SMIRKS
[H]C1:C([H]):C([H]):C2:C(OC([H])([H])[H]):C([H]):C(N([H])[C:7](=[O:8])[C@:9]3([H:39])[C:10]([H:40])([H:41])[C:11]([H:42])([H:43])[C:12]([H:44])([H:45])[N:13]3[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58]):C([H]):C:2:C:1[H]>>[H]O[C:7](=[O:8])[C@:9]1([H:39])[C:10]([H:40])([H:41])[C:11]([H:42])([H:43])[C:12]([H:44])([H:45])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58]
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-R5887
[C:1]([O:2][C:3]1:[C:4]([H:38]):[C:5]([N:6]([C:7](=[O:8])[C@:9]2([H:39])[C:10]([H:40])([H:41])[C:11]([H:42])([H:43])[C:12]([H:44])([H:45])[N:13]2[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])[H:59]):[C:30]([H:60]):[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:1:2)([H:65])([H:66])[H:67].[H][O:37][H:68]>>[C:7](=[O:8])([C@:9]1([H:39])[C:10]([H:40])([H:41])[C:11]([H:42])([H:43])[C:12]([H:44])([H:45])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])[O:37][H:68].[H][N:6]([C:5]1:[C:4]([H:38]):[C:3]([O:2][C:1]([H:65])([H:66])[H:67]):[C:36]2:[C:31](:[C:30]:1[H:60]):[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:2[H:64])[H:59]