SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:44]):[C:13]([H:45]):[C:14]([H:46]):[C:15]([H:47]):[C:16]:1[H:48])([H:49])[H:50])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[O:24][C:25]([C:26]1:[C:27]([H:51]):[C:28]([H:52]):[C:29]([H:53]):[C:30]([H:54]):[C:31]:1[H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])[H:62])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H].[H][O:40][H:77]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]1:[C:12]([H:44]):[C:13]([H:45]):[C:14]([H:46]):[C:15]([H:47]):[C:16]:1[H:48])([H:49])[H:50])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[O:24][C:25]([C:26]1:[C:27]([H:51]):[C:28]([H:52]):[C:29]([H:53]):[C:30]([H:54]):[C:31]:1[H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])[H:62])[O:40][H:77]
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-R6111
[C:1]([C:2]([C:3]([H:41])([H:42])[H:43])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:44]):[C:13]([H:45]):[C:14]([H:46]):[C:15]([H:47]):[C:16]:1[H:48])([H:49])[H:50])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[O:24][C:25]([C:26]1:[C:27]([H:51]):[C:28]([H:52]):[C:29]([H:53]):[C:30]([H:54]):[C:31]:1[H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])[H:62])[H:63])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([H:64])([H:65])[H:66])([C:37](=[O:38])[O:39][H:67])[H:68])[H:69])[H:70])([H:71])[H:72])[H:73])([H:74])([H:75])[H:76].[H][O:40][H:77]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]1:[C:12]([H:44]):[C:13]([H:45]):[C:14]([H:46]):[C:15]([H:47]):[C:16]:1[H:48])([H:49])[H:50])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[O:24][C:25]([C:26]1:[C:27]([H:51]):[C:28]([H:52]):[C:29]([H:53]):[C:30]([H:54]):[C:31]:1[H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])[H:62])[O:40][H:77].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:74])([H:75])[H:76])([C:3]([H:41])([H:42])[H:43])[H:73])([H:71])[H:72])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([H:64])([H:65])[H:66])([C:37](=[O:38])[O:39][H:67])[H:68])[H:69])[H:70])[H:63]