EVODEX.1-P623 - Partial Reaction

SMIRKS

[H][C:15]([C:14]1([C:16]([H:38])([H:39])[H:40])[S:13][C:12]2([H:34])[C@@:8]([N:7]([C:5]([C:4]([C:3]([C:2]([C:1]([H:50])([H:51])[H:52])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])=[O:6])[H:43])([H:33])[C:9](=[O:10])[N:11]2[C:17]1([H])[C:18](=[O:19])[O:20][H:41])([H:35])[H:36].[H]OC(=O)[C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27].[O:31]=[O:32]>>[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[N:7]([C@:8]1([H:33])[C:9](=[O:10])[N:11]2[C:12]1([H:34])[S:13][C:15]([H:35])([H:36])[C:14]([C:16]([H:38])([H:39])[H:40])=[C:17]2[C:18](=[O:19])[O:20][H:41])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[H][O:31][C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27].[H][O:32][H]

Derived Operators

EVODEX.1-F55 - Elemental Balance

O	-2
C	-1

EVODEX.1-M14 - Mass Difference

-43.9898

EVODEX.1-E584 - 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](=[#8])-[#8]-[H].[#8:33]=[#8:34]>>[#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].[#8:34](-[H])-[H]

EVODEX.1-C1045 - Reaction Operator C

([H]-[#6:15]-[#6:14](-[#16:13])-[#6:17]-[H].[#6@@:8]).[H]-[#8]-[#6](=[#8])-[#6:26].[#8:31]=[#8:32]>>([#16:13]-[#6:15]-[#6:14]=[#6:17].[#6@:8]).[H]-[#8:31]-[#6:26].[H]-[#8:32]-[H]

EVODEX.1-N1295 - Reaction Operator N

[H]-[#6:15](-[#6:14]1(-[#6:16])-[#16:13]-[#6:12]2-[#6@@:8](-[#7:7])(-[H:33])-[#6:9]-[#7:11]-2-[#6:17]-1(-[H])-[#6:18])(-[H:35])-[H:36].[H]-[#8]-[#6](=[#8])-[#6:26](-[#6:25])=[#8:27].[#8:31]=[#8:32]>>[#7:7]-[#6@:8]1(-[H:33])-[#6:9]-[#7:11]2-[#6:12]-1-[#16:13]-[#6:15](-[H:35])(-[H:36])-[#6:14](-[#6:16])=[#6:17]-2-[#6:18].[H]-[#8:31]-[#6:26](-[#6:25])=[#8:27].[H]-[#8:32]-[H]

EVODEX.1-Em285 - Reaction Operator Em

[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:19]-[#6:20]-1(-[H])-[#6:21]=[#8:22].[#8]-[#6](=[#8])-[#6:28](-[#6:27])=[#8:29].[#8:33]=[#8:34]>>[#6:1]1-[#6:2](-[#6:3])=[#6:20](-[#6:21]=[#8:22])-[#7:19]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29].[H]-[#8:34]-[H]

EVODEX.1-Cm203 - Reaction Operator Cm

[H]-[#6:1]-[#6:2](-[#16:4])-[#6:20]-[H].[#6]-[#6:28].[#8:33]=[#8:34]>>[#6:1](-[#6:2]=[#6:20])-[#16:4].[H]-[#8:33]-[#6:28].[H]-[#8:34]-[H]

EVODEX.1-Nm283 - Reaction Operator Nm

[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:19]-[#6:20]-1(-[H])-[#6:21].[#8]-[#6](=[#8])-[#6:28](-[#6:27])=[#8:29].[#8:33]=[#8:34]>>[#6:1]1-[#6:2](-[#6:3])=[#6:20](-[#6:21])-[#7:19]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29].[H]-[#8:34]-[H]

Source Full Reactions

EVODEX.1-R580

[H][C:15]([C:14]1([C:16]([H:38])([H:39])[H:40])[S:13][C:12]2([H:34])[C@@:8]([N:7]([C:5]([C:4]([C:3]([C:2]([C:1]([H:50])([H:51])[H:52])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])=[O:6])[H:43])([H:33])[C:9](=[O:10])[N:11]2[C:17]1([H])[C:18](=[O:19])[O:20][H:41])([H:35])[H:36].[H][O:30][C:28]([C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27])=[O:29].[O:31]=[O:32]>>[C:28](=[O:29])=[O:30].[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[N:7]([C@:8]1([H:33])[C:9](=[O:10])[N:11]2[C:12]1([H:34])[S:13][C:15]([H:35])([H:36])[C:14]([C:16]([H:38])([H:39])[H:40])=[C:17]2[C:18](=[O:19])[O:20][H:41])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[H][O:31][C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27].[H][O:32][H]