SMIRKS
[H]C1:C(N([H])C(=O)[C@@]2([H])N([C:6]([C@:4]([C@@:2]([C:1]([H:53])([H:54])[H:55])([O:3][H:32])[H:52])([N:5]([H:33])[H:34])[H:51])=[O:7])C([H])([H])C([H])([H])C2([H])[H]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])C(=O)N([H])[H]):C:2:C:1[H].[H][O:31][H:56]>>[C:1]([C@@:2]([O:3][H:32])([C@:4]([N:5]([H:33])[H:34])([C:6](=[O:7])[O:31][H:56])[H:51])[H:52])([H:53])([H:54])[H:55]
Derived Operators
EVODEX.1-F494 - Elemental Balance
| O | -4 |
| C | -16 |
| N | -3 |
| H | -17 |
EVODEX.1-M468 - Mass Difference
-315.12201
EVODEX.1-E1313 - Reaction Operator E
[#6:6](-[#6@:4])(=[#8:7])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-1(-[#6](=[#8])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H])-[H].[#8:31](-[H:58])-[H]>>[#6:6](-[#6@:4])(=[#8:7])-[#8:31]-[H:58]
EVODEX.1-C590 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6](=[#8])-[#6@@]2(-[H])-[#7](-[#6:6])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-2(-[H])-[H]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:31]>>[#6:6]-[#8:31]
EVODEX.1-N746 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6](=[#8])-[#6@@]2(-[H])-[#7](-[#6:6](-[#6@:4])=[#8:7])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-2(-[H])-[H]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:31]-[H:58]>>[#6:6](-[#6@:4])(=[#8:7])-[#8:31]-[H:58]
EVODEX.1-Em52 - Reaction Operator Em
[#6]-[#7](-[#6:55](-[#6:48])=[#8:56])-[#6].[H]-[#8:65]>>[#6:48]-[#6:55](=[#8:56])-[#8:65]
EVODEX.1-Nm59 - Reaction Operator Nm
[#6]-[#7](-[#6:55](-[#6:48])=[#8:56])-[#6].[H]-[#8:65]>>[#6:48]-[#6:55](=[#8:56])-[#8:65]
Source Full Reactions
EVODEX.1-R5567
[C:1]([C@@:2]([O:3][H:32])([C@:4]([N:5]([H:33])[H:34])([C:6](=[O:7])[N:8]1[C:9]([H:35])([H:36])[C:10]([H:37])([H:38])[C:11]([H:39])([H:40])[C@:12]1([C:13](=[O:14])[N:15]([C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]2:[C:20]([C:21]([C:22]([N:23]([H:43])[H:44])=[O:24])([H:45])[H:46]):[C:25]([H:47]):[C:26](=[O:27]):[O:28]:[C:29]:2:[C:30]:1[H:48])[H:49])[H:50])[H:51])[H:52])([H:53])([H:54])[H:55].[H][O:31][H:56]>>[C:1]([C@@:2]([O:3][H:32])([C@:4]([N:5]([H:33])[H:34])([C:6](=[O:7])[O:31][H:56])[H:51])[H:52])([H:53])([H:54])[H:55].[H][N:8]1[C:9]([H:35])([H:36])[C:10]([H:37])([H:38])[C:11]([H:39])([H:40])[C@:12]1([C:13](=[O:14])[N:15]([C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]2:[C:20]([C:21]([C:22]([N:23]([H:43])[H:44])=[O:24])([H:45])[H:46]):[C:25]([H:47]):[C:26](=[O:27]):[O:28]:[C:29]:2:[C:30]:1[H:48])[H:49])[H:50]