SMIRKS
[H]C1:C(N([H])[C:11]([C@:2]([C:1]([H:45])([H:46])[H:47])([N:3]([C:4](=[O:5])[C@:6]2([H:30])[C:7]([H:31])([H:32])[C:8]([H:33])([H:34])[C:9]([H:35])([H:36])[N:10]2[H:37])[H:38])[H:44])=[O:12]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H].[H][O:29][H:48]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C@:6]1([H:30])[C:7]([H:31])([H:32])[C:8]([H:33])([H:34])[C:9]([H:35])([H:36])[N:10]1[H:37])[H:38])([C:11](=[O:12])[O:29][H:48])[H:44])([H:45])([H:46])[H:47]
Derived Operators
EVODEX.1-F478 - Elemental Balance
| O | -2 |
| C | -10 |
| N | -1 |
| F | -3 |
| H | -6 |
EVODEX.1-M457 - Mass Difference
-229.03507999999997
EVODEX.1-E1292 - Reaction Operator E
[#6:28](-[#6@@:23])(=[#8:29])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:49](-[H:84])-[H]>>[#6:28](-[#6@@:23])(=[#8:29])-[#8:49]-[H:84]
EVODEX.1-C901 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:31]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H].[H]-[#8:49]>>[#6:31]-[#8:49]
EVODEX.1-N1135 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:31](-[#6@@:26])=[#8:32]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H].[H]-[#8:49]-[H:88]>>[#6:31](-[#6@@:26])(=[#8:32])-[#8:49]-[H:88]
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-R5620
[C:1]([C@:2]([N:3]([C:4](=[O:5])[C@:6]1([H:30])[C:7]([H:31])([H:32])[C:8]([H:33])([H:34])[C:9]([H:35])([H:36])[N:10]1[H:37])[H:38])([C:11](=[O:12])[N:13]([C:14]1:[C:15]([H:39]):[C:16]([H:40]):[C:17]2:[C:18]([C:19]([F:20])([F:21])[F:22]):[C:23]([H:41]):[C:24](=[O:25]):[O:26]:[C:27]:2:[C:28]:1[H:42])[H:43])[H:44])([H:45])([H:46])[H:47].[H][O:29][H:48]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C@:6]1([H:30])[C:7]([H:31])([H:32])[C:8]([H:33])([H:34])[C:9]([H:35])([H:36])[N:10]1[H:37])[H:38])([C:11](=[O:12])[O:29][H:48])[H:44])([H:45])([H:46])[H:47].[H][N:13]([C:14]1:[C:15]([H:39]):[C:16]([H:40]):[C:17]2:[C:18]([C:19]([F:20])([F:21])[F:22]):[C:23]([H:41]):[C:24](=[O:25]):[O:26]:[C:27]:2:[C:28]:1[H:42])[H:43]