SMIRKS
[H]C1:C(N([H])[C:31]([C@@:26]([N:25]([C:23]([C@:5]([C@:3]([C:2]([C:1]([H:85])([H:86])[H:87])([H:83])[H:84])([C:4]([H:50])([H:51])[H:52])[H:82])([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:53])([H:54])[H:55])([H:56])[H:57])([N:15]([C:16](=[O:17])[C@@:18]([N:19]([H:58])[H:59])([C:20]([C:21]([H:60])([H:61])[H:62])([C:22]([H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])[H:81])=[O:24])[H:80])([C:27]([C:28](=[O:29])[O:30][H:71])([H:72])[H:73])[H:79])=[O:32]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H].[H][O:49][H:88]>>[C:1]([C:2]([C@:3]([C:4]([H:50])([H:51])[H:52])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:53])([H:54])[H:55])([H:56])[H:57])([N:15]([C:16](=[O:17])[C@@:18]([N:19]([H:58])[H:59])([C:20]([C:21]([H:60])([H:61])[H:62])([C:22]([H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28](=[O:29])[O:30][H:71])([H:72])[H:73])([C:31](=[O:32])[O:49][H:88])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])([H:85])([H:86])[H:87]
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-R5995
[C:1]([C:2]([C@:3]([C:4]([H:50])([H:51])[H:52])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:53])([H:54])[H:55])([H:56])[H:57])([N:15]([C:16](=[O:17])[C@@:18]([N:19]([H:58])[H:59])([C:20]([C:21]([H:60])([H:61])[H:62])([C:22]([H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28](=[O:29])[O:30][H:71])([H:72])[H:73])([C:31](=[O:32])[N:33]([C:34]1:[C:35]([H:74]):[C:36]([H:75]):[C:37]2:[C:38]([C:39]([F:40])([F:41])[F:42]):[C:43]([H:76]):[C:44](=[O:45]):[O:46]:[C:47]:2:[C:48]:1[H:77])[H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])([H:85])([H:86])[H:87].[H][O:49][H:88]>>[C:1]([C:2]([C@:3]([C:4]([H:50])([H:51])[H:52])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:53])([H:54])[H:55])([H:56])[H:57])([N:15]([C:16](=[O:17])[C@@:18]([N:19]([H:58])[H:59])([C:20]([C:21]([H:60])([H:61])[H:62])([C:22]([H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28](=[O:29])[O:30][H:71])([H:72])[H:73])([C:31](=[O:32])[O:49][H:88])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])([H:85])([H:86])[H:87].[H][N:33]([C:34]1:[C:35]([H:74]):[C:36]([H:75]):[C:37]2:[C:38]([C:39]([F:40])([F:41])[F:42]):[C:43]([H:76]):[C:44](=[O:45]):[O:46]:[C:47]:2:[C:48]:1[H:77])[H:78]