SMIRKS
[H]N([H])[C:30]([C:29]([C:28]([C@@:26]([C:24]([N:23]([C@:17]([C:15]([N:14]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:67])([H:68])[H:69])([C:3]([H:36])([H:37])[H:38])[H:66])([H:64])[H:65])([C:33]([N:34]([H:61])[H:62])=[O:35])[H:63])[H:60])=[O:8])([C:10]([C:11](=[O:12])[O:13][H:39])([H:40])[H:41])[H:59])[H:58])=[O:16])([C:18]([C:19]([C:20](=[O:21])[O:22][H:42])([H:43])[H:44])([H:45])[H:46])[H:57])[H:56])=[O:25])([N:27]([H])[H:47])[H:55])([H:53])[H:54])([H:51])[H:52])=[O:32]>>[C:1]([C:2]([C:3]([H:36])([H:37])[H:38])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11](=[O:12])[O:13][H:39])([H:40])[H:41])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20](=[O:21])[O:22][H:42])([H:43])[H:44])([H:45])[H:46])([N:23]([C:24](=[O:25])[C@@:26]1([H:55])[N:27]([H:47])[C:30](=[O:32])[C:29]([H:51])([H:52])[C:28]1([H:53])[H:54])[H:56])[H:57])[H:58])[H:59])[H:60])([C:33]([N:34]([H:61])[H:62])=[O:35])[H:63])([H:64])[H:65])[H:66])([H:67])([H:68])[H:69]
Derived Operators
EVODEX.1-F73 - Elemental Balance
| N | -1 |
| H | -3 |
EVODEX.1-M12 - Mass Difference
-17.02659
EVODEX.1-E622 - Reaction Operator E
([#7:9](-[#6@@:8])(-[H:26])-[H].[#6:11]-[#6:12](-[#7](-[H])-[H])=[#8:14])>>[#7:9](-[#6@@:8])(-[H:26])-[#6:12](=[#8:14])-[#6:11]
EVODEX.1-C185 - Reaction Operator C
([H]-[#7](-[H])-[#6@:10].[#7:15]-[H].[#6@@:6])>>([#7:15]-[#6@:10].[#6@:6])
EVODEX.1-N430 - Reaction Operator N
([H]-[#7](-[H])-[#6:16](-[#6:15])=[#8:18].[#7:9]-[#6@@:8](-[#6:7])(-[#6:19])-[H:77].[#7:13](-[#6@@:12])(-[H])-[H:47])>>([#6:7]-[#6@:8](-[#7:9])(-[#6:19])-[H:77].[#7:13](-[#6@@:12])(-[H:47])-[#6:16](=[#8:18])-[#6:15])
EVODEX.1-Em474 - Reaction Operator Em
([H]-[#7](-[H])-[#6:16](-[#6:15])=[#8:18].[#6:12]-[#7:13]-[H])>>[#6:12]-[#7:13]-[#6:16](=[#8:18])-[#6:15]
EVODEX.1-Nm425 - Reaction Operator Nm
([H]-[#7](-[H])-[#6:16](-[#6:15])=[#8:18].[#6:12]-[#7:13]-[H])>>[#6:12]-[#7:13]-[#6:16](=[#8:18])-[#6:15]
Source Full Reactions
EVODEX.1-R2902
[H][N:27]([C@:26]([C:24]([N:23]([C@:17]([C:15]([N:14]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:67])([H:68])[H:69])([C:3]([H:36])([H:37])[H:38])[H:66])([H:64])[H:65])([C:33]([N:34]([H:61])[H:62])=[O:35])[H:63])[H:60])=[O:8])([C:10]([C:11](=[O:12])[O:13][H:39])([H:40])[H:41])[H:59])[H:58])=[O:16])([C:18]([C:19]([C:20](=[O:21])[O:22][H:42])([H:43])[H:44])([H:45])[H:46])[H:57])[H:56])=[O:25])([C:28]([C:29]([C:30]([N:31]([H:49])[H:50])=[O:32])([H:51])[H:52])([H:53])[H:54])[H:55])[H:47]>>[C:1]([C:2]([C:3]([H:36])([H:37])[H:38])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11](=[O:12])[O:13][H:39])([H:40])[H:41])([N:14]([C:15](=[O:16])[C@:17]([C:18]([C:19]([C:20](=[O:21])[O:22][H:42])([H:43])[H:44])([H:45])[H:46])([N:23]([C:24](=[O:25])[C@@:26]1([H:55])[N:27]([H:47])[C:30](=[O:32])[C:29]([H:51])([H:52])[C:28]1([H:53])[H:54])[H:56])[H:57])[H:58])[H:59])[H:60])([C:33]([N:34]([H:61])[H:62])=[O:35])[H:63])([H:64])[H:65])[H:66])([H:67])([H:68])[H:69].[H][N:31]([H:49])[H:50]