SMIRKS
[H]N([H])[C:16]([C:15]([C:14]([C@@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:85])[N:3]([H:45])[H:46])[H:84])([H:82])[H:83])([H:80])[H:81])([H:78])[H:79])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:57]):[C:26]([H:58]):[C:27]([O:28][H:59]):[C:29]([H:60]):[C:30]:1[H:61])([H:62])[H:63])([C:31](=[O:32])[N:33]([C@@:34]([C:35]([C:36]1:[C:37]([H:64]):[C:38]([H:65]):[C:39]([H:66]):[C:40]([H:67]):[C:41]:1[H:68])([H:69])[H:70])([C:42]([N:43]([H:71])[H:72])=[O:44])[H:73])[H:74])[H:75])[H:76])[H:77])[H:56])=[O:11])([N:13]([H])[H:47])[H:55])([H:53])[H:54])([H:51])[H:52])=[O:18]>>[N:1](=[C:2]([N:3]([H:45])[H:46])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@@:12]1([H:55])[N:13]([H:47])[C:16](=[O:18])[C:15]([H:51])([H:52])[C:14]1([H:53])[H:54])[H:56])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:57]):[C:26]([H:58]):[C:27]([O:28][H:59]):[C:29]([H:60]):[C:30]:1[H:61])([H:62])[H:63])([C:31](=[O:32])[N:33]([C@@:34]([C:35]([C:36]1:[C:37]([H:64]):[C:38]([H:65]):[C:39]([H:66]):[C:40]([H:67]):[C:41]:1[H:68])([H:69])[H:70])([C:42]([N:43]([H:71])[H:72])=[O:44])[H:73])[H:74])[H:75])[H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85]
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-R2909
[H][N:13]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:85])[N:3]([H:45])[H:46])[H:84])([H:82])[H:83])([H:80])[H:81])([H:78])[H:79])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:57]):[C:26]([H:58]):[C:27]([O:28][H:59]):[C:29]([H:60]):[C:30]:1[H:61])([H:62])[H:63])([C:31](=[O:32])[N:33]([C@@:34]([C:35]([C:36]1:[C:37]([H:64]):[C:38]([H:65]):[C:39]([H:66]):[C:40]([H:67]):[C:41]:1[H:68])([H:69])[H:70])([C:42]([N:43]([H:71])[H:72])=[O:44])[H:73])[H:74])[H:75])[H:76])[H:77])[H:56])=[O:11])([C:14]([C:15]([C:16]([N:17]([H:49])[H:50])=[O:18])([H:51])[H:52])([H:53])[H:54])[H:55])[H:47]>>[H][N:17]([H:49])[H:50].[N:1](=[C:2]([N:3]([H:45])[H:46])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@@:12]1([H:55])[N:13]([H:47])[C:16](=[O:18])[C:15]([H:51])([H:52])[C:14]1([H:53])[H:54])[H:56])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:57]):[C:26]([H:58]):[C:27]([O:28][H:59]):[C:29]([H:60]):[C:30]:1[H:61])([H:62])[H:63])([C:31](=[O:32])[N:33]([C@@:34]([C:35]([C:36]1:[C:37]([H:64]):[C:38]([H:65]):[C:39]([H:66]):[C:40]([H:67]):[C:41]:1[H:68])([H:69])[H:70])([C:42]([N:43]([H:71])[H:72])=[O:44])[H:73])[H:74])[H:75])[H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85]