SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:7](=[O:8])[C@:9]1([H:40])[C:10]([H:41])([H:42])[C:11]([H:43])([H:44])[C:12]([H:45])([H:46])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:47]):[C:24]([H:48]):[C:25]([H:49]):[C:26]([H:50]):[C:27]:1[H:51])([H:52])[H:53])[H:54])([H:55])[H:56])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H].[H][O:36][H:71]>>[C:7](=[O:8])([C@:9]1([H:40])[C:10]([H:41])([H:42])[C:11]([H:43])([H:44])[C:12]([H:45])([H:46])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:47]):[C:24]([H:48]):[C:25]([H:49]):[C:26]([H:50]):[C:27]:1[H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[O:36][H:71]
Derived Operators
EVODEX.1-F490 - Elemental Balance
| O | -3 |
| C | -9 |
| N | -2 |
| H | -18 |
EVODEX.1-M168 - Mass Difference
-202.13184
EVODEX.1-E1308 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6:7](=[#8:8])-[#6:9])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:28](-[H:54])-[H]>>[#6:7](=[#8:8])(-[#6:9])-[#8:28]-[H:54]
EVODEX.1-C631 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:40]>>[#6:7]-[#8:40]
EVODEX.1-N786 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](=[#8:8])-[#6@:9])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:40]-[H:77]>>[#6:7](=[#8:8])(-[#6@:9])-[#8:40]-[H:77]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5811
[C:1]([C:2]([C:3]([H:37])([H:38])[H:39])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:40])[C:10]([H:41])([H:42])[C:11]([H:43])([H:44])[C:12]([H:45])([H:46])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:47]):[C:24]([H:48]):[C:25]([H:49]):[C:26]([H:50]):[C:27]:1[H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[H:57])([C:28](=[O:29])[N:30]([C@@:31]([C:32]([H:58])([H:59])[H:60])([C:33](=[O:34])[O:35][H:61])[H:62])[H:63])[H:64])([H:65])[H:66])[H:67])([H:68])([H:69])[H:70].[H][O:36][H:71]>>[C:7](=[O:8])([C@:9]1([H:40])[C:10]([H:41])([H:42])[C:11]([H:43])([H:44])[C:12]([H:45])([H:46])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:47]):[C:24]([H:48]):[C:25]([H:49]):[C:26]([H:50]):[C:27]:1[H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[O:36][H:71].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:68])([H:69])[H:70])([C:3]([H:37])([H:38])[H:39])[H:67])([H:65])[H:66])([C:28](=[O:29])[N:30]([C@@:31]([C:32]([H:58])([H:59])[H:60])([C:33](=[O:34])[O:35][H:61])[H:62])[H:63])[H:64])[H:57]