SMIRKS
[H][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:36])[N:7]2[C:8](=[O:9])[C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]3:[C:16]([H:37]):[C:17]([H:38]):[C:18]([H:39]):[C:19]([H:40]):[C:20]:3[H:41])([H:42])[H:43])[H:44])([H:45])[C@@:21]2([H:46])[S:22][C:23]1([H:47])[H:48])([H:49])[H:50].[H]OC(=O)C([H])([H])C([H])([H])C(=O)[C:31](=[O:32])[O:33][H].O=[O:34]>>[C:31](=[O:32])=[O:33].[H][O:34][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:36])[N:7]2[C:8](=[O:9])[C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]3:[C:16]([H:37]):[C:17]([H:38]):[C:18]([H:39]):[C:19]([H:40]):[C:20]:3[H:41])([H:42])[H:43])[H:44])([H:45])[C@@:21]2([H:46])[S:22][C:23]1([H:47])[H:48])([H:49])[H:50]
Derived Operators
EVODEX.1-F133 - Elemental Balance
| O | -4 |
| C | -4 |
| H | -6 |
EVODEX.1-M44 - Mass Difference
-118.02658
EVODEX.1-E775 - Reaction Operator E
[#6:4](-[#6@:3])(-[H:22])(-[H:23])-[H].[#8]=[#6](-[#8]-[H])-[#6](-[#6](-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H])(-[H])-[H])(-[H])-[H].[#8:20]=[#8]>>[#6:17](=[#8:18])=[#8:19].[#6:4](-[#6@:3])(-[#8:20]-[H])(-[H:22])-[H:23]
EVODEX.1-C53 - Reaction Operator C
[H]-[#6:4].[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#6:17]-[#8:19]-[H].[#8]=[#8:20]>>[#6:17]=[#8:19].[H]-[#8:20]-[#6:4]
EVODEX.1-N167 - Reaction Operator N
[H]-[#6:4](-[#6@@:3])(-[H:22])-[H:23].[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H].[#8]=[#8:20]>>[#6:17](=[#8:18])=[#8:19].[H]-[#8:20]-[#6:4](-[#6@@:3])(-[H:22])-[H:23]
EVODEX.1-Em249 - Reaction Operator Em
[H]-[#6:4]-[#6:3].[#6]-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H].[#8]=[#8:20]>>[#6:17](=[#8:18])=[#8:19].[H]-[#8:20]-[#6:4]-[#6:3]
EVODEX.1-Cm54 - Reaction Operator Cm
[H]-[#6:5].[H]-[#8:23]-[#6:21]-[#6:19].[#8:24]=[#8:25]>>[#6:21]=[#8:23].[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]
EVODEX.1-Nm247 - Reaction Operator Nm
[H]-[#6:4]-[#6:3].[#6]-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H].[#8]=[#8:20]>>[#6:17](=[#8:18])=[#8:19].[H]-[#8:20]-[#6:4]-[#6:3]
Source Full Reactions
EVODEX.1-R380
[H][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:36])[N:7]2[C:8](=[O:9])[C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]3:[C:16]([H:37]):[C:17]([H:38]):[C:18]([H:39]):[C:19]([H:40]):[C:20]:3[H:41])([H:42])[H:43])[H:44])([H:45])[C@@:21]2([H:46])[S:22][C:23]1([H:47])[H:48])([H:49])[H:50].[H][O:33][C:31]([C:29]([C:28]([C:27]([C:25](=[O:24])[O:26][H:52])([H:56])[H:57])([H:54])[H:55])=[O:30])=[O:32].[O:34]=[O:35]>>[C:31](=[O:32])=[O:33].[H][O:34][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:36])[N:7]2[C:8](=[O:9])[C:10]([N:11]([C:12](=[O:13])[C:14]([C:15]3:[C:16]([H:37]):[C:17]([H:38]):[C:18]([H:39]):[C:19]([H:40]):[C:20]:3[H:41])([H:42])[H:43])[H:44])([H:45])[C@@:21]2([H:46])[S:22][C:23]1([H:47])[H:48])([H:49])[H:50].[H][O:35][C:29]([C:28]([C:27]([C:25](=[O:24])[O:26][H:52])([H:56])[H:57])([H:54])[H:55])=[O:30]