SMIRKS
[H][C:20]([C:19]1([C:21]([H:43])([H:44])[H:45])[S:18][C:17]2([H:39])[C@@:13]([N:12]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])=[O:11])[H:48])([H:38])[C:14](=[O:15])[N:16]2[C:22]1([H])[C:23](=[O:24])[O:25][H:46])([H:40])[H:41].[H]OC(=O)[C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32].[O:36]=[O:37]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@:13]1([H:38])[C:14](=[O:15])[N:16]2[C:17]1([H:39])[S:18][C:20]([H:40])([H:41])[C:19]([C:21]([H:43])([H:44])[H:45])=[C:22]2[C:23](=[O:24])[O:25][H:46])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])([H:66])[H:67].[H][O:36][C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32].[H][O:37][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-R577
[H][C:20]([C:19]1([C:21]([H:43])([H:44])[H:45])[S:18][C:17]2([H:39])[C@@:13]([N:12]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])=[O:11])[H:48])([H:38])[C:14](=[O:15])[N:16]2[C:22]1([H])[C:23](=[O:24])[O:25][H:46])([H:40])[H:41].[H][O:35][C:33]([C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32])=[O:34].[O:36]=[O:37]>>[C:33](=[O:34])=[O:35].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@:13]1([H:38])[C:14](=[O:15])[N:16]2[C:17]1([H:39])[S:18][C:20]([H:40])([H:41])[C:19]([C:21]([H:43])([H:44])[H:45])=[C:22]2[C:23](=[O:24])[O:25][H:46])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])([H:66])[H:67].[H][O:36][C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32].[H][O:37][H]