SMIRKS
[H]C1:C(N([H])C(=O)[C@@]2([H])N([C:6]([C@:4]([C:2]([C:1]([H:55])([H:56])[H:57])([C:3]([H:32])([H:33])[H:34])[H:54])([N:5]([H:35])[H:36])[H:53])=[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[C:6]([C@:4]([C:2]([C:1]([H:55])([H:56])[H:57])([C:3]([H:32])([H:33])[H:34])[H:54])([N:5]([H:35])[H:36])[H:53])=[O:7]
Derived Operators
EVODEX.1-F495 - Elemental Balance
| O | -3 |
| C | -16 |
| N | -3 |
| H | -15 |
EVODEX.1-M469 - Mass Difference
-297.11145000000005
EVODEX.1-E1314 - 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]>>[#6:6](-[#6@:4])(=[#8:7])-[#8]-[H]
EVODEX.1-C591 - 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]-[#6:6]
EVODEX.1-N747 - 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]-[#6:6](-[#6@:4])=[#8:7]
EVODEX.1-Em53 - Reaction Operator Em
[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]
EVODEX.1-Nm60 - Reaction Operator Nm
[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]
Source Full Reactions
EVODEX.1-R5568
[C:1]([C:2]([C:3]([H:32])([H:33])[H:34])([C@:4]([N:5]([H:35])[H:36])([C:6](=[O:7])[N:8]1[C:9]([H:37])([H:38])[C:10]([H:39])([H:40])[C:11]([H:41])([H:42])[C@:12]1([C:13](=[O:14])[N:15]([C:16]1:[C:17]([H:43]):[C:18]([H:44]):[C:19]2:[C:20]([C:21]([C:22]([N:23]([H:45])[H:46])=[O:24])([H:47])[H:48]):[C:25]([H:49]):[C:26](=[O:27]):[O:28]:[C:29]:2:[C:30]:1[H:50])[H:51])[H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[H][O:31][H:58]>>[C:1]([C:2]([C:3]([H:32])([H:33])[H:34])([C@:4]([N:5]([H:35])[H:36])([C:6](=[O:7])[O:31][H:58])[H:53])[H:54])([H:55])([H:56])[H:57].[H][N:8]1[C:9]([H:37])([H:38])[C:10]([H:39])([H:40])[C:11]([H:41])([H:42])[C@:12]1([C:13](=[O:14])[N:15]([C:16]1:[C:17]([H:43]):[C:18]([H:44]):[C:19]2:[C:20]([C:21]([C:22]([N:23]([H:45])[H:46])=[O:24])([H:47])[H:48]):[C:25]([H:49]):[C:26](=[O:27]):[O:28]:[C:29]:2:[C:30]:1[H:50])[H:51])[H:52]