SMIRKS
[H]C1:C(N([H])[C:10]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:46])[N:3]([H:29])[H:30])[H:45])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([N:9]([H:31])[H:32])[H:38])=[O:11]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H].[H][O:28][H:47]>>[N:1](=[C:2]([N:3]([H:29])[H:30])[N:4]([C:5]([C:6]([C:7]([C@@:8]([N:9]([H:31])[H:32])([C:10](=[O:11])[O:28][H:47])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:46]
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-R5414
[N:1](=[C:2]([N:3]([H:29])[H:30])[N:4]([C:5]([C:6]([C:7]([C@@:8]([N:9]([H:31])[H:32])([C:10](=[O:11])[N:12]([C:13]1:[C:14]([H:33]):[C:15]([H:34]):[C:16]2:[C:17]([C:18]([F:19])([F:20])[F:21]):[C:22]([H:35]):[C:23](=[O:24]):[O:25]:[C:26]:2:[C:27]:1[H:36])[H:37])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:46].[H][O:28][H:47]>>[H][N:12]([C:13]1:[C:14]([H:33]):[C:15]([H:34]):[C:16]2:[C:17]([C:18]([F:19])([F:20])[F:21]):[C:22]([H:35]):[C:23](=[O:24]):[O:25]:[C:26]:2:[C:27]:1[H:36])[H:37].[N:1](=[C:2]([N:3]([H:29])[H:30])[N:4]([C:5]([C:6]([C:7]([C@@:8]([N:9]([H:31])[H:32])([C:10](=[O:11])[O:28][H:47])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:46]