[H:57])[H:61])([H:59])[H:60])=[O:6].[H][O:35][H]