SMIRKS
[H]C1:C([H]):C([H]):C2:C(OC([H])([H])[H]):C([H]):C(N([H])[C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:51])[N:16]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:61])([H:62])[H:63])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]3:[C:28]([H:64]):[C:29]([H:65]):[C:30]([H:66]):[C:31]([H:67]):[C:32]:3[H:68])([H:69])[H:70])([N:33]([C:34](=[O:35])[C:36]3:[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]([H:74]):[C:41]:3[H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81]):C([H]):C:2:C:1[H].[H][O:49][H:91]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:51])[N:16]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:61])([H:62])[H:63])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]1:[C:28]([H:64]):[C:29]([H:65]):[C:30]([H:66]):[C:31]([H:67]):[C:32]:1[H:68])([H:69])[H:70])([N:33]([C:34](=[O:35])[C:36]1:[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]([H:74]):[C:41]:1[H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[O:49][H:91]
Derived Operators
EVODEX.1-F377 - Elemental Balance
| O | -1 |
| C | -11 |
| N | -1 |
| H | -11 |
EVODEX.1-M378 - Mass Difference
-173.08413
EVODEX.1-E1170 - Reaction Operator E
[#6](-[#8]-[#6]1:[#6](-[H]):[#6](-[#7](-[#6:7](=[#8:8])-[#6@:9])-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])(-[H])-[H].[#8:41](-[H:77])-[H]>>[#6:7](=[#8:8])(-[#6@:9])-[#8:41]-[H:77]
EVODEX.1-C641 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:7]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:49]>>[#6:7]-[#8:49]
EVODEX.1-N796 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:7](=[#8:8])-[#6@:9]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:49]-[H:91]>>[#6:7](=[#8:8])(-[#6@:9])-[#8:49]-[H:91]
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-R5959
[C:1]([O:2][C:3]1:[C:4]([H:50]):[C:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:51])[N:16]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:61])([H:62])[H:63])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]2:[C:28]([H:64]):[C:29]([H:65]):[C:30]([H:66]):[C:31]([H:67]):[C:32]:2[H:68])([H:69])[H:70])([N:33]([C:34](=[O:35])[C:36]2:[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]([H:74]):[C:41]:2[H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[H:82]):[C:42]([H:83]):[C:43]2:[C:44]([H:84]):[C:45]([H:85]):[C:46]([H:86]):[C:47]([H:87]):[C:48]:1:2)([H:88])([H:89])[H:90].[H][O:49][H:91]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:51])[N:16]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:61])([H:62])[H:63])([N:22]([C:23](=[O:24])[C@:25]([C:26]([C:27]1:[C:28]([H:64]):[C:29]([H:65]):[C:30]([H:66]):[C:31]([H:67]):[C:32]:1[H:68])([H:69])[H:70])([N:33]([C:34](=[O:35])[C:36]1:[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]([H:74]):[C:41]:1[H:75])[H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[O:49][H:91].[H][N:6]([C:5]1:[C:4]([H:50]):[C:3]([O:2][C:1]([H:88])([H:89])[H:90]):[C:48]2:[C:43](:[C:42]:1[H:83]):[C:44]([H:84]):[C:45]([H:85]):[C:46]([H:86]):[C:47]:2[H:87])[H:82]