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]3:[C:12]([H:46]):[C:13]([H:47]):[C:14]([H:48]):[C:15]([H:49]):[C:16]:3[H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C@@:30]([N:31]([H:59])[H:60])([C:32]([C:33]([C:34](=[O:35])[O:36][H:61])([H:62])[H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])[H:71])[H:72]):C([H]):C:2:C:1[H]>>[H]O[C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:46]):[C:13]([H:47]):[C:14]([H:48]):[C:15]([H:49]):[C:16]:1[H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C@@:30]([N:31]([H:59])[H:60])([C:32]([C:33]([C:34](=[O:35])[O:36][H:61])([H:62])[H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])[H:71])[H:72]
Derived Operators
EVODEX.1-F485 - Elemental Balance
| C | -11 |
| N | -1 |
| H | -9 |
EVODEX.1-M462 - Mass Difference
-155.07357
EVODEX.1-E1301 - 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]>>[#6:7](=[#8:8])(-[#6@:9])-[#8]-[H]
EVODEX.1-C642 - 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]-[#6:7]
EVODEX.1-N797 - 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]-[#6:7](=[#8:8])-[#6@:9]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5884
[C:1]([O:2][C:3]1:[C:4]([H:45]):[C:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]2:[C:12]([H:46]):[C:13]([H:47]):[C:14]([H:48]):[C:15]([H:49]):[C:16]:2[H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C@@:30]([N:31]([H:59])[H:60])([C:32]([C:33]([C:34](=[O:35])[O:36][H:61])([H:62])[H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])[H:71])[H:72])[H:73]):[C:37]([H:74]):[C:38]2:[C:39]([H:75]):[C:40]([H:76]):[C:41]([H:77]):[C:42]([H:78]):[C:43]:1:2)([H:79])([H:80])[H:81].[H][O:44][H:82]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]1:[C:12]([H:46]):[C:13]([H:47]):[C:14]([H:48]):[C:15]([H:49]):[C:16]:1[H:50])([H:51])[H:52])([N:17]([C:18](=[O:19])[C@:20]([C:21]([H:53])([H:54])[H:55])([N:22]([C:23](=[O:24])[C@:25]([C:26]([H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C@@:30]([N:31]([H:59])[H:60])([C:32]([C:33]([C:34](=[O:35])[O:36][H:61])([H:62])[H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])[H:71])[H:72])[O:44][H:82].[H][N:6]([C:5]1:[C:4]([H:45]):[C:3]([O:2][C:1]([H:79])([H:80])[H:81]):[C:43]2:[C:38](:[C:37]:1[H:74]):[C:39]([H:75]):[C:40]([H:76]):[C:41]([H:77]):[C:42]:2[H:78])[H:73]